diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index 9053015d8..6ddcb148f 100644 Binary files a/.doctrees/environment.pickle and b/.doctrees/environment.pickle differ diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb index dde2812b8..081ee20b8 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:24.009990Z", - "iopub.status.busy": "2023-09-29T05:22:24.009590Z", - "iopub.status.idle": "2023-09-29T05:22:24.147609Z", - "shell.execute_reply": "2023-09-29T05:22:24.146637Z" + "iopub.execute_input": "2023-10-06T05:18:13.320471Z", + "iopub.status.busy": "2023-10-06T05:18:13.320111Z", + "iopub.status.idle": "2023-10-06T05:18:13.458296Z", + "shell.execute_reply": "2023-10-06T05:18:13.457444Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -110,10 +110,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:24.153819Z", - "iopub.status.busy": "2023-09-29T05:22:24.153584Z", - "iopub.status.idle": "2023-09-29T05:22:31.978880Z", - "shell.execute_reply": "2023-09-29T05:22:31.977846Z" + "iopub.execute_input": "2023-10-06T05:18:13.463098Z", + "iopub.status.busy": "2023-10-06T05:18:13.462447Z", + "iopub.status.idle": "2023-10-06T05:18:21.407601Z", + "shell.execute_reply": "2023-10-06T05:18:21.406751Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:31.984612Z", - "iopub.status.busy": "2023-09-29T05:22:31.983996Z", - "iopub.status.idle": "2023-09-29T05:22:32.230581Z", - "shell.execute_reply": "2023-09-29T05:22:32.229752Z" + "iopub.execute_input": "2023-10-06T05:18:21.412255Z", + "iopub.status.busy": "2023-10-06T05:18:21.411981Z", + "iopub.status.idle": "2023-10-06T05:18:21.658821Z", + "shell.execute_reply": "2023-10-06T05:18:21.657801Z" } }, "outputs": [ @@ -174,10 +174,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.234936Z", - "iopub.status.busy": "2023-09-29T05:22:32.234343Z", - "iopub.status.idle": "2023-09-29T05:22:32.352872Z", - "shell.execute_reply": "2023-09-29T05:22:32.351660Z" + "iopub.execute_input": "2023-10-06T05:18:21.663320Z", + "iopub.status.busy": "2023-10-06T05:18:21.663081Z", + "iopub.status.idle": "2023-10-06T05:18:21.778181Z", + "shell.execute_reply": "2023-10-06T05:18:21.777206Z" } }, "outputs": [ @@ -221,10 +221,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.357446Z", - "iopub.status.busy": "2023-09-29T05:22:32.357007Z", - "iopub.status.idle": "2023-09-29T05:22:32.472109Z", - "shell.execute_reply": "2023-09-29T05:22:32.470876Z" + "iopub.execute_input": "2023-10-06T05:18:21.785588Z", + "iopub.status.busy": "2023-10-06T05:18:21.785311Z", + "iopub.status.idle": "2023-10-06T05:18:21.899732Z", + "shell.execute_reply": "2023-10-06T05:18:21.898894Z" } }, "outputs": [ @@ -253,10 +253,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.476777Z", - "iopub.status.busy": "2023-09-29T05:22:32.476152Z", - "iopub.status.idle": "2023-09-29T05:22:39.422662Z", - "shell.execute_reply": "2023-09-29T05:22:39.421611Z" + "iopub.execute_input": "2023-10-06T05:18:21.903802Z", + "iopub.status.busy": "2023-10-06T05:18:21.903548Z", + "iopub.status.idle": "2023-10-06T05:18:28.792501Z", + "shell.execute_reply": "2023-10-06T05:18:28.791449Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:39.427152Z", - "iopub.status.busy": "2023-09-29T05:22:39.426585Z", - "iopub.status.idle": "2023-09-29T05:22:41.832809Z", - "shell.execute_reply": "2023-09-29T05:22:41.831984Z" + "iopub.execute_input": "2023-10-06T05:18:28.798072Z", + "iopub.status.busy": "2023-10-06T05:18:28.797469Z", + "iopub.status.idle": "2023-10-06T05:18:31.213461Z", + "shell.execute_reply": "2023-10-06T05:18:31.212661Z" } }, "outputs": [ @@ -301,17 +301,17 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", "... partialcharges Using 1 threads\r\n", "... ... Loading QM data from methane.orb\r\n", "... ... ===== Running on 1 threads ===== \r\n", - "... ... 2023-9-29 5:22:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2023-9-29 5:22:39 Calculating ESP at CHELPG grid points\r\n", - "... ... 2023-9-29 5:22:41 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.42618e-14\r\n", + "... ... 2023-10-6 5:18:29 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2023-10-6 5:18:29 Calculating ESP at CHELPG grid points\r\n", + "... ... 2023-10-6 5:18:31 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42202e-14\r\n", "... ... RMSE of fit: 0.00221585\r\n", "... ... RRMSE of fit: 0.107179\r\n", "... ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -339,10 +339,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:41.837575Z", - "iopub.status.busy": "2023-09-29T05:22:41.837137Z", - "iopub.status.idle": "2023-09-29T05:22:41.981089Z", - "shell.execute_reply": "2023-09-29T05:22:41.980302Z" + "iopub.execute_input": "2023-10-06T05:18:31.217517Z", + "iopub.status.busy": "2023-10-06T05:18:31.216991Z", + "iopub.status.idle": "2023-10-06T05:18:31.361258Z", + "shell.execute_reply": "2023-10-06T05:18:31.360428Z" } }, "outputs": [ @@ -356,7 +356,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -398,10 +398,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:41.986141Z", - "iopub.status.busy": "2023-09-29T05:22:41.985619Z", - "iopub.status.idle": "2023-09-29T05:22:44.464880Z", - "shell.execute_reply": "2023-09-29T05:22:44.464092Z" + "iopub.execute_input": "2023-10-06T05:18:31.367052Z", + "iopub.status.busy": "2023-10-06T05:18:31.366469Z", + "iopub.status.idle": "2023-10-06T05:18:33.682012Z", + "shell.execute_reply": "2023-10-06T05:18:33.681163Z" } }, "outputs": [ @@ -436,10 +436,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:44.469880Z", - "iopub.status.busy": "2023-09-29T05:22:44.469294Z", - "iopub.status.idle": "2023-09-29T05:22:46.522723Z", - "shell.execute_reply": "2023-09-29T05:22:46.522118Z" + "iopub.execute_input": "2023-10-06T05:18:33.686920Z", + "iopub.status.busy": "2023-10-06T05:18:33.686371Z", + "iopub.status.idle": "2023-10-06T05:18:35.197857Z", + "shell.execute_reply": "2023-10-06T05:18:35.197230Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb index 16ab2d039..878333290 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb @@ -35,10 +35,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:49.014059Z", - "iopub.status.busy": "2023-09-29T05:22:49.013422Z", - "iopub.status.idle": "2023-09-29T05:22:50.998922Z", - "shell.execute_reply": "2023-09-29T05:22:50.997715Z" + "iopub.execute_input": "2023-10-06T05:18:37.937975Z", + "iopub.status.busy": "2023-10-06T05:18:37.937351Z", + "iopub.status.idle": "2023-10-06T05:18:39.912458Z", + "shell.execute_reply": "2023-10-06T05:18:39.911468Z" } }, "outputs": [ @@ -91,10 +91,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:51.004790Z", - "iopub.status.busy": "2023-09-29T05:22:51.004553Z", - "iopub.status.idle": "2023-09-29T05:22:52.312112Z", - "shell.execute_reply": "2023-09-29T05:22:52.310768Z" + "iopub.execute_input": "2023-10-06T05:18:39.917627Z", + "iopub.status.busy": "2023-10-06T05:18:39.916980Z", + "iopub.status.idle": "2023-10-06T05:18:41.217393Z", + "shell.execute_reply": "2023-10-06T05:18:41.216613Z" } }, "outputs": [ @@ -108,7 +108,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -146,10 +146,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.316684Z", - "iopub.status.busy": "2023-09-29T05:22:52.316124Z", - "iopub.status.idle": "2023-09-29T05:22:52.432543Z", - "shell.execute_reply": "2023-09-29T05:22:52.431685Z" + "iopub.execute_input": "2023-10-06T05:18:41.222178Z", + "iopub.status.busy": "2023-10-06T05:18:41.221747Z", + "iopub.status.idle": "2023-10-06T05:18:41.338695Z", + "shell.execute_reply": "2023-10-06T05:18:41.337841Z" } }, "outputs": [ @@ -183,10 +183,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.437402Z", - "iopub.status.busy": "2023-09-29T05:22:52.436959Z", - "iopub.status.idle": "2023-09-29T05:22:53.909698Z", - "shell.execute_reply": "2023-09-29T05:22:53.909087Z" + "iopub.execute_input": "2023-10-06T05:18:41.342794Z", + "iopub.status.busy": "2023-10-06T05:18:41.342541Z", + "iopub.status.idle": "2023-10-06T05:18:42.849748Z", + "shell.execute_reply": "2023-10-06T05:18:42.849124Z" } }, "outputs": [ @@ -234,10 +234,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:53.914374Z", - "iopub.status.busy": "2023-09-29T05:22:53.913262Z", - "iopub.status.idle": "2023-09-29T05:22:55.071425Z", - "shell.execute_reply": "2023-09-29T05:22:55.070640Z" + "iopub.execute_input": "2023-10-06T05:18:42.854183Z", + "iopub.status.busy": "2023-10-06T05:18:42.853036Z", + "iopub.status.idle": "2023-10-06T05:18:44.010920Z", + "shell.execute_reply": "2023-10-06T05:18:44.009907Z" } }, "outputs": [ @@ -251,7 +251,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -285,10 +285,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.075790Z", - "iopub.status.busy": "2023-09-29T05:22:55.075262Z", - "iopub.status.idle": "2023-09-29T05:22:55.195900Z", - "shell.execute_reply": "2023-09-29T05:22:55.194694Z" + "iopub.execute_input": "2023-10-06T05:18:44.016151Z", + "iopub.status.busy": "2023-10-06T05:18:44.015573Z", + "iopub.status.idle": "2023-10-06T05:18:44.136767Z", + "shell.execute_reply": "2023-10-06T05:18:44.136042Z" } }, "outputs": [ @@ -323,10 +323,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.199311Z", - "iopub.status.busy": "2023-09-29T05:22:55.198801Z", - "iopub.status.idle": "2023-09-29T05:22:56.334562Z", - "shell.execute_reply": "2023-09-29T05:22:56.333701Z" + "iopub.execute_input": "2023-10-06T05:18:44.141962Z", + "iopub.status.busy": "2023-10-06T05:18:44.141407Z", + "iopub.status.idle": "2023-10-06T05:18:45.265550Z", + "shell.execute_reply": "2023-10-06T05:18:45.264672Z" } }, "outputs": [ @@ -340,7 +340,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb index 5ef26eefe..160f96773 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:58.973121Z", - "iopub.status.busy": "2023-09-29T05:22:58.972894Z", - "iopub.status.idle": "2023-09-29T05:22:59.113426Z", - "shell.execute_reply": "2023-09-29T05:22:59.112331Z" + "iopub.execute_input": "2023-10-06T05:18:47.759656Z", + "iopub.status.busy": "2023-10-06T05:18:47.759031Z", + "iopub.status.idle": "2023-10-06T05:18:47.908161Z", + "shell.execute_reply": "2023-10-06T05:18:47.907465Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -116,10 +116,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:59.118043Z", - "iopub.status.busy": "2023-09-29T05:22:59.117506Z", - "iopub.status.idle": "2023-09-29T05:22:59.233662Z", - "shell.execute_reply": "2023-09-29T05:22:59.232623Z" + "iopub.execute_input": "2023-10-06T05:18:47.914485Z", + "iopub.status.busy": "2023-10-06T05:18:47.914243Z", + "iopub.status.idle": "2023-10-06T05:18:48.032104Z", + "shell.execute_reply": "2023-10-06T05:18:48.030987Z" } }, "outputs": [], @@ -146,10 +146,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:59.237962Z", - "iopub.status.busy": "2023-09-29T05:22:59.237378Z", - "iopub.status.idle": "2023-09-29T05:23:00.785261Z", - "shell.execute_reply": "2023-09-29T05:23:00.784471Z" + "iopub.execute_input": "2023-10-06T05:18:48.037053Z", + "iopub.status.busy": "2023-10-06T05:18:48.036525Z", + "iopub.status.idle": "2023-10-06T05:18:49.546639Z", + "shell.execute_reply": "2023-10-06T05:18:49.545853Z" } }, "outputs": [ @@ -163,7 +163,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_map, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n", "Note: file tpx version 103, software tpx version 116\r\n", @@ -11200,10 +11200,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:00.789808Z", - "iopub.status.busy": "2023-09-29T05:23:00.789219Z", - "iopub.status.idle": "2023-09-29T05:23:02.151435Z", - "shell.execute_reply": "2023-09-29T05:23:02.149992Z" + "iopub.execute_input": "2023-10-06T05:18:49.551729Z", + "iopub.status.busy": "2023-10-06T05:18:49.551107Z", + "iopub.status.idle": "2023-10-06T05:18:50.919352Z", + "shell.execute_reply": "2023-10-06T05:18:50.917994Z" } }, "outputs": [ @@ -11217,7 +11217,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -11266,10 +11266,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:02.156281Z", - "iopub.status.busy": "2023-09-29T05:23:02.155742Z", - "iopub.status.idle": "2023-09-29T05:23:04.251764Z", - "shell.execute_reply": "2023-09-29T05:23:04.250873Z" + "iopub.execute_input": "2023-10-06T05:18:50.924126Z", + "iopub.status.busy": "2023-10-06T05:18:50.923696Z", + "iopub.status.idle": "2023-10-06T05:18:53.006690Z", + "shell.execute_reply": "2023-10-06T05:18:53.005857Z" } }, "outputs": [ @@ -11283,7 +11283,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -11325,10 +11325,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:04.256542Z", - "iopub.status.busy": "2023-09-29T05:23:04.256114Z", - "iopub.status.idle": "2023-09-29T05:23:05.919560Z", - "shell.execute_reply": "2023-09-29T05:23:05.918366Z" + "iopub.execute_input": "2023-10-06T05:18:53.011530Z", + "iopub.status.busy": "2023-10-06T05:18:53.010970Z", + "iopub.status.idle": "2023-10-06T05:18:54.679704Z", + "shell.execute_reply": "2023-10-06T05:18:54.678683Z" } }, "outputs": [ @@ -11342,7 +11342,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -11377,10 +11377,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:05.924050Z", - "iopub.status.busy": "2023-09-29T05:23:05.923478Z", - "iopub.status.idle": "2023-09-29T05:23:06.993257Z", - "shell.execute_reply": "2023-09-29T05:23:06.992174Z" + "iopub.execute_input": "2023-10-06T05:18:54.684272Z", + "iopub.status.busy": "2023-10-06T05:18:54.683862Z", + "iopub.status.idle": "2023-10-06T05:18:55.785921Z", + "shell.execute_reply": "2023-10-06T05:18:55.785060Z" } }, "outputs": [ @@ -11394,7 +11394,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11461,10 +11461,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:06.997835Z", - "iopub.status.busy": "2023-09-29T05:23:06.997388Z", - "iopub.status.idle": "2023-09-29T05:23:07.589842Z", - "shell.execute_reply": "2023-09-29T05:23:07.588645Z" + "iopub.execute_input": "2023-10-06T05:18:55.790859Z", + "iopub.status.busy": "2023-10-06T05:18:55.790349Z", + "iopub.status.idle": "2023-10-06T05:18:56.386405Z", + "shell.execute_reply": "2023-10-06T05:18:56.385452Z" } }, "outputs": [], @@ -11488,10 +11488,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:07.594004Z", - "iopub.status.busy": "2023-09-29T05:23:07.593769Z", - "iopub.status.idle": "2023-09-29T05:23:11.988713Z", - "shell.execute_reply": "2023-09-29T05:23:11.987639Z" + "iopub.execute_input": "2023-10-06T05:18:56.390760Z", + "iopub.status.busy": "2023-10-06T05:18:56.390190Z", + "iopub.status.idle": "2023-10-06T05:19:00.832800Z", + "shell.execute_reply": "2023-10-06T05:19:00.831960Z" } }, "outputs": [ @@ -11505,7 +11505,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11528,18 +11528,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:57 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:57 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", "T00 ERR ... Total static energy [hrt]= 8.121948104e-05\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0001235439304\r\n", "T00 ERR ... Total energy [hrt]= -4.232444934e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11547,18 +11547,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 25, estimated error: 3.561236619e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:57 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:57 CG: #iterations: 25, estimated error: 3.557908664e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.0009055590147\r\n", "T00 ERR ... Total polar energy [hrt]= -0.03058901388\r\n", "T00 ERR ... Total energy [hrt]= -0.0314945729\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11566,18 +11566,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:58 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:58 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.001994038371\r\n", "T00 ERR ... Total polar energy [hrt]= -0.02768723937\r\n", "T00 ERR ... Total energy [hrt]= -0.025693201\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11585,18 +11585,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:58 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:58 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0002401293715\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0004782854373\r\n", "T00 ERR ... Total energy [hrt]= -0.0002381560658\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11611,7 +11611,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11654,10 +11654,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:11.994341Z", - "iopub.status.busy": "2023-09-29T05:23:11.993863Z", - "iopub.status.idle": "2023-09-29T05:23:13.142291Z", - "shell.execute_reply": "2023-09-29T05:23:13.141231Z" + "iopub.execute_input": "2023-10-06T05:19:00.837612Z", + "iopub.status.busy": "2023-10-06T05:19:00.837162Z", + "iopub.status.idle": "2023-10-06T05:19:02.005202Z", + "shell.execute_reply": "2023-10-06T05:19:02.004388Z" } }, "outputs": [ @@ -11671,7 +11671,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -11709,10 +11709,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.147641Z", - "iopub.status.busy": "2023-09-29T05:23:13.146987Z", - "iopub.status.idle": "2023-09-29T05:23:13.264522Z", - "shell.execute_reply": "2023-09-29T05:23:13.263386Z" + "iopub.execute_input": "2023-10-06T05:19:02.009628Z", + "iopub.status.busy": "2023-10-06T05:19:02.009166Z", + "iopub.status.idle": "2023-10-06T05:19:02.124201Z", + "shell.execute_reply": "2023-10-06T05:19:02.123369Z" } }, "outputs": [ @@ -11746,10 +11746,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.270063Z", - "iopub.status.busy": "2023-09-29T05:23:13.268706Z", - "iopub.status.idle": "2023-09-29T05:23:13.384173Z", - "shell.execute_reply": "2023-09-29T05:23:13.383414Z" + "iopub.execute_input": "2023-10-06T05:19:02.129649Z", + "iopub.status.busy": "2023-10-06T05:19:02.128988Z", + "iopub.status.idle": "2023-10-06T05:19:02.244402Z", + "shell.execute_reply": "2023-10-06T05:19:02.243549Z" } }, "outputs": [ @@ -11802,10 +11802,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.388623Z", - "iopub.status.busy": "2023-09-29T05:23:13.388134Z", - "iopub.status.idle": "2023-09-29T05:23:14.720420Z", - "shell.execute_reply": "2023-09-29T05:23:14.719327Z" + "iopub.execute_input": "2023-10-06T05:19:02.253853Z", + "iopub.status.busy": "2023-10-06T05:19:02.253362Z", + "iopub.status.idle": "2023-10-06T05:19:03.596205Z", + "shell.execute_reply": "2023-10-06T05:19:03.595158Z" } }, "outputs": [ @@ -11819,7 +11819,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -11857,10 +11857,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:14.726800Z", - "iopub.status.busy": "2023-09-29T05:23:14.725342Z", - "iopub.status.idle": "2023-09-29T05:23:24.109616Z", - "shell.execute_reply": "2023-09-29T05:23:24.108790Z" + "iopub.execute_input": "2023-10-06T05:19:03.600797Z", + "iopub.status.busy": "2023-10-06T05:19:03.600557Z", + "iopub.status.idle": "2023-10-06T05:19:13.295711Z", + "shell.execute_reply": "2023-10-06T05:19:13.294911Z" } }, "outputs": [ @@ -11874,7 +11874,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -11894,7 +11894,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:15 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:4 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11903,9 +11903,9 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Netcharge constrained to 0\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Netcharge constrained to 0\r\n", "T00 ERR ... Sum of fitted charges: -9.71445e-17\r\n", "T00 ERR ... RMSE of fit: 0.00116442\r\n", "T00 ERR ... RRMSE of fit: 0.0678743\r\n", @@ -11914,14 +11914,14 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11930,10 +11930,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -1.11022e-16\r\n", "T00 ERR ... RMSE of fit: 0.00114403\r\n", "T00 ERR ... RRMSE of fit: 0.0642009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -11941,7 +11941,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -11985,10 +11985,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.114207Z", - "iopub.status.busy": "2023-09-29T05:23:24.113950Z", - "iopub.status.idle": "2023-09-29T05:23:24.229148Z", - "shell.execute_reply": "2023-09-29T05:23:24.228349Z" + "iopub.execute_input": "2023-10-06T05:19:13.300401Z", + "iopub.status.busy": "2023-10-06T05:19:13.299954Z", + "iopub.status.idle": "2023-10-06T05:19:13.414028Z", + "shell.execute_reply": "2023-10-06T05:19:13.413193Z" } }, "outputs": [ @@ -12041,10 +12041,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.233681Z", - "iopub.status.busy": "2023-09-29T05:23:24.233246Z", - "iopub.status.idle": "2023-09-29T05:23:25.391577Z", - "shell.execute_reply": "2023-09-29T05:23:25.390749Z" + "iopub.execute_input": "2023-10-06T05:19:13.419339Z", + "iopub.status.busy": "2023-10-06T05:19:13.418843Z", + "iopub.status.idle": "2023-10-06T05:19:14.565057Z", + "shell.execute_reply": "2023-10-06T05:19:14.564292Z" } }, "outputs": [ @@ -12058,7 +12058,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12094,10 +12094,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.395862Z", - "iopub.status.busy": "2023-09-29T05:23:25.395348Z", - "iopub.status.idle": "2023-09-29T05:23:25.655577Z", - "shell.execute_reply": "2023-09-29T05:23:25.654568Z" + "iopub.execute_input": "2023-10-06T05:19:14.570243Z", + "iopub.status.busy": "2023-10-06T05:19:14.569672Z", + "iopub.status.idle": "2023-10-06T05:19:14.829457Z", + "shell.execute_reply": "2023-10-06T05:19:14.828345Z" } }, "outputs": [], @@ -12118,10 +12118,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.659902Z", - "iopub.status.busy": "2023-09-29T05:23:25.659395Z", - "iopub.status.idle": "2023-09-29T05:23:33.403400Z", - "shell.execute_reply": "2023-09-29T05:23:33.402226Z" + "iopub.execute_input": "2023-10-06T05:19:14.835132Z", + "iopub.status.busy": "2023-10-06T05:19:14.833699Z", + "iopub.status.idle": "2023-10-06T05:19:22.817825Z", + "shell.execute_reply": "2023-10-06T05:19:22.817010Z" } }, "outputs": [ @@ -12135,7 +12135,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12155,7 +12155,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:27 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2023-10-6 5:19:16 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -12168,7 +12168,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:23:31 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:19:21 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -12197,10 +12197,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:33.408511Z", - "iopub.status.busy": "2023-09-29T05:23:33.408006Z", - "iopub.status.idle": "2023-09-29T05:23:35.283221Z", - "shell.execute_reply": "2023-09-29T05:23:35.282199Z" + "iopub.execute_input": "2023-10-06T05:19:22.822850Z", + "iopub.status.busy": "2023-10-06T05:19:22.822396Z", + "iopub.status.idle": "2023-10-06T05:19:24.716912Z", + "shell.execute_reply": "2023-10-06T05:19:24.716091Z" } }, "outputs": [ @@ -12214,7 +12214,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12259,10 +12259,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:35.289067Z", - "iopub.status.busy": "2023-09-29T05:23:35.288546Z", - "iopub.status.idle": "2023-09-29T05:23:36.449792Z", - "shell.execute_reply": "2023-09-29T05:23:36.448556Z" + "iopub.execute_input": "2023-10-06T05:19:24.723005Z", + "iopub.status.busy": "2023-10-06T05:19:24.721574Z", + "iopub.status.idle": "2023-10-06T05:19:25.887823Z", + "shell.execute_reply": "2023-10-06T05:19:25.886973Z" } }, "outputs": [ @@ -12276,7 +12276,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12305,10 +12305,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.454627Z", - "iopub.status.busy": "2023-09-29T05:23:36.454175Z", - "iopub.status.idle": "2023-09-29T05:23:36.568541Z", - "shell.execute_reply": "2023-09-29T05:23:36.567811Z" + "iopub.execute_input": "2023-10-06T05:19:25.891803Z", + "iopub.status.busy": "2023-10-06T05:19:25.891357Z", + "iopub.status.idle": "2023-10-06T05:19:26.007092Z", + "shell.execute_reply": "2023-10-06T05:19:26.006266Z" } }, "outputs": [ @@ -12350,10 +12350,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.572744Z", - "iopub.status.busy": "2023-09-29T05:23:36.572295Z", - "iopub.status.idle": "2023-09-29T05:23:39.677111Z", - "shell.execute_reply": "2023-09-29T05:23:39.676377Z" + "iopub.execute_input": "2023-10-06T05:19:26.012044Z", + "iopub.status.busy": "2023-10-06T05:19:26.011592Z", + "iopub.status.idle": "2023-10-06T05:19:29.095693Z", + "shell.execute_reply": "2023-10-06T05:19:29.094878Z" } }, "outputs": [ @@ -12367,7 +12367,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12387,7 +12387,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:38 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2023-10-6 5:19:27 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -12410,10 +12410,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:39.681015Z", - "iopub.status.busy": "2023-09-29T05:23:39.680534Z", - "iopub.status.idle": "2023-09-29T05:23:41.609647Z", - "shell.execute_reply": "2023-09-29T05:23:41.608823Z" + "iopub.execute_input": "2023-10-06T05:19:29.100599Z", + "iopub.status.busy": "2023-10-06T05:19:29.100023Z", + "iopub.status.idle": "2023-10-06T05:19:31.063458Z", + "shell.execute_reply": "2023-10-06T05:19:31.062599Z" } }, "outputs": [ @@ -12427,7 +12427,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12465,10 +12465,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:41.618364Z", - "iopub.status.busy": "2023-09-29T05:23:41.616309Z", - "iopub.status.idle": "2023-09-29T05:23:42.613846Z", - "shell.execute_reply": "2023-09-29T05:23:42.613006Z" + "iopub.execute_input": "2023-10-06T05:19:31.068436Z", + "iopub.status.busy": "2023-10-06T05:19:31.068160Z", + "iopub.status.idle": "2023-10-06T05:19:32.070558Z", + "shell.execute_reply": "2023-10-06T05:19:32.069749Z" } }, "outputs": [ @@ -12482,7 +12482,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -12523,10 +12523,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.619677Z", - "iopub.status.busy": "2023-09-29T05:23:42.619001Z", - "iopub.status.idle": "2023-09-29T05:23:42.733438Z", - "shell.execute_reply": "2023-09-29T05:23:42.732139Z" + "iopub.execute_input": "2023-10-06T05:19:32.075241Z", + "iopub.status.busy": "2023-10-06T05:19:32.074756Z", + "iopub.status.idle": "2023-10-06T05:19:32.190457Z", + "shell.execute_reply": "2023-10-06T05:19:32.189608Z" } }, "outputs": [ @@ -12597,10 +12597,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.737713Z", - "iopub.status.busy": "2023-09-29T05:23:42.737042Z", - "iopub.status.idle": "2023-09-29T05:23:43.820478Z", - "shell.execute_reply": "2023-09-29T05:23:43.819656Z" + "iopub.execute_input": "2023-10-06T05:19:32.195318Z", + "iopub.status.busy": "2023-10-06T05:19:32.194767Z", + "iopub.status.idle": "2023-10-06T05:19:33.282265Z", + "shell.execute_reply": "2023-10-06T05:19:33.281428Z" } }, "outputs": [ @@ -12614,7 +12614,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12650,10 +12650,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:43.825059Z", - "iopub.status.busy": "2023-09-29T05:23:43.824449Z", - "iopub.status.idle": "2023-09-29T05:24:45.922082Z", - "shell.execute_reply": "2023-09-29T05:24:45.921013Z" + "iopub.execute_input": "2023-10-06T05:19:33.287535Z", + "iopub.status.busy": "2023-10-06T05:19:33.286916Z", + "iopub.status.idle": "2023-10-06T05:20:36.544249Z", + "shell.execute_reply": "2023-10-06T05:20:36.543432Z" } }, "outputs": [ @@ -12667,7 +12667,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12688,29 +12688,29 @@ "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80255e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80848e+14\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:45 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:35 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12720,10 +12720,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:45 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:35 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -12777,78 +12777,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:36 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:46 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0359472398464\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.016487997892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0.000106876037705\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.000315586011688\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 2.08700287608e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.49285449172e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 1.08550543925e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.62240007487e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 3.00317810595e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -4.09762890285e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 8.25971418194e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -3.22444293488e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 1.31692976505e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -2.53663756666e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy has converged to -2.53663757e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692977e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.03068376106\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot 0.000106876037684\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.000315586011692\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 2.08700287185e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.49285434961e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.08550543543e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.6223290206e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 3.00317801411e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -4.09798417422e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 8.2597138846e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -3.22373239214e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.31693235194e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693235e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -12868,44 +12868,44 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426794\r\n", - "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433494\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426792\r\n", + "\t\t dy=0.00987002179614\r\n", + "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DFT calculation took 2.779064447 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DFT calculation took 2.828550574 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:38 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006100905345\r\n", "T00 ERR ... Total energy [hrt]= 0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12915,10 +12915,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:49 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:38 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -12972,78 +12972,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:39 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:39 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0359653748475\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0793434828998\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0164967826907\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0306983021702\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot 0.000106148163319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.000313153880619\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -0.00235376778968\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 2.08661333263e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.45326276627e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.08473658453e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.62858179667e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 3.00633338454e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -4.08832079302e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 8.27826920557e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -3.2486013879e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.32055792917e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.47268872045e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055793e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:39 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0793434828998\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0164967826907\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0306983021701\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0.000106148163248\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.000313153880562\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.00235376778969\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 2.08661333534e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.45326248205e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 1.08473658726e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.62858179667e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 3.00633341091e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -4.08789446738e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 8.27826933645e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -3.25286464431e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 1.32054386836e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -2.47268872045e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054387e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Non Local Ex contribution -1.63929070408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492575683\r\n", @@ -13063,44 +13063,44 @@ "T00 ERR ... 14 0 +1.0885046099\r\n", "T00 ERR ... 15 0 +1.0894811770\r\n", "T00 ERR ... 16 0 +1.7107222299\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00685376198585\r\n", - "\t\t dy=0.00923445963331\r\n", + "\t\t dy=0.0092344596333\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DFT calculation took 2.841420198 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:52 CG: #iterations: 2, estimated error: 3.22550455157e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DFT calculation took 2.838769619 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 CG: #iterations: 2, estimated error: 3.22550455137e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814217\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840325\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13110,10 +13110,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:52 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:42 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -13167,78 +13167,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:43 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.197241349\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0359654229422\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0164968058627\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.030698340932\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0.000106146392696\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.000313148403257\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.00235377025966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.246684365\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 2.08661170624e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.453166843e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 1.08473724821e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.62772914539e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 3.00657687922e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -4.08881817293e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 8.27926718419e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -3.24433813148e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 1.32048106813e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -2.52953213931e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048107e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.197241349\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0359654229422\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.030698340932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot 0.000106146392682\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.000313148403282\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.00235377025965\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.246684365\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 2.08661170739e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.45316677194e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.08473725022e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.62836863385e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 3.00657689421e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -4.08839184729e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 8.27926712885e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -3.24931193063e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.3204707468e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.43716158366e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy has converged to -2.43716158e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047075e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Non Local Ex contribution -1.6392907273 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492587942\r\n", @@ -13258,26 +13258,26 @@ "T00 ERR ... 14 0 +1.0885031086\r\n", "T00 ERR ... 15 0 +1.0894779289\r\n", "T00 ERR ... 16 0 +1.7107209314\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0068494342642\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00684943426421\r\n", "\t\t dy=0.00921442548664\r\n", "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DFT calculation took 2.774746925 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DFT calculation took 2.860175141 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814189\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840353\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655169e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Region:polarregion 1 is converged deltaE=2.832832513e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Job converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Region:polarregion 1 is converged deltaE=2.832850081e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -13288,26 +13288,26 @@ "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13317,10 +13317,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:56 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:45 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -13374,78 +13374,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:46 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:47 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0359472398465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0164879978919\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot 0.000106876037712\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.000315586011707\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 2.08700287303e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.49285363907e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.08550543495e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.62261323769e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 3.00317799753e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -4.09748679431e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 8.25971381182e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -3.22799564856e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.31691950198e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.51532128459e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169195e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0306837610599\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0.000106876037712\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.000315586011649\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 2.08700287238e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -2.49285463383e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.08550543535e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.62211585778e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 3.00317800255e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -4.09841049986e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 8.25971382516e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -3.22160076394e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.31692646155e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.54374299402e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692646e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -13465,17 +13465,17 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179614\r\n", "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT calculation took 2.799046292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:58 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT calculation took 2.829186985 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13490,26 +13490,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215366 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n", @@ -13529,8 +13529,8 @@ "T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n", "T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825 \r\n", "T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580 \r\n", @@ -13549,23 +13549,23 @@ "T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876 \r\n", "T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399 \r\n", "T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737 \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 GW calculation took 0.203797418 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012248497secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW calculation took 0.208553637 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.012196872secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", @@ -13588,21 +13588,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012475703secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.013621892secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.885549497860 eV lamdba = +89.30 nm = +21.2565 = +1.0501 = -8.4211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n", @@ -13629,53 +13629,53 @@ "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +14.985587006340 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", + "T00 ERR ... S = 8 Omega = +14.985587006341 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +16.009228355992 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", + "T00 ERR ... S = 9 Omega = +16.009228355993 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -9.5007\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 BSE calculation took 0.031641968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE calculation took 0.029483315 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:49 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0001193903899\r\n", "T00 ERR ... Total energy [hrt]= 0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13685,10 +13685,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:49 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008\r\n", @@ -13742,78 +13742,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:50 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:50 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.14677432\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0359197359128\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0164747684455\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.030661703319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0.000107897781859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.232074057\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.000319005894098\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.00235142707854\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 2.08042243996e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.54917388531e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.08535260502e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.55120369275e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 3.02455661906e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -4.09173139815e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 8.29597288572e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -3.26423332808e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.36678460461e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.62900812231e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy has converged to -2.62900812e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667846e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:50 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.14677432\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.030661703319\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0.000107897781838\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.232074057\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.00031900589407\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.00235142707848\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 2.08042244329e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.54917416953e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 1.08535260977e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.55049315001e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 3.02455666817e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -4.09215772379e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 8.29597302983e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -3.26565441355e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 1.36678029234e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -2.64321897703e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678029e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Non Local Ex contribution -1.63926814108 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1480530314\r\n", @@ -13833,17 +13833,17 @@ "T00 ERR ... 14 0 +1.0898638092\r\n", "T00 ERR ... 15 0 +1.0916778626\r\n", "T00 ERR ... 16 0 +1.7119905785\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", - "\t\t dy=0.0290091967915\r\n", + "\t\t dy=0.0290091967914\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT calculation took 2.801929494 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT calculation took 2.941055494 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13858,26 +13858,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215441 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n", @@ -13897,8 +13897,8 @@ "T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n", "T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886 \r\n", "T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634 \r\n", @@ -13917,23 +13917,23 @@ "T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191196 \r\n", "T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759 \r\n", "T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538 \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW calculation took 0.204777569 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.01686191secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW calculation took 0.213739081 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.016933436secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.619603174146 eV lamdba = +106.72 nm = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -13943,11 +13943,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.865605923801 eV lamdba = +104.50 nm = +22.4625 = -10.5969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.686164683381 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", + "T00 ERR ... T = 5 Omega = +13.686164683382 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.776237527110 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.920043439219 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", + "T00 ERR ... T = 7 Omega = +13.920043439218 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.149913476379 eV lamdba = +87.63 nm = +22.7580 = -8.6081\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 71.0%\r\n", @@ -13957,24 +13957,24 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.012810311secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.013384886secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.853532391813 eV lamdba = +89.51 nm = +21.2270 = +1.0021 = -8.3756\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 99.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.911334530854 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -8.4336\r\n", @@ -14011,42 +14011,42 @@ "T00 ERR ... S = 10 Omega = +16.029823152366 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE calculation took 0.033743718 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE calculation took 0.033948774 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:3 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:53 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0005315652092\r\n", "T00 ERR ... Total energy [hrt]= 0.001441830663\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14056,10 +14056,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:3 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:53 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004\r\n", @@ -14113,78 +14113,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:4 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:5 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:54 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0359187177227\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.016474331752\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0306609320061\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0.000107901128722\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.000319032567207\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.00235136040768\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 2.06134472133e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -2.5496924394e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.08375740627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.48562059824e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 3.25965790403e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.98749477881e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 8.88688300936e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.91295884583e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.37598250477e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.84217094304e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759825e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2023-10-6 5:19:54 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.016474331752\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot 0.000107901128771\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.000319032567224\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.00235136040769\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 2.0613447204e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.54969236835e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 1.08375740427e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.48576270678e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 3.25965789531e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -3.98749477881e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 8.88688261156e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -3.91295884583e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 1.37595908397e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -2.87769807983e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595908e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Non Local Ex contribution -1.63926687355 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479923570\r\n", @@ -14204,17 +14204,17 @@ "T00 ERR ... 14 0 +1.0901107966\r\n", "T00 ERR ... 15 0 +1.0920241228\r\n", "T00 ERR ... 16 0 +1.7120593565\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", - "\t\t dy=0.0336860379672\r\n", + "\t\t dy=0.0336860379671\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT calculation took 2.954347592 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT calculation took 2.865338062 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14229,26 +14229,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215481 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14268,8 +14268,8 @@ "T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n", "T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828 \r\n", "T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587 \r\n", @@ -14288,23 +14288,23 @@ "T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534 \r\n", "T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775 \r\n", "T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586 \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW calculation took 0.200407263 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016696705secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW calculation took 0.209024416 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.014833007secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.603127102382 eV lamdba = +106.87 nm = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -14328,21 +14328,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016417698secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.013138083secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.844365793551 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n", @@ -14361,17 +14361,17 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601670280806 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.633252657788 eV lamdba = +84.74 nm = +22.8438 = +0.2777 = -8.4882\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.987794406127 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", + "T00 ERR ... S = 7 Omega = +14.987794406126 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.009516911838 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", + "T00 ERR ... S = 8 Omega = +15.009516911839 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%\r\n", "T00 ERR ... \r\n", @@ -14380,44 +14380,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031040524095 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE calculation took 0.03667229 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE calculation took 0.031612241 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:7 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:57 CG: #iterations: 5, estimated error: 3.9430638793e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0006914774473\r\n", "T00 ERR ... Total energy [hrt]= 0.001601742901\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14427,10 +14427,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:7 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:57 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002\r\n", @@ -14484,78 +14484,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2023-9-29 5:24:8 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.18177831\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0359184893321\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0164742465678\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0306607692472\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot 0.000107893193842\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.000318998771096\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.00235134156111\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 2.05176369794e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.54942122524e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 1.0828860261e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.45755416017e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 3.38123577425e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -3.93583832192e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 9.01558796189e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -4.22915036324e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 1.37149192591e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -2.91322521662e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149193e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.18177831\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.0306607692471\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot 0.000107893193842\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.000318998771106\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.00235134156118\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 2.05176369651e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.54942129629e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 1.08288602474e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.45684361744e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 3.38123573225e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -3.9359093762e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 9.01558781866e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -4.23341361966e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DIIs error 1.37148956097e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148956e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Non Local Ex contribution -1.63926650414 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479683078\r\n", @@ -14575,17 +14575,17 @@ "T00 ERR ... 14 0 +1.0902661920\r\n", "T00 ERR ... 15 0 +1.0920981492\r\n", "T00 ERR ... 16 0 +1.7120862101\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\r\n", - "\t\t dy=0.03485178662\r\n", + "\t\t dy=0.0348517866199\r\n", "\t\t dz=-0.0139232613618\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT calculation took 2.815541191 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT calculation took 2.837717259 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14600,26 +14600,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215499 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14639,8 +14639,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803 \r\n", "T00 ERR ... Level = 1 PQP = -0.824131 DQP = -0.824570 \r\n", @@ -14659,23 +14659,23 @@ "T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191547 \r\n", "T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789 \r\n", "T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610 \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW calculation took 0.203625635 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.011939101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW calculation took 0.208578722 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.012431074secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -14691,7 +14691,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.938198533378 eV lamdba = +88.96 nm = +22.3920 = -8.4538\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.131910036862 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", + "T00 ERR ... T = 8 Omega = +14.131910036863 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.224640554344 eV lamdba = +87.17 nm = +22.8414 = -8.6168\r\n", @@ -14699,21 +14699,21 @@ "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.012852224secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.01784525secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.841018751955 eV lamdba = +89.59 nm = +21.2211 = +0.9816 = -8.3617\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n", @@ -14727,23 +14727,23 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723761 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601354343641 eV lamdba = +84.92 nm = +22.7856 = +0.3181 = -8.5023\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.635546274387 eV lamdba = +84.73 nm = +22.8459 = +0.2781 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.989501459370 eV lamdba = +82.72 nm = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", @@ -14753,42 +14753,42 @@ "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -9.4711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE calculation took 0.028408516 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE calculation took 0.033946476 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:11 CG: #iterations: 5, estimated error: 1.82320981148e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007586913405\r\n", "T00 ERR ... Total energy [hrt]= 0.001668956795\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14798,10 +14798,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:11 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:1 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000\r\n", @@ -14855,78 +14855,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:2 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.0359184293978\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.016474229221\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.0306607304652\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot 0.000107887676066\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.000318973655872\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.00235133507847\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 2.04716167244e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.54919825693e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.08244855976e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.44291697982e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 3.44413807967e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -3.91004562061e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 9.06044424375e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -4.39541736341e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.36763129034e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.97717406283e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763129e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.016474229221\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot 0.000107887676023\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0003189736559\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.00235133507852\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 2.04716167637e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.5491978306e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.08244856511e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.4424195999e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 3.44413817762e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -3.91104038044e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 9.06044482835e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -4.38760139332e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.36761153005e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.97006863548e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761153e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Non Local Ex contribution -1.6392663765 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479575567\r\n", @@ -14946,17 +14946,17 @@ "T00 ERR ... 14 0 +1.0903483338\r\n", "T00 ERR ... 15 0 +1.0921146081\r\n", "T00 ERR ... 16 0 +1.7120980743\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0183319173687\r\n", "\t\t dy=0.0351817247363\r\n", "\t\t dz=-0.014130630526\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT calculation took 2.782689862 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:13 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT calculation took 2.936116233 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:3 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14971,26 +14971,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215507 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15010,8 +15010,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793 \r\n", "T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562 \r\n", @@ -15030,136 +15030,136 @@ "T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191529 \r\n", "T00 ERR ... Level = 15 PQP = +1.187269 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615 \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 GW calculation took 0.204725662 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.011913101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 GW calculation took 0.21348539 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012066869secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.593064717768 eV lamdba = +106.96 nm = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", + "T00 ERR ... T = 2 Omega = +11.767679643090 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.824595608932 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", + "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875650160854 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", + "T00 ERR ... T = 4 Omega = +11.875650160853 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.658721174986 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", + "T00 ERR ... T = 5 Omega = +13.658721174985 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.940927567409 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", + "T00 ERR ... T = 7 Omega = +13.940927567408 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.130538416837 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", + "T00 ERR ... T = 8 Omega = +14.130538416836 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.225578813985 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", + "T00 ERR ... T = 9 Omega = +14.225578813984 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.372864641928 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", + "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.012786722secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012977482secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839645778677 eV lamdba = +89.60 nm = +21.2209 = +0.9794 = -8.3606\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1972 dy = -0.6250 dz = -0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", + "T00 ERR ... S = 2 Omega = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965434297603 eV lamdba = +88.79 nm = +21.3564 = +1.1836 = -8.5745\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551993469603 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", + "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601240001630 eV lamdba = +84.92 nm = +22.7837 = +0.3209 = -8.5034\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.636602211576 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.636602211575 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990202851424 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... S = 7 Omega = +14.990202851423 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", + "T00 ERR ... S = 8 Omega = +15.013857674056 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", + "T00 ERR ... S = 9 Omega = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 BSE calculation took 0.028272912 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:4 BSE calculation took 0.028764303 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 CG: #iterations: 4, estimated error: 2.7919705618e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 CG: #iterations: 4, estimated error: 2.79197056171e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007888332959\r\n", "T00 ERR ... Total energy [hrt]= 0.00169909875\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575392e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15169,10 +15169,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000\r\n", @@ -15226,78 +15226,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:5 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:6 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0359184109961\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0164742257879\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0306607200513\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot 0.000107884684653\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.000318959743577\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -0.0023513325054\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 2.04495632679e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.54907220665e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.08223442207e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.43495890118e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 3.47373805627e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -3.90016907659e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 9.07910958829e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -4.4686032652e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.36528108597e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.93454149869e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36528109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.0793380568513\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot 0.000107884684695\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0003189597436\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.00235133250542\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 2.04495632636e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.54907241981e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.08223442244e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.4348878469e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 3.47373807312e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -3.90059540223e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 9.07910947827e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -4.46647163699e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.36524913047e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524913e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Non Local Ex contribution -1.63926632589 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479524769\r\n", @@ -15317,17 +15317,17 @@ "T00 ERR ... 14 0 +1.0903893072\r\n", "T00 ERR ... 15 0 +1.0921185208\r\n", "T00 ERR ... 16 0 +1.7121036372\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0188937217358\r\n", "\t\t dy=0.035289848783\r\n", "\t\t dz=-0.0142242586416\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT calculation took 2.899832307 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:17 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT calculation took 3.041735976 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:7 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15342,26 +15342,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215511 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15381,8 +15381,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788 \r\n", "T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559 \r\n", @@ -15401,23 +15401,23 @@ "T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528 \r\n", "T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617 \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 GW calculation took 0.201645695 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.015004665secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 GW calculation took 0.300354447 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.011463662secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", @@ -15441,32 +15441,32 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.013088218secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.016156128secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839021873090 eV lamdba = +89.60 nm = +21.2209 = +0.9784 = -8.3602\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900473161880 eV lamdba = +89.21 nm = +21.2941 = +1.0297 = -8.4233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965874301220 eV lamdba = +88.79 nm = +21.3569 = +1.1849 = -8.5759\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551521590708 eV lamdba = +85.21 nm = +22.7172 = +0.3379 = -8.5036\r\n", @@ -15493,44 +15493,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -9.4725\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4357 dy = -1.0789 dz = -0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 BSE calculation took 0.03175577 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:8 BSE calculation took 0.0353525 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 CG: #iterations: 3, estimated error: 4.09466171212e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008027741751\r\n", "T00 ERR ... Total energy [hrt]= 0.001713039629\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139744e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15540,10 +15540,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:9 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15597,78 +15597,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0359184046258\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0164742252934\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0306607169966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0.000107883174238\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.000318952654839\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.00235133140107\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 2.04390221106e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.54900768937e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.08213101601e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.43240094733e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 3.48776074962e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.89398735479e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 9.0874671879e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -4.4984460601e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.36398582471e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398582e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot 0.00010788317428\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.000318952654857\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -0.00235133140108\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 2.04390221219e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.54900768937e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.0821310166e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.43240094733e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 3.48776078767e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -3.89405840906e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 9.08746734942e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -4.49418280368e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.36400906731e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Non Local Ex contribution -1.63926630408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479503288\r\n", @@ -15688,17 +15688,17 @@ "T00 ERR ... 14 0 +1.0904089753\r\n", "T00 ERR ... 15 0 +1.0921192259\r\n", "T00 ERR ... 16 0 +1.7121060048\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.019166430632\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0191664306319\r\n", "\t\t dy=0.0353304094202\r\n", "\t\t dz=-0.014266790291\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT calculation took 2.799452658 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT calculation took 2.820389783 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15713,26 +15713,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15752,8 +15752,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785 \r\n", "T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558 \r\n", @@ -15772,23 +15772,23 @@ "T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289809 \r\n", "T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618 \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW calculation took 0.200283962 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.012138595secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 GW calculation took 0.208308146 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012192273secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590948138085 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", @@ -15809,54 +15809,54 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.015993389secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012953283secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838742603869 eV lamdba = +89.60 nm = +21.2209 = +0.9779 = -8.3600\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5300 dy = -0.4100 dz = +0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900151419310 eV lamdba = +89.21 nm = +21.2940 = +1.0291 = -8.4230\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966090966324 eV lamdba = +88.79 nm = +21.3572 = +1.1855 = -8.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551305432774 eV lamdba = +85.22 nm = +22.7166 = +0.3384 = -8.5037\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1701 dy = +0.0698 dz = -0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990679940380 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5702\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", @@ -15864,44 +15864,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -9.4728\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE calculation took 0.031512065 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:12 BSE calculation took 0.028821407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:22 CG: #iterations: 3, estimated error: 2.04896588898e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 CG: #iterations: 3, estimated error: 2.04896588904e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008093249469\r\n", "T00 ERR ... Total energy [hrt]= 0.001719590401\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559466e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15911,10 +15911,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:22 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15968,78 +15968,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:23 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:24 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:14 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0359184023833\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0164742254361\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0306607161757\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0.000107882427152\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.000318949140021\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0023513309156\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 2.04339949128e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -2.54897628338e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.08208146272e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 3.49441971365e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.88993726119e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 9.09133172092e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -4.53113102594e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.36335694353e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335694e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0.000107882427159\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 0.000318949140014\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -0.00235133091563\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 2.0433994927e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.54897599916e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.08208146394e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 3.4944197206e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.89000831547e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 9.09133186374e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -4.52757831226e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.363350553e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335055e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Non Local Ex contribution -1.63926629433 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479491943\r\n", @@ -16059,17 +16059,17 @@ "T00 ERR ... 14 0 +1.0904185659\r\n", "T00 ERR ... 15 0 +1.0921194594\r\n", "T00 ERR ... 16 0 +1.7121072410\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", "\t\t dy=0.0353471737007\r\n", "\t\t dz=-0.0142862509553\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT calculation took 2.805668225 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT calculation took 2.86663157 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16084,26 +16084,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16123,8 +16123,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557 \r\n", @@ -16143,29 +16143,29 @@ "T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW calculation took 0.199515377 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.011727586secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW calculation took 0.20478846 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.011879866secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590627550521 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", + "T00 ERR ... T = 3 Omega = +11.826923914523 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875230259540 eV lamdba = +104.42 nm = +22.4505 = -10.5753\r\n", "T00 ERR ... \r\n", @@ -16183,32 +16183,32 @@ "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.014114245secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.012837279secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -8.4228\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", @@ -16237,42 +16237,42 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE calculation took 0.029242914 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE calculation took 0.028323695 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:26 CG: #iterations: 2, estimated error: 2.7366562369e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:16 CG: #iterations: 2, estimated error: 2.73665623672e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497982e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16282,10 +16282,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:26 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:16 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16339,78 +16339,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:17 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:18 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Total Energy -40.145662034\r\n", - "T00 ERR ... 2023-9-29 5:24:27 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.035918401391\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0164742255418\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0306607158465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot 0.000107882067397\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.00031894744453\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.00235133068767\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 2.04315894711e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.54895965668e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 1.08205770094e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.43055353621e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 3.49759930074e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -3.88915566418e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 9.09315464323e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -4.52331505585e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.230959081\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 1.36306745151e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306745e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.145662034\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.128764126109\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0359184013911\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0.000107882067404\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.00031894744457\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.00235133068768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 2.04315894947e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -2.54895923035e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.0820577015e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 3.49759931138e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -3.88929777273e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 9.09315459021e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -4.52615722679e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.230959081\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.36306772674e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306773e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Non Local Ex contribution -1.63926628975 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479486478\r\n", @@ -16430,17 +16430,17 @@ "T00 ERR ... 14 0 +1.0904231683\r\n", "T00 ERR ... 15 0 +1.0921195357\r\n", "T00 ERR ... 16 0 +1.7121078357\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193606710084\r\n", "\t\t dy=0.0353547140009\r\n", - "\t\t dz=-0.0142953891774\r\n", + "\t\t dz=-0.0142953891773\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT calculation took 2.804790861 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT calculation took 2.825133649 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16455,26 +16455,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16494,8 +16494,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16514,23 +16514,23 @@ "T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW calculation took 0.209992133 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.011795489secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW calculation took 0.208318909 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.011753164secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590450210929 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", @@ -16554,24 +16554,24 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.012842914secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.012803178secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838549782372 eV lamdba = +89.60 nm = +21.2209 = +0.9776 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899924493520 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", @@ -16583,7 +16583,7 @@ "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551152045788 eV lamdba = +85.22 nm = +22.7162 = +0.3387 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601152862158 eV lamdba = +84.92 nm = +22.7822 = +0.3232 = -8.5043\r\n", @@ -16595,10 +16595,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990772476224 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014770780725 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", @@ -16608,42 +16608,42 @@ "T00 ERR ... S = 10 Omega = +16.031811994956 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE calculation took 0.028311292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE calculation took 0.028170994 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:30 CG: #iterations: 1, estimated error: 4.81073266888e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:20 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008138909845\r\n", "T00 ERR ... Total energy [hrt]= 0.001724156439\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694281e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16653,10 +16653,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:30 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:20 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16710,78 +16710,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:21 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:21 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.035918401647\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.016474225941\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.0306607162724\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot 0.000107881870207\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.000318946537651\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.00235133061729\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 2.04304566741e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.548950917e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.08204648119e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.42927455929e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 3.49909564904e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.88922671846e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 9.09400782302e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -4.53042048321e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.36294420756e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.04112290905e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294421e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:21 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.035918401647\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0164742259409\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0306607162724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0.000107881870179\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.000318946537707\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.00235133061724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 2.04304566734e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.54895134333e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 1.08204647961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.42955877638e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 3.49909563068e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.88872933854e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 9.09400770454e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -4.52686776953e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 1.36294665907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.06954461848e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294666e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479484809\r\n", @@ -16801,17 +16801,17 @@ "T00 ERR ... 14 0 +1.0904252837\r\n", "T00 ERR ... 15 0 +1.0921194365\r\n", "T00 ERR ... 16 0 +1.7121080246\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193908901714\r\n", "\t\t dy=0.0353579235205\r\n", "\t\t dz=-0.0142991897414\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT calculation took 2.788961674 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:32 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT calculation took 2.991448351 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16826,26 +16826,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16865,8 +16865,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16885,23 +16885,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 GW calculation took 0.205644236 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.01232889secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW calculation took 0.203542636 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.011932466secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590378251002 eV lamdba = +106.99 nm = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", @@ -16909,11 +16909,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750216636577 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750216636576 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943325046028 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", @@ -16925,32 +16925,32 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.018333531secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.016785134secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838520845897 eV lamdba = +89.60 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899890198140 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899890198139 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966235210321 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551129761586 eV lamdba = +85.22 nm = +22.7162 = +0.3388 = -8.5038\r\n", @@ -16958,63 +16958,63 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601150360765 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637524140370 eV lamdba = +84.71 nm = +22.8481 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990787877179 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.014795400449 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", + "T00 ERR ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", + "T00 ERR ... S = 9 Omega = +15.998976143326 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031815738036 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4413 dy = -1.0820 dz = -0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", + "T00 ERR ... S = 10 Omega = +16.031815738035 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 BSE calculation took 0.034335607 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE calculation took 0.032234849 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 CG: #iterations: 1, estimated error: 2.35101934129e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:24 CG: #iterations: 1, estimated error: 2.35101934259e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008146013497\r\n", "T00 ERR ... Total energy [hrt]= 0.001724866804\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438201e-05 MaxDmat=0.0003882751718\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.7544382e-05 MaxDmat=0.0003882751718\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17024,10 +17024,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:24 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17081,78 +17081,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:25 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0359184011558\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0164742258369\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0306607159856\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot 0.000107881798925\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.000318946182039\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -0.00235133055185\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 2.04299058482e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.54894686691e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.08204104388e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.42955877638e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 3.49982298794e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -3.88858722999e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 9.09442035128e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.36281109173e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.9487523534e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2023-10-6 5:20:25 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0306607159857\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot 0.00010788179894\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.000318946181958\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0023513305518\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 2.0429905852e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.54894743534e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 1.0820410435e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.42906139647e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 3.49982298254e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -3.88908460991e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 9.09442029379e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -4.53610482509e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 1.36280934511e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280935e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Non Local Ex contribution -1.6392662868 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479483211\r\n", @@ -17172,17 +17172,17 @@ "T00 ERR ... 14 0 +1.0904263813\r\n", "T00 ERR ... 15 0 +1.0921194728\r\n", "T00 ERR ... 16 0 +1.7121081955\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194054623401\r\n", "\t\t dy=0.035359538859\r\n", "\t\t dz=-0.0143011207828\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT calculation took 2.892295312 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:36 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT calculation took 2.861312264 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17197,26 +17197,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17236,8 +17236,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17256,23 +17256,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289810 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 GW calculation took 0.206326251 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.011655874secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW calculation took 0.208041398 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.011895666secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17282,7 +17282,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", @@ -17296,21 +17296,21 @@ "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.012894103secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.013792193secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838506640191 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", @@ -17328,19 +17328,19 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... S = 5 Omega = +14.601149540692 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998973119254 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -17350,42 +17350,42 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 BSE calculation took 0.028143161 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE calculation took 0.035082989 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 CG: #iterations: 1, estimated error: 1.15274917659e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:28 CG: #iterations: 1, estimated error: 1.15274917406e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008149399292\r\n", "T00 ERR ... Total energy [hrt]= 0.001725205383\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Region:polarregion 1 is converged deltaE=3.385795569e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990582e-06 RMS Dmat=3.268857244e-05 MaxDmat=0.0001881162359\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Region:polarregion 1 is converged deltaE=3.385795552e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17395,10 +17395,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:28 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17452,78 +17452,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0359184009341\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0164742257933\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.030660715859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0.000107881764421\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.000318946011613\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.00235133052112\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 2.04296438147e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.54894530372e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.230955032\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.08203845931e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.43090880758e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 3.50016894864e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -3.88780563298e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 9.09461755963e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -4.54178916698e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.36284635124e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.8990143619e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284635e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot 0.000107881764436\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.000318946011578\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.00235133052115\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 2.04296438159e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.54894516161e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.230955032\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.08203845971e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 3.5001689269e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.88801879581e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 9.0946176382e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.36283465812e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.0340174817e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283466e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479482359\r\n", @@ -17543,17 +17543,17 @@ "T00 ERR ... 14 0 +1.0904269123\r\n", "T00 ERR ... 15 0 +1.0921195005\r\n", "T00 ERR ... 16 0 +1.7121082860\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194123783367\r\n", "\t\t dy=0.0353603058229\r\n", "\t\t dz=-0.0143020631976\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT calculation took 2.796817179 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT calculation took 2.845905113 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17568,26 +17568,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17607,8 +17607,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17627,23 +17627,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW calculation took 0.2316922 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.011775784secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW calculation took 0.212968826 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.011816046secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590329093675 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17667,36 +17667,36 @@ "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.012945013secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.013074561secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838499953470 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551114195996 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148896628 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", @@ -17708,55 +17708,55 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990798793286 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014812454504 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998971734873 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", + "T00 ERR ... S = 9 Omega = +15.998971734874 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031818467737 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", + "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE calculation took 0.035864067 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE calculation took 0.028542952 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:41 CG: #iterations: 0, estimated error: 2.59639219874e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 CG: #iterations: 0, estimated error: 2.59639219832e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008150807097\r\n", "T00 ERR ... Total energy [hrt]= 0.001725346164\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401407e-07 RMS Dmat=1.562126842e-05 MaxDmat=8.998903954e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Region:polarregion 1 is converged deltaE=1.407804549e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400839e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Region:polarregion 1 is converged deltaE=1.407804554e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17766,10 +17766,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:41 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17823,78 +17823,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:32 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:33 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:42 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0359184010677\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.016474225885\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0306607159878\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.228602519\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0.000107881740604\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.000318945907448\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.00235133051967\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 2.04295312989e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.54894445106e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 1.08203733627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.230954105\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 3.50031737399e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -3.88908460991e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 9.09470093612e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 1.36281112094e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281112e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.016474225885\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.228602519\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot 0.000107881740661\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.000318945907453\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -0.00235133051972\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 2.04295313161e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.54894395368e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.08203733873e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.42998510203e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.230954105\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 3.50031741603e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.88894250136e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 9.0947009518e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -4.53184156868e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.36282044818e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.01980662698e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282045e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Non Local Ex contribution -1.63926628612 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479481419\r\n", @@ -17914,17 +17914,17 @@ "T00 ERR ... 14 0 +1.0904272018\r\n", "T00 ERR ... 15 0 +1.0921195649\r\n", "T00 ERR ... 16 0 +1.7121083820\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194153826546\r\n", "\t\t dy=0.0353605995109\r\n", "\t\t dz=-0.0143024467086\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT calculation took 2.790717948 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT calculation took 2.920848809 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:34 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17939,26 +17939,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17978,8 +17978,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17998,23 +17998,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW calculation took 0.204717548 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.014426248secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 GW calculation took 0.210254792 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.011945348secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -18038,32 +18038,32 @@ "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.012898612secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.013021861secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966254216114 eV lamdba = +88.79 nm = +21.3574 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551112061046 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", @@ -18071,18 +18071,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637543965233 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990800317417 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014814843202 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971128831 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -18092,24 +18092,24 @@ "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE calculation took 0.031009249 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:35 BSE calculation took 0.028602153 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:45 CG: #iterations: 0, estimated error: 1.32052616899e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 CG: #iterations: 0, estimated error: 1.32052617864e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008151697285\r\n", "T00 ERR ... Total energy [hrt]= 0.001725435183\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861256e-07 RMS Dmat=6.674983921e-06 MaxDmat=3.834895708e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Region:polarregion 1 is converged deltaE=8.901880342e-08\r\n", - "T00 ERR ... 2023-9-29 5:24:45 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Job converged after 13 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861825e-07 RMS Dmat=6.674984032e-06 MaxDmat=3.834895772e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Region:polarregion 1 is converged deltaE=8.901880538e-08\r\n", + "T00 ERR ... 2023-10-6 5:20:35 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -18141,10 +18141,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:45.926548Z", - "iopub.status.busy": "2023-09-29T05:24:45.926100Z", - "iopub.status.idle": "2023-09-29T05:24:45.930655Z", - "shell.execute_reply": "2023-09-29T05:24:45.930056Z" + "iopub.execute_input": "2023-10-06T05:20:36.548888Z", + "iopub.status.busy": "2023-10-06T05:20:36.548363Z", + "iopub.status.idle": "2023-10-06T05:20:36.552208Z", + "shell.execute_reply": "2023-10-06T05:20:36.551562Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb index db1d179eb..bdce9c302 100644 --- a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb +++ b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.339876Z", - "iopub.status.busy": "2023-09-29T05:24:48.339664Z", - "iopub.status.idle": "2023-09-29T05:24:48.477281Z", - "shell.execute_reply": "2023-09-29T05:24:48.476303Z" + "iopub.execute_input": "2023-10-06T05:20:38.926743Z", + "iopub.status.busy": "2023-10-06T05:20:38.926396Z", + "iopub.status.idle": "2023-10-06T05:20:39.064523Z", + "shell.execute_reply": "2023-10-06T05:20:39.063828Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -116,10 +116,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.481672Z", - "iopub.status.busy": "2023-09-29T05:24:48.481251Z", - "iopub.status.idle": "2023-09-29T05:24:48.595286Z", - "shell.execute_reply": "2023-09-29T05:24:48.594156Z" + "iopub.execute_input": "2023-10-06T05:20:39.071055Z", + "iopub.status.busy": "2023-10-06T05:20:39.069159Z", + "iopub.status.idle": "2023-10-06T05:20:39.185661Z", + "shell.execute_reply": "2023-10-06T05:20:39.184606Z" } }, "outputs": [], @@ -140,10 +140,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.600610Z", - "iopub.status.busy": "2023-09-29T05:24:48.599972Z", - "iopub.status.idle": "2023-09-29T05:24:52.079110Z", - "shell.execute_reply": "2023-09-29T05:24:52.078165Z" + "iopub.execute_input": "2023-10-06T05:20:39.190491Z", + "iopub.status.busy": "2023-10-06T05:20:39.189892Z", + "iopub.status.idle": "2023-10-06T05:20:42.722411Z", + "shell.execute_reply": "2023-10-06T05:20:42.720979Z" } }, "outputs": [], @@ -172,10 +172,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:52.083444Z", - "iopub.status.busy": "2023-09-29T05:24:52.082865Z", - "iopub.status.idle": "2023-09-29T05:24:53.598107Z", - "shell.execute_reply": "2023-09-29T05:24:53.597014Z" + "iopub.execute_input": "2023-10-06T05:20:42.728014Z", + "iopub.status.busy": "2023-10-06T05:20:42.727440Z", + "iopub.status.idle": "2023-10-06T05:20:44.239613Z", + "shell.execute_reply": "2023-10-06T05:20:44.238787Z" } }, "outputs": [ @@ -189,7 +189,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -232,10 +232,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:53.602597Z", - "iopub.status.busy": "2023-09-29T05:24:53.601993Z", - "iopub.status.idle": "2023-09-29T05:24:53.736305Z", - "shell.execute_reply": "2023-09-29T05:24:53.735386Z" + "iopub.execute_input": "2023-10-06T05:20:44.244510Z", + "iopub.status.busy": "2023-10-06T05:20:44.244003Z", + "iopub.status.idle": "2023-10-06T05:20:44.378637Z", + "shell.execute_reply": "2023-10-06T05:20:44.377796Z" } }, "outputs": [ @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:53.741163Z", - "iopub.status.busy": "2023-09-29T05:24:53.740735Z", - "iopub.status.idle": "2023-09-29T05:24:56.374923Z", - "shell.execute_reply": "2023-09-29T05:24:56.373864Z" + "iopub.execute_input": "2023-10-06T05:20:44.383270Z", + "iopub.status.busy": "2023-10-06T05:20:44.382702Z", + "iopub.status.idle": "2023-10-06T05:20:47.034091Z", + "shell.execute_reply": "2023-10-06T05:20:47.033171Z" } }, "outputs": [ @@ -281,7 +281,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -320,10 +320,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:56.380234Z", - "iopub.status.busy": "2023-09-29T05:24:56.379683Z", - "iopub.status.idle": "2023-09-29T05:24:58.547464Z", - "shell.execute_reply": "2023-09-29T05:24:58.546610Z" + "iopub.execute_input": "2023-10-06T05:20:47.039615Z", + "iopub.status.busy": "2023-10-06T05:20:47.038158Z", + "iopub.status.idle": "2023-10-06T05:20:49.249867Z", + "shell.execute_reply": "2023-10-06T05:20:49.248980Z" } }, "outputs": [ @@ -337,7 +337,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -372,10 +372,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:58.552696Z", - "iopub.status.busy": "2023-09-29T05:24:58.552233Z", - "iopub.status.idle": "2023-09-29T05:24:59.712700Z", - "shell.execute_reply": "2023-09-29T05:24:59.711886Z" + "iopub.execute_input": "2023-10-06T05:20:49.254573Z", + "iopub.status.busy": "2023-10-06T05:20:49.253879Z", + "iopub.status.idle": "2023-10-06T05:20:50.430222Z", + "shell.execute_reply": "2023-10-06T05:20:50.429391Z" } }, "outputs": [ @@ -389,7 +389,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -449,10 +449,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:59.717320Z", - "iopub.status.busy": "2023-09-29T05:24:59.716872Z", - "iopub.status.idle": "2023-09-29T05:25:00.302845Z", - "shell.execute_reply": "2023-09-29T05:25:00.301918Z" + "iopub.execute_input": "2023-10-06T05:20:50.435031Z", + "iopub.status.busy": "2023-10-06T05:20:50.434432Z", + "iopub.status.idle": "2023-10-06T05:20:51.020124Z", + "shell.execute_reply": "2023-10-06T05:20:51.019073Z" } }, "outputs": [], @@ -476,10 +476,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:00.307750Z", - "iopub.status.busy": "2023-09-29T05:25:00.307179Z", - "iopub.status.idle": "2023-09-29T05:25:04.966863Z", - "shell.execute_reply": "2023-09-29T05:25:04.966055Z" + "iopub.execute_input": "2023-10-06T05:20:51.024813Z", + "iopub.status.busy": "2023-10-06T05:20:51.024308Z", + "iopub.status.idle": "2023-10-06T05:20:55.708478Z", + "shell.execute_reply": "2023-10-06T05:20:55.707629Z" } }, "outputs": [ @@ -493,7 +493,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -516,18 +516,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.004971088488\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0007676658977\r\n", "T00 ERR ... Total energy [hrt]= -0.005738754386\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -535,18 +535,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003915405303\r\n", "T00 ERR ... Total polar energy [hrt]= -0.006268779815\r\n", "T00 ERR ... Total energy [hrt]= -0.01018418512\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -554,18 +554,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.005431444746\r\n", "T00 ERR ... Total polar energy [hrt]= -0.004771992159\r\n", "T00 ERR ... Total energy [hrt]= -0.01020343691\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -573,18 +573,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003424359186\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0005740411819\r\n", "T00 ERR ... Total energy [hrt]= -0.003998400368\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -599,7 +599,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -641,10 +641,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:04.971138Z", - "iopub.status.busy": "2023-09-29T05:25:04.970630Z", - "iopub.status.idle": "2023-09-29T05:25:06.688014Z", - "shell.execute_reply": "2023-09-29T05:25:06.686563Z" + "iopub.execute_input": "2023-10-06T05:20:55.713068Z", + "iopub.status.busy": "2023-10-06T05:20:55.712826Z", + "iopub.status.idle": "2023-10-06T05:20:57.414534Z", + "shell.execute_reply": "2023-10-06T05:20:57.413728Z" } }, "outputs": [ @@ -658,7 +658,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -696,10 +696,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.692382Z", - "iopub.status.busy": "2023-09-29T05:25:06.691882Z", - "iopub.status.idle": "2023-09-29T05:25:06.807300Z", - "shell.execute_reply": "2023-09-29T05:25:06.806485Z" + "iopub.execute_input": "2023-10-06T05:20:57.419294Z", + "iopub.status.busy": "2023-10-06T05:20:57.418778Z", + "iopub.status.idle": "2023-10-06T05:20:57.534334Z", + "shell.execute_reply": "2023-10-06T05:20:57.533260Z" } }, "outputs": [ @@ -733,10 +733,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.812381Z", - "iopub.status.busy": "2023-09-29T05:25:06.811838Z", - "iopub.status.idle": "2023-09-29T05:25:06.926785Z", - "shell.execute_reply": "2023-09-29T05:25:06.926051Z" + "iopub.execute_input": "2023-10-06T05:20:57.539924Z", + "iopub.status.busy": "2023-10-06T05:20:57.539681Z", + "iopub.status.idle": "2023-10-06T05:20:57.656176Z", + "shell.execute_reply": "2023-10-06T05:20:57.655337Z" } }, "outputs": [ @@ -786,10 +786,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.931432Z", - "iopub.status.busy": "2023-09-29T05:25:06.930938Z", - "iopub.status.idle": "2023-09-29T05:25:08.375307Z", - "shell.execute_reply": "2023-09-29T05:25:08.374062Z" + "iopub.execute_input": "2023-10-06T05:20:57.661045Z", + "iopub.status.busy": "2023-10-06T05:20:57.660454Z", + "iopub.status.idle": "2023-10-06T05:20:59.115737Z", + "shell.execute_reply": "2023-10-06T05:20:59.114672Z" } }, "outputs": [ @@ -803,7 +803,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -848,10 +848,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:08.380749Z", - "iopub.status.busy": "2023-09-29T05:25:08.380143Z", - "iopub.status.idle": "2023-09-29T05:25:49.728256Z", - "shell.execute_reply": "2023-09-29T05:25:49.727354Z" + "iopub.execute_input": "2023-10-06T05:20:59.121198Z", + "iopub.status.busy": "2023-10-06T05:20:59.120547Z", + "iopub.status.idle": "2023-10-06T05:21:40.300208Z", + "shell.execute_reply": "2023-10-06T05:21:40.299379Z" } }, "outputs": [ @@ -865,7 +865,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -885,7 +885,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:25:9 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:0 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -896,10 +896,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -9.78384e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -9.15934e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257031\r\n", "T00 ERR ... RRMSE of fit: 0.23994\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -907,13 +907,13 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -924,10 +924,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 6.93889e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 6.245e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254811\r\n", "T00 ERR ... RRMSE of fit: 0.238125\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -935,7 +935,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -986,10 +986,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:49.733532Z", - "iopub.status.busy": "2023-09-29T05:25:49.733080Z", - "iopub.status.idle": "2023-09-29T05:25:52.182741Z", - "shell.execute_reply": "2023-09-29T05:25:52.181516Z" + "iopub.execute_input": "2023-10-06T05:21:40.304821Z", + "iopub.status.busy": "2023-10-06T05:21:40.304524Z", + "iopub.status.idle": "2023-10-06T05:21:42.756055Z", + "shell.execute_reply": "2023-10-06T05:21:42.755083Z" } }, "outputs": [ @@ -1003,7 +1003,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1039,10 +1039,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.188029Z", - "iopub.status.busy": "2023-09-29T05:25:52.187516Z", - "iopub.status.idle": "2023-09-29T05:25:52.661972Z", - "shell.execute_reply": "2023-09-29T05:25:52.660959Z" + "iopub.execute_input": "2023-10-06T05:21:42.760369Z", + "iopub.status.busy": "2023-10-06T05:21:42.760105Z", + "iopub.status.idle": "2023-10-06T05:21:43.229635Z", + "shell.execute_reply": "2023-10-06T05:21:43.228561Z" } }, "outputs": [], @@ -1063,10 +1063,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.666743Z", - "iopub.status.busy": "2023-09-29T05:25:52.666263Z", - "iopub.status.idle": "2023-09-29T05:26:44.548125Z", - "shell.execute_reply": "2023-09-29T05:26:44.547375Z" + "iopub.execute_input": "2023-10-06T05:21:43.234247Z", + "iopub.status.busy": "2023-10-06T05:21:43.233632Z", + "iopub.status.idle": "2023-10-06T05:22:35.568158Z", + "shell.execute_reply": "2023-10-06T05:22:35.567336Z" } }, "outputs": [ @@ -1080,7 +1080,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1100,7 +1100,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:26:1 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2023-10-6 5:21:52 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -1113,7 +1113,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:26:35 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:22:26 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1142,10 +1142,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:44.552240Z", - "iopub.status.busy": "2023-09-29T05:26:44.552001Z", - "iopub.status.idle": "2023-09-29T05:26:48.493713Z", - "shell.execute_reply": "2023-09-29T05:26:48.492313Z" + "iopub.execute_input": "2023-10-06T05:22:35.572395Z", + "iopub.status.busy": "2023-10-06T05:22:35.571824Z", + "iopub.status.idle": "2023-10-06T05:22:39.585380Z", + "shell.execute_reply": "2023-10-06T05:22:39.584560Z" } }, "outputs": [ @@ -1159,7 +1159,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1197,10 +1197,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.497740Z", - "iopub.status.busy": "2023-09-29T05:26:48.497484Z", - "iopub.status.idle": "2023-09-29T05:26:48.611452Z", - "shell.execute_reply": "2023-09-29T05:26:48.610056Z" + "iopub.execute_input": "2023-10-06T05:22:39.590291Z", + "iopub.status.busy": "2023-10-06T05:22:39.589736Z", + "iopub.status.idle": "2023-10-06T05:22:39.704125Z", + "shell.execute_reply": "2023-10-06T05:22:39.703316Z" } }, "outputs": [ @@ -1270,10 +1270,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.615681Z", - "iopub.status.busy": "2023-09-29T05:26:48.615155Z", - "iopub.status.idle": "2023-09-29T05:26:48.729137Z", - "shell.execute_reply": "2023-09-29T05:26:48.728351Z" + "iopub.execute_input": "2023-10-06T05:22:39.708698Z", + "iopub.status.busy": "2023-10-06T05:22:39.708190Z", + "iopub.status.idle": "2023-10-06T05:22:39.822720Z", + "shell.execute_reply": "2023-10-06T05:22:39.821917Z" } }, "outputs": [ @@ -1325,10 +1325,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.734032Z", - "iopub.status.busy": "2023-09-29T05:26:48.733298Z", - "iopub.status.idle": "2023-09-29T05:27:41.907692Z", - "shell.execute_reply": "2023-09-29T05:27:41.906850Z" + "iopub.execute_input": "2023-10-06T05:22:39.826842Z", + "iopub.status.busy": "2023-10-06T05:22:39.826616Z", + "iopub.status.idle": "2023-10-06T05:23:33.159587Z", + "shell.execute_reply": "2023-10-06T05:23:33.158759Z" } }, "outputs": [ @@ -1342,7 +1342,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1367,14 +1367,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:26:49 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:22:40 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -1385,12 +1385,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -1400,97 +1400,97 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:51 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:42 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:52 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:22:44 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.081600252\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.145805792\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot -0.0642055404944\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.17882103\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0330152381977\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244109338\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0652883080883\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244947894\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.000838555584892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247082976\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00309252747624\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.00213508168292\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.246906584\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00444659223998\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot 0.000176391448576\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247215354\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.000901969582512\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.000308769827143\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224135\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 1.66359412147e-05\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -8.78082551026e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 7.44816655066e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -2.13788098335e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 4.09973587756e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -3.85512066714e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.57983854888e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.78488335223e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.53011653841e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.36424205266e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DIIs error 1.91539285368e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Delta Etot -4.54747350886e-13\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539285e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.081600252\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.145805792\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot -0.0642055404949\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.17882103\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0330152381958\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244109338\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0652883080877\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244947894\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.000838555588189\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.247082976\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00309252747751\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot -0.00213508168383\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.246906584\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00444659224068\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot 0.000176391449713\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247215354\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 0.000901969582545\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -0.000308769826688\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224135\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 1.66359412264e-05\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -8.78082414602e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 7.44816655543e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -2.14026840695e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 4.09973587502e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -3.85284693039e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.57983853217e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -1.75305103767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.53011637041e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -2.38742359215e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DIIs error 1.91539336472e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539336e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Non Local Ex contribution -11.544596585 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977642\r\n", @@ -1550,17 +1550,17 @@ "T00 ERR ... 54 0 +1.6255476375\r\n", "T00 ERR ... 55 0 +1.8645718795\r\n", "T00 ERR ... 56 0 +1.9753651815\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", - "\t\t dz=-0.0833289023722\r\n", + "\t\t dz=-0.0833289023723\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT calculation took 8.509472968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:26:58 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT calculation took 8.572070452 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:49 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -1575,9 +1575,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -1587,20 +1587,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166439 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n", @@ -1660,8 +1660,8 @@ "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n", "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070 \r\n", "T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280 \r\n", @@ -1720,23 +1720,23 @@ "T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671 \r\n", "T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560 \r\n", "T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519 \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 GW calculation took 2.096550799 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:0 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:1 0 200 \t 7.58e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:2 1 310 \t 1.05e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:4 2 420 \t 7.07e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7- Davidson ran for 6.836956529secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 GW calculation took 2.041890962 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:51 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:51 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:52 0 200 \t 7.58e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:53 1 310 \t 1.05e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:55 2 420 \t 7.07e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58- Davidson ran for 6.60851056secs.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", @@ -1744,10 +1744,10 @@ "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.074096141470 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902908 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm = +13.8290 = -6.7099\r\n", @@ -1762,16 +1762,16 @@ "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.808130418323 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", + "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.861820701809 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", + "T00 ERR ... T = 11 Omega = +8.861820701810 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 12 Omega = +8.931777080493 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", + "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm = +15.0620 = -5.9063\r\n", @@ -1792,11 +1792,11 @@ "T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.741780841209 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", + "T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", + "T00 ERR ... T = 21 Omega = +10.842871536275 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", @@ -1810,10 +1810,10 @@ "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", + "T00 ERR ... T = 26 Omega = +11.282093256350 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.453990337265 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", + "T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", @@ -1837,15 +1837,15 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -6.8629\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.665145910551 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910552 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787729 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.102947112629 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", + "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -1857,7 +1857,7 @@ "T00 ERR ... T = 43 Omega = +13.496670493637 eV lamdba = +91.87 nm = +19.4551 = -5.9585\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.585237418376 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", + "T00 ERR ... T = 44 Omega = +13.585237418377 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.746273585826 eV lamdba = +90.21 nm = +20.6014 = -6.8551\r\n", @@ -1869,7 +1869,7 @@ "T00 ERR ... T = 47 Omega = +14.073826273694 eV lamdba = +88.11 nm = +20.4159 = -6.3421\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", + "T00 ERR ... T = 48 Omega = +14.133680723327 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", @@ -1879,30 +1879,30 @@ "T00 ERR ... T = 51 Omega = +14.626321544760 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 52 Omega = +14.732968968492 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", + "T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm = +20.7041 = -5.9533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.797809421461 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", + "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879890 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768184 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 57 Omega = +15.218372685489 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", + "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753535 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404867 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.663952593305 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", + "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", @@ -1911,58 +1911,58 @@ "T00 ERR ... T = 63 Omega = +15.764371834032 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.895014330041 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", + "T00 ERR ... T = 64 Omega = +15.895014330042 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519633 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", + "T00 ERR ... T = 66 Omega = +16.213130126458 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.343398782911 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", + "T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -6.7081\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052570 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.063848558632 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", + "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 73 Omega = +17.081968649521 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649523 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.140387510643 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510644 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248940274869 eV lamdba = +71.89 nm = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716291 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.398769255093 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", + "T00 ERR ... T = 77 Omega = +17.398769255094 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.619100759615 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 79 Omega = +17.784924527354 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", + "T00 ERR ... T = 79 Omega = +17.784924527355 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.038841468612 eV lamdba = +68.74 nm = +24.3755 = -6.3366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.110269417835 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", + "T00 ERR ... T = 81 Omega = +18.110269417837 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.191148135730 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.198838472260 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", @@ -1970,15 +1970,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.406707434041 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", + "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148601 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575007133567 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", + "T00 ERR ... T = 89 Omega = +18.646947170118 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.988244029254 eV lamdba = +65.30 nm = +25.0036 = -6.0154\r\n", @@ -1987,15 +1987,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497129 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330977 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.358225650149 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.516935149280 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", + "T00 ERR ... T = 95 Omega = +19.516935149281 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.559910452611 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", + "T00 ERR ... T = 96 Omega = +19.559910452612 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", @@ -2008,27 +2008,27 @@ "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:7 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:7 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:8 0 200 \t 2.30e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:9 1 310 \t 1.39e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:11 2 420 \t 8.64e-04 \t 48.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14- Davidson ran for 7.050468559secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:58 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:58 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:59 0 200 \t 2.30e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:0 1 310 \t 1.39e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:2 2 420 \t 8.64e-04 \t 48.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5- Davidson ran for 7.261002291secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.263423651002 eV lamdba = +197.97 nm = +12.4758 = +0.6208 = -6.8331\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2036,31 +2036,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.681559754153 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 4 Omega = +7.681559754154 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm = +14.6129 = +0.5051 = -6.8420\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.358955903603 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", + "T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +9.080373076564 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.305117626672 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", + "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2069,23 +2069,23 @@ "T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569635 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -6.6048\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm = +16.4341 = +1.1594 = -7.4507\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", @@ -2093,15 +2093,15 @@ "T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.961111829456 eV lamdba = +113.13 nm = +16.3750 = +0.0439 = -5.4577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0150 dz = -0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", + "T00 ERR ... S = 20 Omega = +11.155437435172 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", @@ -2112,32 +2112,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 23 Omega = +11.638173234494 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", + "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 24 Omega = +11.732444595896 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.734880568886 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", + "T00 ERR ... S = 25 Omega = +11.734880568885 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995510740546 eV lamdba = +103.37 nm = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", + "T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.050707029808 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", + "T00 ERR ... S = 28 Omega = +12.050707029809 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm = +18.1242 = +0.3464 = -6.0996\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410152042692 eV lamdba = +99.92 nm = +18.4759 = +0.3072 = -6.3729\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", @@ -2151,26 +2151,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196624088841 eV lamdba = +93.96 nm = +19.0341 = +0.2796 = -6.1171\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", + "T00 ERR ... S = 35 Omega = +13.457047828837 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810180 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.528015334159 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", + "T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 38 Omega = +13.587222121225 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", + "T00 ERR ... S = 38 Omega = +13.587222121224 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", @@ -2179,25 +2179,25 @@ "T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.814789502945 eV lamdba = +89.76 nm = +19.2527 = +0.3399 = -5.7778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.838303499684 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", + "T00 ERR ... S = 41 Omega = +13.838303499685 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 42 Omega = +14.107197557259 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", + "T00 ERR ... S = 42 Omega = +14.107197557260 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.400741691280 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", + "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 45 Omega = +14.597323063058 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", + "T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", @@ -2206,19 +2206,19 @@ "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -6.5098\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 48 Omega = +14.775361319289 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", + "T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903101 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.192869086357 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -5.9828\r\n", @@ -2234,31 +2234,31 @@ "T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.489270308201 eV lamdba = +80.06 nm = +21.4245 = +0.8508 = -6.7859\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.635680589536 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.767401978124 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... S = 57 Omega = +15.767401978125 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +15.979461296498 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", + "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.182863123888 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", + "T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 54.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.228828115494 eV lamdba = +76.41 nm = +22.0371 = +0.3747 = -6.1830\r\n", @@ -2273,32 +2273,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.682082184780 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 64 Omega = +16.682082184779 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049350 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -6.0784\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 67 Omega = +16.973898716271 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", + "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm = +23.0521 = +0.4690 = -6.3142\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.284934242963 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736325 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", @@ -2308,25 +2308,25 @@ "T00 ERR ... S = 72 Omega = +17.506559564602 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.658448328795 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", + "T00 ERR ... S = 73 Omega = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.832222921433 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921435 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021387353089 eV lamdba = +68.81 nm = +23.8688 = +1.1177 = -6.9651\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189453 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.280564384457 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", + "T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.283982068773 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", + "T00 ERR ... S = 78 Omega = +18.283982068775 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", @@ -2338,31 +2338,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.554177290448 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.554177290451 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978771 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.916704390859 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980757746026 eV lamdba = +65.33 nm = +24.7639 = +0.5804 = -6.3635\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.036341604842 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604843 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.337643363604 eV lamdba = +64.12 nm = +25.6226 = +0.7317 = -7.0166\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.375432848465 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", + "T00 ERR ... S = 87 Omega = +19.375432848466 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", @@ -2372,8 +2372,8 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803954 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", + "T00 ERR ... S = 90 Omega = +19.600799803955 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.738325317148 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", @@ -2385,24 +2385,24 @@ "T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.983406443167 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.079008421050 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -6.2042\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 95 Omega = +20.083646573408 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", + "T00 ERR ... S = 95 Omega = +20.083646573410 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.202989692083 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", + "T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.419705422125 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 98 Omega = +20.509800195898 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.515415611502 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", @@ -2413,12 +2413,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:14 BSE calculation took 14.283620723 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:5 BSE calculation took 14.280279099 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:5 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -2429,14 +2429,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:27:14 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:23:6 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -2447,12 +2447,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2462,10 +2462,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:27:15 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:27:15 2952 External sites\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:23:6 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -2519,96 +2519,96 @@ "T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (2902 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:7 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:17 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:8 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:23:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Total Energy -550.085568308\r\n", - "T00 ERR ... 2023-9-29 5:27:19 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.149966224\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0643979164345\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.183102233\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0331360088496\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.248482102\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0653798694811\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.249359132\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.000877030216202\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.251505345\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.00316902860053\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.00214621286625\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251335563\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.00439598524413\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot 0.000169782599414\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251637988\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.000892710689949\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -0.000302425525206\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251646292\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 1.59060069316e-05\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -8.30334829516e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 9.32906559211e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -2.04829575523e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.19171037063e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -7.30551619199e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.41304245235e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -1.23350218928e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.12495317294e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.27911933483e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -9.09494701773e-13\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911933e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Total Energy -550.085568308\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.149966224\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0643979164372\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.183102233\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0331360088489\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.248482102\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.0653798694791\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.249359132\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00087703021768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.251505345\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.00316902860042\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00214621286739\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251335563\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.00439598524406\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot 0.000169782600892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251637988\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.000892710691849\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot -0.000302425523387\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251646292\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 1.59060069575e-05\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -8.30335125102e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 9.32906561833e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -2.04738626053e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 3.19171036929e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -7.30210558686e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 3.41304246274e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -1.23691279441e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.12495318091e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -2.72848410532e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.27911880768e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot 0\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy has converged to 0[Ha] after 14 iterations. DIIS error is converged up to 2.27911881e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Non Local Ex contribution -11.5452624665 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078261\r\n", @@ -2668,17 +2668,17 @@ "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641973\r\n", "T00 ERR ... 56 0 +1.9759184857\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778123\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT calculation took 9.80836677 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:24 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT calculation took 9.818365136 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:15 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -2693,9 +2693,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -2705,20 +2705,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n", @@ -2778,8 +2778,8 @@ "T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n", "T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n", "T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831 \r\n", "T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032 \r\n", @@ -2838,46 +2838,46 @@ "T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975 \r\n", "T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691 \r\n", "T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251 \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 GW calculation took 1.981717734 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:26 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:27 0 200 \t 7.96e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:28 1 310 \t 1.04e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:30 2 420 \t 6.95e-04 \t 46.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33- Davidson ran for 6.731103287secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 GW calculation took 2.00087744 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:18 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:18 0 200 \t 7.96e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:19 1 310 \t 1.04e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:22 2 420 \t 6.95e-04 \t 46.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24- Davidson ran for 6.787042326secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +3.818144274953 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", + "T00 ERR ... T = 1 Omega = +3.818144274952 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.700383803467 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.160338379654 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379652 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.724265668358 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668356 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.131417844210 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +7.260458423364 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423365 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.432092313285 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", + "T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", @@ -2886,7 +2886,7 @@ "T00 ERR ... T = 10 Omega = +8.868063186401 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.895186988329 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", + "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", @@ -2906,31 +2906,31 @@ "T00 ERR ... T = 17 Omega = +10.108273903769 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657141 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", + "T00 ERR ... T = 19 Omega = +10.842904490657 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598946 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646066 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", + "T00 ERR ... T = 22 Omega = +11.003482183132 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156231 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156229 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816243 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331272108259 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747249 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.618312094533 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", + "T00 ERR ... T = 28 Omega = +11.618312094531 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.704347183183 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", @@ -2943,33 +2943,33 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681370 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.260441434391 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", + "T00 ERR ... T = 36 Omega = +12.531466277604 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.710559787058 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", + "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm = +20.3996 = -7.5491\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.150170832345 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832343 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", + "T00 ERR ... T = 40 Omega = +13.189696254019 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.242730669189 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", + "T00 ERR ... T = 41 Omega = +13.242730669187 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", + "T00 ERR ... T = 42 Omega = +13.364411234681 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.573118670494 eV lamdba = +91.36 nm = +19.5459 = -5.9728\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.748499637787 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", + "T00 ERR ... T = 44 Omega = +13.748499637785 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm = +20.6509 = -6.8883\r\n", "T00 ERR ... \r\n", @@ -2984,7 +2984,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.331561768616 eV lamdba = +86.52 nm = +20.8957 = -6.5641\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", + "T00 ERR ... T = 50 Omega = +14.446504635647 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", @@ -2993,137 +2993,137 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400468 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.096982424193 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", + "T00 ERR ... T = 56 Omega = +15.096982424192 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281667023801 eV lamdba = +81.14 nm = +21.2658 = -5.9842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", + "T00 ERR ... T = 58 Omega = +15.418273188635 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.445957717729 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.702647139990 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", + "T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", + "T00 ERR ... T = 61 Omega = +15.755970297525 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", + "T00 ERR ... T = 62 Omega = +15.794237212927 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.927972286891 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", + "T00 ERR ... T = 64 Omega = +15.927972286889 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", + "T00 ERR ... T = 65 Omega = +16.046005198005 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888103 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.320942318624 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 68 Omega = +16.463292257126 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", + "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452737 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.598967393838 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", + "T00 ERR ... T = 71 Omega = +16.714574093452 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.038817566685 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", + "T00 ERR ... T = 72 Omega = +17.038817566682 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.131114659345 eV lamdba = +72.38 nm = +23.5008 = -6.3697\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.162778797203 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", + "T00 ERR ... T = 74 Omega = +17.162778797201 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.397706210723 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", + "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589560 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.775680793351 eV lamdba = +69.76 nm = +24.6533 = -6.8776\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", + "T00 ERR ... T = 80 Omega = +18.132657928379 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.196865665538 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", + "T00 ERR ... T = 81 Omega = +18.196865665535 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", + "T00 ERR ... T = 82 Omega = +18.214602516956 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", + "T00 ERR ... T = 83 Omega = +18.249197808493 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm = +24.6667 = -6.3526\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", + "T00 ERR ... T = 85 Omega = +18.435237257631 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.501699434417 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", + "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", + "T00 ERR ... T = 89 Omega = +18.628712152279 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", + "T00 ERR ... T = 90 Omega = +19.002898680087 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", + "T00 ERR ... T = 91 Omega = +19.071422138345 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", + "T00 ERR ... T = 92 Omega = +19.120040627453 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", + "T00 ERR ... T = 93 Omega = +19.322600842755 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.442816922447 eV lamdba = +63.78 nm = +25.7062 = -6.2633\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.450489043883 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", + "T00 ERR ... T = 95 Omega = +19.450489043882 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", + "T00 ERR ... T = 96 Omega = +19.625262453690 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", + "T00 ERR ... T = 99 Omega = +19.892712469764 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:34 0 200 \t 2.29e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:36 1 310 \t 1.38e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:38 2 420 \t 8.44e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41- Davidson ran for 7.556162212secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:25 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:25 0 200 \t 2.29e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:27 1 310 \t 1.38e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:29 2 420 \t 8.44e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32- Davidson ran for 7.571684101secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403723 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", @@ -3134,26 +3134,26 @@ "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.602964057434 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.686029367839 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... S = 4 Omega = +7.686029367840 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.428089555983 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555981 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.639968781550 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781549 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +8.950120029682 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%\r\n", "T00 ERR ... \r\n", @@ -3161,12 +3161,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.438749684361 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", + "T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -6.9321\r\n", @@ -3177,62 +3177,62 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", + "T00 ERR ... S = 14 Omega = +10.164272538701 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.306594247822 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 15 Omega = +10.306594247821 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0112 dy = +0.0125 dz = +0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.516335512753 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", + "T00 ERR ... S = 16 Omega = +10.516335512752 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 18 Omega = +10.952134699057 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", + "T00 ERR ... S = 18 Omega = +10.952134699058 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.108263548521 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.322889663396 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", + "T00 ERR ... S = 20 Omega = +11.322889663394 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015157 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", + "T00 ERR ... S = 22 Omega = +11.607925466268 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.662795963860 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", + "T00 ERR ... S = 24 Omega = +11.756860002565 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", + "T00 ERR ... S = 25 Omega = +11.901558729542 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.037040775788 eV lamdba = +103.02 nm = +18.0261 = +0.4450 = -6.4341\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.112288296278 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", + "T00 ERR ... S = 27 Omega = +12.112288296277 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", + "T00 ERR ... S = 28 Omega = +12.150320215135 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.369737882802 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", @@ -3241,30 +3241,30 @@ "T00 ERR ... S = 30 Omega = +12.443950433078 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -5.9801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041959 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 32 Omega = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", + "T00 ERR ... S = 32 Omega = +12.976553297252 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 33 Omega = +13.206284012300 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", + "T00 ERR ... S = 33 Omega = +13.206284012301 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275217384893 eV lamdba = +93.41 nm = +19.3090 = +0.3481 = -6.3819\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", + "T00 ERR ... S = 35 Omega = +13.560399064693 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.599049754541 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754538 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.606935903295 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", + "T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n", @@ -3276,8 +3276,8 @@ "T00 ERR ... S = 40 Omega = +13.887476927375 eV lamdba = +89.29 nm = +19.3568 = +0.2959 = -5.7653\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130472 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.137623956323 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\r\n", @@ -3293,22 +3293,22 @@ "T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853690428 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... S = 46 Omega = +14.691717588701 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.882187874598 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 49 Omega = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", + "T00 ERR ... S = 49 Omega = +14.928613007807 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%\r\n", "T00 ERR ... \r\n", @@ -3317,45 +3317,45 @@ "T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305042766790 eV lamdba = +81.02 nm = +20.8843 = +0.4161 = -5.9954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.316311114506 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -5.9764\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 53 Omega = +15.407588894006 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894004 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", + "T00 ERR ... S = 54 Omega = +15.438495104254 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... S = 56 Omega = +15.776849875524 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", + "T00 ERR ... S = 57 Omega = +15.903027841706 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", + "T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.165981716060 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 61 Omega = +16.257142990328 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", + "T00 ERR ... S = 61 Omega = +16.257142990327 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 62 Omega = +16.284808123870 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", + "T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 73.5%\r\n", "T00 ERR ... \r\n", @@ -3363,54 +3363,54 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.713529772272 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", + "T00 ERR ... S = 64 Omega = +16.713529772271 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.904014962337 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", + "T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 66.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 66 Omega = +16.988094288098 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", + "T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034095975148 eV lamdba = +72.80 nm = +22.8272 = +0.3359 = -6.1290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214715383253 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.292747174785 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", + "T00 ERR ... S = 69 Omega = +17.292747174783 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204966 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -6.1299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 72 Omega = +17.520647809135 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", + "T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.715314073744 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", + "T00 ERR ... S = 73 Omega = +17.715314073742 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2562 dy = +0.2285 dz = -0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783157 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", + "T00 ERR ... S = 75 Omega = +18.087259572580 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.320320702132 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", + "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.362325034040 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", + "T00 ERR ... S = 78 Omega = +18.362325034037 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%\r\n", "T00 ERR ... \r\n", @@ -3418,45 +3418,45 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", + "T00 ERR ... S = 80 Omega = +18.569586899642 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891392 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", + "T00 ERR ... S = 82 Omega = +18.645266375803 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", + "T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -6.2964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5850 dy = -0.1094 dz = +0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", + "T00 ERR ... S = 85 Omega = +19.094894470988 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0489 dy = -0.0392 dz = +0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", + "T00 ERR ... S = 86 Omega = +19.319493090347 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", + "T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", + "T00 ERR ... S = 89 Omega = +19.519116513730 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", + "T00 ERR ... S = 90 Omega = +19.715914892806 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", @@ -3464,20 +3464,20 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.973429692381 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", + "T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070715566547 eV lamdba = +61.78 nm = +25.6566 = +0.1807 = -5.7666\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.134450706712 eV lamdba = +61.59 nm = +25.8790 = +0.4517 = -6.1962\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", + "T00 ERR ... S = 96 Omega = +20.218039740143 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", @@ -3485,22 +3485,22 @@ "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551625149065 eV lamdba = +60.34 nm = +26.5521 = +0.6403 = -6.6408\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:41 BSE calculation took 14.686485973 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:32 BSE calculation took 14.773197407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:32 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -3529,10 +3529,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:41.913373Z", - "iopub.status.busy": "2023-09-29T05:27:41.912754Z", - "iopub.status.idle": "2023-09-29T05:27:41.997842Z", - "shell.execute_reply": "2023-09-29T05:27:41.997246Z" + "iopub.execute_input": "2023-10-06T05:23:33.163734Z", + "iopub.status.busy": "2023-10-06T05:23:33.163513Z", + "iopub.status.idle": "2023-10-06T05:23:33.252439Z", + "shell.execute_reply": "2023-10-06T05:23:33.251818Z" } }, "outputs": [], @@ -3579,10 +3579,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.002587Z", - "iopub.status.busy": "2023-09-29T05:27:42.002265Z", - "iopub.status.idle": "2023-09-29T05:27:42.392772Z", - "shell.execute_reply": "2023-09-29T05:27:42.392121Z" + "iopub.execute_input": "2023-10-06T05:23:33.257402Z", + "iopub.status.busy": "2023-10-06T05:23:33.256861Z", + "iopub.status.idle": "2023-10-06T05:23:33.665244Z", + "shell.execute_reply": "2023-10-06T05:23:33.664635Z" } }, "outputs": [], @@ -3600,10 +3600,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.397645Z", - "iopub.status.busy": "2023-09-29T05:27:42.396968Z", - "iopub.status.idle": "2023-09-29T05:27:42.576201Z", - "shell.execute_reply": "2023-09-29T05:27:42.575646Z" + "iopub.execute_input": "2023-10-06T05:23:33.669658Z", + "iopub.status.busy": "2023-10-06T05:23:33.669038Z", + "iopub.status.idle": "2023-10-06T05:23:33.851113Z", + "shell.execute_reply": "2023-10-06T05:23:33.850545Z" } }, "outputs": [ diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree index 4ead49354..3110bdc2d 100644 Binary files a/.doctrees/tools/reference.doctree and b/.doctrees/tools/reference.doctree differ diff --git a/.doctrees/tools/votca_property.doctree b/.doctrees/tools/votca_property.doctree index 16e96d467..62a0afd7b 100644 Binary files a/.doctrees/tools/votca_property.doctree and b/.doctrees/tools/votca_property.doctree differ diff --git a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree index 91af7206d..15ebc4c5f 100644 Binary files a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree and b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree differ diff --git a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree index 4056cc817..449d69868 100644 Binary files a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree and b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree index f5b4e7121..558dc7338 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree and b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree index 5f95066ae..94bdf349c 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree and b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree differ diff --git a/_sources/tools/votca_property.rst.txt b/_sources/tools/votca_property.rst.txt index 96d195a23..177c16fce 100644 --- a/_sources/tools/votca_property.rst.txt +++ b/_sources/tools/votca_property.rst.txt @@ -14,7 +14,7 @@ SYNOPSIS DESCRIPTION *********** votca_property -votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09) +votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12) Helper for parsing XML files diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt index dde2812b8..081ee20b8 100644 --- a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt +++ b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:24.009990Z", - "iopub.status.busy": "2023-09-29T05:22:24.009590Z", - "iopub.status.idle": "2023-09-29T05:22:24.147609Z", - "shell.execute_reply": "2023-09-29T05:22:24.146637Z" + "iopub.execute_input": "2023-10-06T05:18:13.320471Z", + "iopub.status.busy": "2023-10-06T05:18:13.320111Z", + "iopub.status.idle": "2023-10-06T05:18:13.458296Z", + "shell.execute_reply": "2023-10-06T05:18:13.457444Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -110,10 +110,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:24.153819Z", - "iopub.status.busy": "2023-09-29T05:22:24.153584Z", - "iopub.status.idle": "2023-09-29T05:22:31.978880Z", - "shell.execute_reply": "2023-09-29T05:22:31.977846Z" + "iopub.execute_input": "2023-10-06T05:18:13.463098Z", + "iopub.status.busy": "2023-10-06T05:18:13.462447Z", + "iopub.status.idle": "2023-10-06T05:18:21.407601Z", + "shell.execute_reply": "2023-10-06T05:18:21.406751Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:31.984612Z", - "iopub.status.busy": "2023-09-29T05:22:31.983996Z", - "iopub.status.idle": "2023-09-29T05:22:32.230581Z", - "shell.execute_reply": "2023-09-29T05:22:32.229752Z" + "iopub.execute_input": "2023-10-06T05:18:21.412255Z", + "iopub.status.busy": "2023-10-06T05:18:21.411981Z", + "iopub.status.idle": "2023-10-06T05:18:21.658821Z", + "shell.execute_reply": "2023-10-06T05:18:21.657801Z" } }, "outputs": [ @@ -174,10 +174,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.234936Z", - "iopub.status.busy": "2023-09-29T05:22:32.234343Z", - "iopub.status.idle": "2023-09-29T05:22:32.352872Z", - "shell.execute_reply": "2023-09-29T05:22:32.351660Z" + "iopub.execute_input": "2023-10-06T05:18:21.663320Z", + "iopub.status.busy": "2023-10-06T05:18:21.663081Z", + "iopub.status.idle": "2023-10-06T05:18:21.778181Z", + "shell.execute_reply": "2023-10-06T05:18:21.777206Z" } }, "outputs": [ @@ -221,10 +221,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.357446Z", - "iopub.status.busy": "2023-09-29T05:22:32.357007Z", - "iopub.status.idle": "2023-09-29T05:22:32.472109Z", - "shell.execute_reply": "2023-09-29T05:22:32.470876Z" + "iopub.execute_input": "2023-10-06T05:18:21.785588Z", + "iopub.status.busy": "2023-10-06T05:18:21.785311Z", + "iopub.status.idle": "2023-10-06T05:18:21.899732Z", + "shell.execute_reply": "2023-10-06T05:18:21.898894Z" } }, "outputs": [ @@ -253,10 +253,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:32.476777Z", - "iopub.status.busy": "2023-09-29T05:22:32.476152Z", - "iopub.status.idle": "2023-09-29T05:22:39.422662Z", - "shell.execute_reply": "2023-09-29T05:22:39.421611Z" + "iopub.execute_input": "2023-10-06T05:18:21.903802Z", + "iopub.status.busy": "2023-10-06T05:18:21.903548Z", + "iopub.status.idle": "2023-10-06T05:18:28.792501Z", + "shell.execute_reply": "2023-10-06T05:18:28.791449Z" } }, "outputs": [], @@ -284,10 +284,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:39.427152Z", - "iopub.status.busy": "2023-09-29T05:22:39.426585Z", - "iopub.status.idle": "2023-09-29T05:22:41.832809Z", - "shell.execute_reply": "2023-09-29T05:22:41.831984Z" + "iopub.execute_input": "2023-10-06T05:18:28.798072Z", + "iopub.status.busy": "2023-10-06T05:18:28.797469Z", + "iopub.status.idle": "2023-10-06T05:18:31.213461Z", + "shell.execute_reply": "2023-10-06T05:18:31.212661Z" } }, "outputs": [ @@ -301,17 +301,17 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", "... partialcharges Using 1 threads\r\n", "... ... Loading QM data from methane.orb\r\n", "... ... ===== Running on 1 threads ===== \r\n", - "... ... 2023-9-29 5:22:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2023-9-29 5:22:39 Calculating ESP at CHELPG grid points\r\n", - "... ... 2023-9-29 5:22:41 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.42618e-14\r\n", + "... ... 2023-10-6 5:18:29 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2023-10-6 5:18:29 Calculating ESP at CHELPG grid points\r\n", + "... ... 2023-10-6 5:18:31 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.42202e-14\r\n", "... ... RMSE of fit: 0.00221585\r\n", "... ... RRMSE of fit: 0.107179\r\n", "... ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -339,10 +339,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:41.837575Z", - "iopub.status.busy": "2023-09-29T05:22:41.837137Z", - "iopub.status.idle": "2023-09-29T05:22:41.981089Z", - "shell.execute_reply": "2023-09-29T05:22:41.980302Z" + "iopub.execute_input": "2023-10-06T05:18:31.217517Z", + "iopub.status.busy": "2023-10-06T05:18:31.216991Z", + "iopub.status.idle": "2023-10-06T05:18:31.361258Z", + "shell.execute_reply": "2023-10-06T05:18:31.360428Z" } }, "outputs": [ @@ -356,7 +356,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -398,10 +398,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:41.986141Z", - "iopub.status.busy": "2023-09-29T05:22:41.985619Z", - "iopub.status.idle": "2023-09-29T05:22:44.464880Z", - "shell.execute_reply": "2023-09-29T05:22:44.464092Z" + "iopub.execute_input": "2023-10-06T05:18:31.367052Z", + "iopub.status.busy": "2023-10-06T05:18:31.366469Z", + "iopub.status.idle": "2023-10-06T05:18:33.682012Z", + "shell.execute_reply": "2023-10-06T05:18:33.681163Z" } }, "outputs": [ @@ -436,10 +436,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:44.469880Z", - "iopub.status.busy": "2023-09-29T05:22:44.469294Z", - "iopub.status.idle": "2023-09-29T05:22:46.522723Z", - "shell.execute_reply": "2023-09-29T05:22:46.522118Z" + "iopub.execute_input": "2023-10-06T05:18:33.686920Z", + "iopub.status.busy": "2023-10-06T05:18:33.686371Z", + "iopub.status.idle": "2023-10-06T05:18:35.197857Z", + "shell.execute_reply": "2023-10-06T05:18:35.197230Z" } }, "outputs": [ diff --git a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt index 16ab2d039..878333290 100644 --- a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt +++ b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt @@ -35,10 +35,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:49.014059Z", - "iopub.status.busy": "2023-09-29T05:22:49.013422Z", - "iopub.status.idle": "2023-09-29T05:22:50.998922Z", - "shell.execute_reply": "2023-09-29T05:22:50.997715Z" + "iopub.execute_input": "2023-10-06T05:18:37.937975Z", + "iopub.status.busy": "2023-10-06T05:18:37.937351Z", + "iopub.status.idle": "2023-10-06T05:18:39.912458Z", + "shell.execute_reply": "2023-10-06T05:18:39.911468Z" } }, "outputs": [ @@ -91,10 +91,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:51.004790Z", - "iopub.status.busy": "2023-09-29T05:22:51.004553Z", - "iopub.status.idle": "2023-09-29T05:22:52.312112Z", - "shell.execute_reply": "2023-09-29T05:22:52.310768Z" + "iopub.execute_input": "2023-10-06T05:18:39.917627Z", + "iopub.status.busy": "2023-10-06T05:18:39.916980Z", + "iopub.status.idle": "2023-10-06T05:18:41.217393Z", + "shell.execute_reply": "2023-10-06T05:18:41.216613Z" } }, "outputs": [ @@ -108,7 +108,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -146,10 +146,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.316684Z", - "iopub.status.busy": "2023-09-29T05:22:52.316124Z", - "iopub.status.idle": "2023-09-29T05:22:52.432543Z", - "shell.execute_reply": "2023-09-29T05:22:52.431685Z" + "iopub.execute_input": "2023-10-06T05:18:41.222178Z", + "iopub.status.busy": "2023-10-06T05:18:41.221747Z", + "iopub.status.idle": "2023-10-06T05:18:41.338695Z", + "shell.execute_reply": "2023-10-06T05:18:41.337841Z" } }, "outputs": [ @@ -183,10 +183,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.437402Z", - "iopub.status.busy": "2023-09-29T05:22:52.436959Z", - "iopub.status.idle": "2023-09-29T05:22:53.909698Z", - "shell.execute_reply": "2023-09-29T05:22:53.909087Z" + "iopub.execute_input": "2023-10-06T05:18:41.342794Z", + "iopub.status.busy": "2023-10-06T05:18:41.342541Z", + "iopub.status.idle": "2023-10-06T05:18:42.849748Z", + "shell.execute_reply": "2023-10-06T05:18:42.849124Z" } }, "outputs": [ @@ -234,10 +234,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:53.914374Z", - "iopub.status.busy": "2023-09-29T05:22:53.913262Z", - "iopub.status.idle": "2023-09-29T05:22:55.071425Z", - "shell.execute_reply": "2023-09-29T05:22:55.070640Z" + "iopub.execute_input": "2023-10-06T05:18:42.854183Z", + "iopub.status.busy": "2023-10-06T05:18:42.853036Z", + "iopub.status.idle": "2023-10-06T05:18:44.010920Z", + "shell.execute_reply": "2023-10-06T05:18:44.009907Z" } }, "outputs": [ @@ -251,7 +251,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -285,10 +285,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.075790Z", - "iopub.status.busy": "2023-09-29T05:22:55.075262Z", - "iopub.status.idle": "2023-09-29T05:22:55.195900Z", - "shell.execute_reply": "2023-09-29T05:22:55.194694Z" + "iopub.execute_input": "2023-10-06T05:18:44.016151Z", + "iopub.status.busy": "2023-10-06T05:18:44.015573Z", + "iopub.status.idle": "2023-10-06T05:18:44.136767Z", + "shell.execute_reply": "2023-10-06T05:18:44.136042Z" } }, "outputs": [ @@ -323,10 +323,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.199311Z", - "iopub.status.busy": "2023-09-29T05:22:55.198801Z", - "iopub.status.idle": "2023-09-29T05:22:56.334562Z", - "shell.execute_reply": "2023-09-29T05:22:56.333701Z" + "iopub.execute_input": "2023-10-06T05:18:44.141962Z", + "iopub.status.busy": "2023-10-06T05:18:44.141407Z", + "iopub.status.idle": "2023-10-06T05:18:45.265550Z", + "shell.execute_reply": "2023-10-06T05:18:45.264672Z" } }, "outputs": [ @@ -340,7 +340,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt index 5ef26eefe..160f96773 100644 --- a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt +++ b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:58.973121Z", - "iopub.status.busy": "2023-09-29T05:22:58.972894Z", - "iopub.status.idle": "2023-09-29T05:22:59.113426Z", - "shell.execute_reply": "2023-09-29T05:22:59.112331Z" + "iopub.execute_input": "2023-10-06T05:18:47.759656Z", + "iopub.status.busy": "2023-10-06T05:18:47.759031Z", + "iopub.status.idle": "2023-10-06T05:18:47.908161Z", + "shell.execute_reply": "2023-10-06T05:18:47.907465Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -116,10 +116,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:59.118043Z", - "iopub.status.busy": "2023-09-29T05:22:59.117506Z", - "iopub.status.idle": "2023-09-29T05:22:59.233662Z", - "shell.execute_reply": "2023-09-29T05:22:59.232623Z" + "iopub.execute_input": "2023-10-06T05:18:47.914485Z", + "iopub.status.busy": "2023-10-06T05:18:47.914243Z", + "iopub.status.idle": "2023-10-06T05:18:48.032104Z", + "shell.execute_reply": "2023-10-06T05:18:48.030987Z" } }, "outputs": [], @@ -146,10 +146,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:59.237962Z", - "iopub.status.busy": "2023-09-29T05:22:59.237378Z", - "iopub.status.idle": "2023-09-29T05:23:00.785261Z", - "shell.execute_reply": "2023-09-29T05:23:00.784471Z" + "iopub.execute_input": "2023-10-06T05:18:48.037053Z", + "iopub.status.busy": "2023-10-06T05:18:48.036525Z", + "iopub.status.idle": "2023-10-06T05:18:49.546639Z", + "shell.execute_reply": "2023-10-06T05:18:49.545853Z" } }, "outputs": [ @@ -163,7 +163,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_map, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Reading file MD_FILES/topol.tpr, VERSION 5.1.1 (single precision)\r\n", "Note: file tpx version 103, software tpx version 116\r\n", @@ -11200,10 +11200,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:00.789808Z", - "iopub.status.busy": "2023-09-29T05:23:00.789219Z", - "iopub.status.idle": "2023-09-29T05:23:02.151435Z", - "shell.execute_reply": "2023-09-29T05:23:02.149992Z" + "iopub.execute_input": "2023-10-06T05:18:49.551729Z", + "iopub.status.busy": "2023-10-06T05:18:49.551107Z", + "iopub.status.idle": "2023-10-06T05:18:50.919352Z", + "shell.execute_reply": "2023-10-06T05:18:50.917994Z" } }, "outputs": [ @@ -11217,7 +11217,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -11266,10 +11266,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:02.156281Z", - "iopub.status.busy": "2023-09-29T05:23:02.155742Z", - "iopub.status.idle": "2023-09-29T05:23:04.251764Z", - "shell.execute_reply": "2023-09-29T05:23:04.250873Z" + "iopub.execute_input": "2023-10-06T05:18:50.924126Z", + "iopub.status.busy": "2023-10-06T05:18:50.923696Z", + "iopub.status.idle": "2023-10-06T05:18:53.006690Z", + "shell.execute_reply": "2023-10-06T05:18:53.005857Z" } }, "outputs": [ @@ -11283,7 +11283,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -11325,10 +11325,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:04.256542Z", - "iopub.status.busy": "2023-09-29T05:23:04.256114Z", - "iopub.status.idle": "2023-09-29T05:23:05.919560Z", - "shell.execute_reply": "2023-09-29T05:23:05.918366Z" + "iopub.execute_input": "2023-10-06T05:18:53.011530Z", + "iopub.status.busy": "2023-10-06T05:18:53.010970Z", + "iopub.status.idle": "2023-10-06T05:18:54.679704Z", + "shell.execute_reply": "2023-10-06T05:18:54.678683Z" } }, "outputs": [ @@ -11342,7 +11342,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -11377,10 +11377,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:05.924050Z", - "iopub.status.busy": "2023-09-29T05:23:05.923478Z", - "iopub.status.idle": "2023-09-29T05:23:06.993257Z", - "shell.execute_reply": "2023-09-29T05:23:06.992174Z" + "iopub.execute_input": "2023-10-06T05:18:54.684272Z", + "iopub.status.busy": "2023-10-06T05:18:54.683862Z", + "iopub.status.idle": "2023-10-06T05:18:55.785921Z", + "shell.execute_reply": "2023-10-06T05:18:55.785060Z" } }, "outputs": [ @@ -11394,7 +11394,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11461,10 +11461,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:06.997835Z", - "iopub.status.busy": "2023-09-29T05:23:06.997388Z", - "iopub.status.idle": "2023-09-29T05:23:07.589842Z", - "shell.execute_reply": "2023-09-29T05:23:07.588645Z" + "iopub.execute_input": "2023-10-06T05:18:55.790859Z", + "iopub.status.busy": "2023-10-06T05:18:55.790349Z", + "iopub.status.idle": "2023-10-06T05:18:56.386405Z", + "shell.execute_reply": "2023-10-06T05:18:56.385452Z" } }, "outputs": [], @@ -11488,10 +11488,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:07.594004Z", - "iopub.status.busy": "2023-09-29T05:23:07.593769Z", - "iopub.status.idle": "2023-09-29T05:23:11.988713Z", - "shell.execute_reply": "2023-09-29T05:23:11.987639Z" + "iopub.execute_input": "2023-10-06T05:18:56.390760Z", + "iopub.status.busy": "2023-10-06T05:18:56.390190Z", + "iopub.status.idle": "2023-10-06T05:19:00.832800Z", + "shell.execute_reply": "2023-10-06T05:19:00.831960Z" } }, "outputs": [ @@ -11505,7 +11505,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11528,18 +11528,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:57 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:57 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", "T00 ERR ... Total static energy [hrt]= 8.121948104e-05\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0001235439304\r\n", "T00 ERR ... Total energy [hrt]= -4.232444934e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11547,18 +11547,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 25, estimated error: 3.561236619e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:57 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:57 CG: #iterations: 25, estimated error: 3.557908664e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.0009055590147\r\n", "T00 ERR ... Total polar energy [hrt]= -0.03058901388\r\n", "T00 ERR ... Total energy [hrt]= -0.0314945729\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11566,18 +11566,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:58 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:58 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.001994038371\r\n", "T00 ERR ... Total polar energy [hrt]= -0.02768723937\r\n", "T00 ERR ... Total energy [hrt]= -0.025693201\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11585,18 +11585,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -7.632783294e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:23:9 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:9 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:18:58 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:18:58 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0002401293715\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0004782854373\r\n", "T00 ERR ... Total energy [hrt]= -0.0002381560658\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:9 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:18:58 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -11611,7 +11611,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -11654,10 +11654,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:11.994341Z", - "iopub.status.busy": "2023-09-29T05:23:11.993863Z", - "iopub.status.idle": "2023-09-29T05:23:13.142291Z", - "shell.execute_reply": "2023-09-29T05:23:13.141231Z" + "iopub.execute_input": "2023-10-06T05:19:00.837612Z", + "iopub.status.busy": "2023-10-06T05:19:00.837162Z", + "iopub.status.idle": "2023-10-06T05:19:02.005202Z", + "shell.execute_reply": "2023-10-06T05:19:02.004388Z" } }, "outputs": [ @@ -11671,7 +11671,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -11709,10 +11709,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.147641Z", - "iopub.status.busy": "2023-09-29T05:23:13.146987Z", - "iopub.status.idle": "2023-09-29T05:23:13.264522Z", - "shell.execute_reply": "2023-09-29T05:23:13.263386Z" + "iopub.execute_input": "2023-10-06T05:19:02.009628Z", + "iopub.status.busy": "2023-10-06T05:19:02.009166Z", + "iopub.status.idle": "2023-10-06T05:19:02.124201Z", + "shell.execute_reply": "2023-10-06T05:19:02.123369Z" } }, "outputs": [ @@ -11746,10 +11746,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.270063Z", - "iopub.status.busy": "2023-09-29T05:23:13.268706Z", - "iopub.status.idle": "2023-09-29T05:23:13.384173Z", - "shell.execute_reply": "2023-09-29T05:23:13.383414Z" + "iopub.execute_input": "2023-10-06T05:19:02.129649Z", + "iopub.status.busy": "2023-10-06T05:19:02.128988Z", + "iopub.status.idle": "2023-10-06T05:19:02.244402Z", + "shell.execute_reply": "2023-10-06T05:19:02.243549Z" } }, "outputs": [ @@ -11802,10 +11802,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:13.388623Z", - "iopub.status.busy": "2023-09-29T05:23:13.388134Z", - "iopub.status.idle": "2023-09-29T05:23:14.720420Z", - "shell.execute_reply": "2023-09-29T05:23:14.719327Z" + "iopub.execute_input": "2023-10-06T05:19:02.253853Z", + "iopub.status.busy": "2023-10-06T05:19:02.253362Z", + "iopub.status.idle": "2023-10-06T05:19:03.596205Z", + "shell.execute_reply": "2023-10-06T05:19:03.595158Z" } }, "outputs": [ @@ -11819,7 +11819,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -11857,10 +11857,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:14.726800Z", - "iopub.status.busy": "2023-09-29T05:23:14.725342Z", - "iopub.status.idle": "2023-09-29T05:23:24.109616Z", - "shell.execute_reply": "2023-09-29T05:23:24.108790Z" + "iopub.execute_input": "2023-10-06T05:19:03.600797Z", + "iopub.status.busy": "2023-10-06T05:19:03.600557Z", + "iopub.status.idle": "2023-10-06T05:19:13.295711Z", + "shell.execute_reply": "2023-10-06T05:19:13.294911Z" } }, "outputs": [ @@ -11874,7 +11874,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -11894,7 +11894,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:15 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:4 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11903,9 +11903,9 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Netcharge constrained to 0\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Netcharge constrained to 0\r\n", "T00 ERR ... Sum of fitted charges: -9.71445e-17\r\n", "T00 ERR ... RMSE of fit: 0.00116442\r\n", "T00 ERR ... RRMSE of fit: 0.0678743\r\n", @@ -11914,14 +11914,14 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11930,10 +11930,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -1.11022e-16\r\n", "T00 ERR ... RMSE of fit: 0.00114403\r\n", "T00 ERR ... RRMSE of fit: 0.0642009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -11941,7 +11941,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -11985,10 +11985,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.114207Z", - "iopub.status.busy": "2023-09-29T05:23:24.113950Z", - "iopub.status.idle": "2023-09-29T05:23:24.229148Z", - "shell.execute_reply": "2023-09-29T05:23:24.228349Z" + "iopub.execute_input": "2023-10-06T05:19:13.300401Z", + "iopub.status.busy": "2023-10-06T05:19:13.299954Z", + "iopub.status.idle": "2023-10-06T05:19:13.414028Z", + "shell.execute_reply": "2023-10-06T05:19:13.413193Z" } }, "outputs": [ @@ -12041,10 +12041,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.233681Z", - "iopub.status.busy": "2023-09-29T05:23:24.233246Z", - "iopub.status.idle": "2023-09-29T05:23:25.391577Z", - "shell.execute_reply": "2023-09-29T05:23:25.390749Z" + "iopub.execute_input": "2023-10-06T05:19:13.419339Z", + "iopub.status.busy": "2023-10-06T05:19:13.418843Z", + "iopub.status.idle": "2023-10-06T05:19:14.565057Z", + "shell.execute_reply": "2023-10-06T05:19:14.564292Z" } }, "outputs": [ @@ -12058,7 +12058,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12094,10 +12094,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.395862Z", - "iopub.status.busy": "2023-09-29T05:23:25.395348Z", - "iopub.status.idle": "2023-09-29T05:23:25.655577Z", - "shell.execute_reply": "2023-09-29T05:23:25.654568Z" + "iopub.execute_input": "2023-10-06T05:19:14.570243Z", + "iopub.status.busy": "2023-10-06T05:19:14.569672Z", + "iopub.status.idle": "2023-10-06T05:19:14.829457Z", + "shell.execute_reply": "2023-10-06T05:19:14.828345Z" } }, "outputs": [], @@ -12118,10 +12118,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.659902Z", - "iopub.status.busy": "2023-09-29T05:23:25.659395Z", - "iopub.status.idle": "2023-09-29T05:23:33.403400Z", - "shell.execute_reply": "2023-09-29T05:23:33.402226Z" + "iopub.execute_input": "2023-10-06T05:19:14.835132Z", + "iopub.status.busy": "2023-10-06T05:19:14.833699Z", + "iopub.status.idle": "2023-10-06T05:19:22.817825Z", + "shell.execute_reply": "2023-10-06T05:19:22.817010Z" } }, "outputs": [ @@ -12135,7 +12135,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12155,7 +12155,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:27 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2023-10-6 5:19:16 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -12168,7 +12168,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:23:31 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:19:21 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -12197,10 +12197,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:33.408511Z", - "iopub.status.busy": "2023-09-29T05:23:33.408006Z", - "iopub.status.idle": "2023-09-29T05:23:35.283221Z", - "shell.execute_reply": "2023-09-29T05:23:35.282199Z" + "iopub.execute_input": "2023-10-06T05:19:22.822850Z", + "iopub.status.busy": "2023-10-06T05:19:22.822396Z", + "iopub.status.idle": "2023-10-06T05:19:24.716912Z", + "shell.execute_reply": "2023-10-06T05:19:24.716091Z" } }, "outputs": [ @@ -12214,7 +12214,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12259,10 +12259,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:35.289067Z", - "iopub.status.busy": "2023-09-29T05:23:35.288546Z", - "iopub.status.idle": "2023-09-29T05:23:36.449792Z", - "shell.execute_reply": "2023-09-29T05:23:36.448556Z" + "iopub.execute_input": "2023-10-06T05:19:24.723005Z", + "iopub.status.busy": "2023-10-06T05:19:24.721574Z", + "iopub.status.idle": "2023-10-06T05:19:25.887823Z", + "shell.execute_reply": "2023-10-06T05:19:25.886973Z" } }, "outputs": [ @@ -12276,7 +12276,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12305,10 +12305,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.454627Z", - "iopub.status.busy": "2023-09-29T05:23:36.454175Z", - "iopub.status.idle": "2023-09-29T05:23:36.568541Z", - "shell.execute_reply": "2023-09-29T05:23:36.567811Z" + "iopub.execute_input": "2023-10-06T05:19:25.891803Z", + "iopub.status.busy": "2023-10-06T05:19:25.891357Z", + "iopub.status.idle": "2023-10-06T05:19:26.007092Z", + "shell.execute_reply": "2023-10-06T05:19:26.006266Z" } }, "outputs": [ @@ -12350,10 +12350,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.572744Z", - "iopub.status.busy": "2023-09-29T05:23:36.572295Z", - "iopub.status.idle": "2023-09-29T05:23:39.677111Z", - "shell.execute_reply": "2023-09-29T05:23:39.676377Z" + "iopub.execute_input": "2023-10-06T05:19:26.012044Z", + "iopub.status.busy": "2023-10-06T05:19:26.011592Z", + "iopub.status.idle": "2023-10-06T05:19:29.095693Z", + "shell.execute_reply": "2023-10-06T05:19:29.094878Z" } }, "outputs": [ @@ -12367,7 +12367,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12387,7 +12387,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:38 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2023-10-6 5:19:27 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -12410,10 +12410,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:39.681015Z", - "iopub.status.busy": "2023-09-29T05:23:39.680534Z", - "iopub.status.idle": "2023-09-29T05:23:41.609647Z", - "shell.execute_reply": "2023-09-29T05:23:41.608823Z" + "iopub.execute_input": "2023-10-06T05:19:29.100599Z", + "iopub.status.busy": "2023-10-06T05:19:29.100023Z", + "iopub.status.idle": "2023-10-06T05:19:31.063458Z", + "shell.execute_reply": "2023-10-06T05:19:31.062599Z" } }, "outputs": [ @@ -12427,7 +12427,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12465,10 +12465,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:41.618364Z", - "iopub.status.busy": "2023-09-29T05:23:41.616309Z", - "iopub.status.idle": "2023-09-29T05:23:42.613846Z", - "shell.execute_reply": "2023-09-29T05:23:42.613006Z" + "iopub.execute_input": "2023-10-06T05:19:31.068436Z", + "iopub.status.busy": "2023-10-06T05:19:31.068160Z", + "iopub.status.idle": "2023-10-06T05:19:32.070558Z", + "shell.execute_reply": "2023-10-06T05:19:32.069749Z" } }, "outputs": [ @@ -12482,7 +12482,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -12523,10 +12523,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.619677Z", - "iopub.status.busy": "2023-09-29T05:23:42.619001Z", - "iopub.status.idle": "2023-09-29T05:23:42.733438Z", - "shell.execute_reply": "2023-09-29T05:23:42.732139Z" + "iopub.execute_input": "2023-10-06T05:19:32.075241Z", + "iopub.status.busy": "2023-10-06T05:19:32.074756Z", + "iopub.status.idle": "2023-10-06T05:19:32.190457Z", + "shell.execute_reply": "2023-10-06T05:19:32.189608Z" } }, "outputs": [ @@ -12597,10 +12597,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.737713Z", - "iopub.status.busy": "2023-09-29T05:23:42.737042Z", - "iopub.status.idle": "2023-09-29T05:23:43.820478Z", - "shell.execute_reply": "2023-09-29T05:23:43.819656Z" + "iopub.execute_input": "2023-10-06T05:19:32.195318Z", + "iopub.status.busy": "2023-10-06T05:19:32.194767Z", + "iopub.status.idle": "2023-10-06T05:19:33.282265Z", + "shell.execute_reply": "2023-10-06T05:19:33.281428Z" } }, "outputs": [ @@ -12614,7 +12614,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12650,10 +12650,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:43.825059Z", - "iopub.status.busy": "2023-09-29T05:23:43.824449Z", - "iopub.status.idle": "2023-09-29T05:24:45.922082Z", - "shell.execute_reply": "2023-09-29T05:24:45.921013Z" + "iopub.execute_input": "2023-10-06T05:19:33.287535Z", + "iopub.status.busy": "2023-10-06T05:19:33.286916Z", + "iopub.status.idle": "2023-10-06T05:20:36.544249Z", + "shell.execute_reply": "2023-10-06T05:20:36.543432Z" } }, "outputs": [ @@ -12667,7 +12667,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12688,29 +12688,29 @@ "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80255e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80848e+14\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:45 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:35 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12720,10 +12720,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:45 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:35 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -12777,78 +12777,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:36 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:46 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0359472398464\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.016487997892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0.000106876037705\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.000315586011688\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 2.08700287608e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.49285449172e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 1.08550543925e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.62240007487e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 3.00317810595e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -4.09762890285e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 8.25971418194e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -3.22444293488e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 1.31692976505e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -2.53663756666e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy has converged to -2.53663757e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692977e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.03068376106\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot 0.000106876037684\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.000315586011692\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 2.08700287185e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.49285434961e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.08550543543e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.6223290206e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 3.00317801411e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -4.09798417422e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 8.2597138846e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -3.22373239214e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.31693235194e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693235e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -12868,44 +12868,44 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426794\r\n", - "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433494\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426792\r\n", + "\t\t dy=0.00987002179614\r\n", + "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DFT calculation took 2.779064447 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DFT calculation took 2.828550574 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:38 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006100905345\r\n", "T00 ERR ... Total energy [hrt]= 0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12915,10 +12915,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:49 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:38 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -12972,78 +12972,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:39 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:39 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0359653748475\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0793434828998\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0164967826907\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0306983021702\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot 0.000106148163319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.000313153880619\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -0.00235376778968\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 2.08661333263e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.45326276627e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.08473658453e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.62858179667e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 3.00633338454e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -4.08832079302e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 8.27826920557e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -3.2486013879e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.32055792917e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.47268872045e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055793e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:39 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0793434828998\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0164967826907\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0306983021701\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0.000106148163248\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.000313153880562\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.00235376778969\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 2.08661333534e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.45326248205e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 1.08473658726e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.62858179667e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 3.00633341091e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -4.08789446738e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 8.27826933645e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -3.25286464431e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 1.32054386836e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -2.47268872045e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054387e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Non Local Ex contribution -1.63929070408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492575683\r\n", @@ -13063,44 +13063,44 @@ "T00 ERR ... 14 0 +1.0885046099\r\n", "T00 ERR ... 15 0 +1.0894811770\r\n", "T00 ERR ... 16 0 +1.7107222299\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00685376198585\r\n", - "\t\t dy=0.00923445963331\r\n", + "\t\t dy=0.0092344596333\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DFT calculation took 2.841420198 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:52 CG: #iterations: 2, estimated error: 3.22550455157e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DFT calculation took 2.838769619 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 CG: #iterations: 2, estimated error: 3.22550455137e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814217\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840325\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13110,10 +13110,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:52 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:42 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -13167,78 +13167,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:43 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.197241349\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0359654229422\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0164968058627\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.030698340932\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0.000106146392696\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.000313148403257\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.00235377025966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.246684365\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 2.08661170624e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.453166843e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 1.08473724821e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.62772914539e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 3.00657687922e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -4.08881817293e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 8.27926718419e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -3.24433813148e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 1.32048106813e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -2.52953213931e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048107e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.197241349\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0359654229422\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.030698340932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot 0.000106146392682\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.000313148403282\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.00235377025965\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.246684365\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 2.08661170739e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.45316677194e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.08473725022e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.62836863385e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 3.00657689421e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -4.08839184729e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 8.27926712885e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -3.24931193063e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.3204707468e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.43716158366e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy has converged to -2.43716158e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047075e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Non Local Ex contribution -1.6392907273 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492587942\r\n", @@ -13258,26 +13258,26 @@ "T00 ERR ... 14 0 +1.0885031086\r\n", "T00 ERR ... 15 0 +1.0894779289\r\n", "T00 ERR ... 16 0 +1.7107209314\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0068494342642\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00684943426421\r\n", "\t\t dy=0.00921442548664\r\n", "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DFT calculation took 2.774746925 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DFT calculation took 2.860175141 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814189\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840353\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655169e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Region:polarregion 1 is converged deltaE=2.832832513e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Job converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Region:polarregion 1 is converged deltaE=2.832850081e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -13288,26 +13288,26 @@ "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13317,10 +13317,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:56 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:45 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -13374,78 +13374,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:46 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:47 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0359472398465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0164879978919\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot 0.000106876037712\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.000315586011707\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 2.08700287303e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.49285363907e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.08550543495e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.62261323769e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 3.00317799753e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -4.09748679431e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 8.25971381182e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -3.22799564856e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.31691950198e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.51532128459e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169195e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0306837610599\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0.000106876037712\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.000315586011649\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 2.08700287238e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -2.49285463383e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.08550543535e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.62211585778e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 3.00317800255e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -4.09841049986e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 8.25971382516e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -3.22160076394e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.31692646155e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.54374299402e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692646e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -13465,17 +13465,17 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179614\r\n", "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT calculation took 2.799046292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:58 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT calculation took 2.829186985 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13490,26 +13490,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215366 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n", @@ -13529,8 +13529,8 @@ "T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n", "T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825 \r\n", "T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580 \r\n", @@ -13549,23 +13549,23 @@ "T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876 \r\n", "T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399 \r\n", "T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737 \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 GW calculation took 0.203797418 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012248497secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW calculation took 0.208553637 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.012196872secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", @@ -13588,21 +13588,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012475703secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.013621892secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.885549497860 eV lamdba = +89.30 nm = +21.2565 = +1.0501 = -8.4211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n", @@ -13629,53 +13629,53 @@ "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +14.985587006340 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", + "T00 ERR ... S = 8 Omega = +14.985587006341 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +16.009228355992 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", + "T00 ERR ... S = 9 Omega = +16.009228355993 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -9.5007\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 BSE calculation took 0.031641968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE calculation took 0.029483315 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:49 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0001193903899\r\n", "T00 ERR ... Total energy [hrt]= 0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13685,10 +13685,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:49 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008\r\n", @@ -13742,78 +13742,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:50 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:50 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.14677432\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0359197359128\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0164747684455\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.030661703319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0.000107897781859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.232074057\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.000319005894098\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.00235142707854\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 2.08042243996e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.54917388531e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.08535260502e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.55120369275e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 3.02455661906e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -4.09173139815e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 8.29597288572e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -3.26423332808e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.36678460461e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.62900812231e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy has converged to -2.62900812e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667846e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:50 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.14677432\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.030661703319\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0.000107897781838\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.232074057\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.00031900589407\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.00235142707848\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 2.08042244329e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.54917416953e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 1.08535260977e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.55049315001e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 3.02455666817e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -4.09215772379e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 8.29597302983e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -3.26565441355e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 1.36678029234e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -2.64321897703e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678029e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Non Local Ex contribution -1.63926814108 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1480530314\r\n", @@ -13833,17 +13833,17 @@ "T00 ERR ... 14 0 +1.0898638092\r\n", "T00 ERR ... 15 0 +1.0916778626\r\n", "T00 ERR ... 16 0 +1.7119905785\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", - "\t\t dy=0.0290091967915\r\n", + "\t\t dy=0.0290091967914\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT calculation took 2.801929494 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT calculation took 2.941055494 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13858,26 +13858,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215441 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n", @@ -13897,8 +13897,8 @@ "T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n", "T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886 \r\n", "T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634 \r\n", @@ -13917,23 +13917,23 @@ "T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191196 \r\n", "T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759 \r\n", "T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538 \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW calculation took 0.204777569 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.01686191secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW calculation took 0.213739081 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.016933436secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.619603174146 eV lamdba = +106.72 nm = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -13943,11 +13943,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.865605923801 eV lamdba = +104.50 nm = +22.4625 = -10.5969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.686164683381 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", + "T00 ERR ... T = 5 Omega = +13.686164683382 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.776237527110 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.920043439219 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", + "T00 ERR ... T = 7 Omega = +13.920043439218 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.149913476379 eV lamdba = +87.63 nm = +22.7580 = -8.6081\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 71.0%\r\n", @@ -13957,24 +13957,24 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.012810311secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.013384886secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.853532391813 eV lamdba = +89.51 nm = +21.2270 = +1.0021 = -8.3756\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 99.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.911334530854 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -8.4336\r\n", @@ -14011,42 +14011,42 @@ "T00 ERR ... S = 10 Omega = +16.029823152366 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE calculation took 0.033743718 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE calculation took 0.033948774 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:3 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:53 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0005315652092\r\n", "T00 ERR ... Total energy [hrt]= 0.001441830663\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14056,10 +14056,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:3 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:53 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004\r\n", @@ -14113,78 +14113,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:4 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:5 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:54 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0359187177227\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.016474331752\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0306609320061\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0.000107901128722\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.000319032567207\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.00235136040768\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 2.06134472133e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -2.5496924394e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.08375740627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.48562059824e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 3.25965790403e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.98749477881e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 8.88688300936e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.91295884583e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.37598250477e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.84217094304e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759825e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2023-10-6 5:19:54 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.016474331752\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot 0.000107901128771\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.000319032567224\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.00235136040769\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 2.0613447204e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.54969236835e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 1.08375740427e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.48576270678e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 3.25965789531e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -3.98749477881e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 8.88688261156e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -3.91295884583e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 1.37595908397e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -2.87769807983e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595908e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Non Local Ex contribution -1.63926687355 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479923570\r\n", @@ -14204,17 +14204,17 @@ "T00 ERR ... 14 0 +1.0901107966\r\n", "T00 ERR ... 15 0 +1.0920241228\r\n", "T00 ERR ... 16 0 +1.7120593565\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", - "\t\t dy=0.0336860379672\r\n", + "\t\t dy=0.0336860379671\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT calculation took 2.954347592 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT calculation took 2.865338062 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14229,26 +14229,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215481 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14268,8 +14268,8 @@ "T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n", "T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828 \r\n", "T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587 \r\n", @@ -14288,23 +14288,23 @@ "T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534 \r\n", "T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775 \r\n", "T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586 \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW calculation took 0.200407263 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016696705secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW calculation took 0.209024416 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.014833007secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.603127102382 eV lamdba = +106.87 nm = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -14328,21 +14328,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016417698secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.013138083secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.844365793551 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n", @@ -14361,17 +14361,17 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601670280806 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.633252657788 eV lamdba = +84.74 nm = +22.8438 = +0.2777 = -8.4882\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.987794406127 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", + "T00 ERR ... S = 7 Omega = +14.987794406126 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.009516911838 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", + "T00 ERR ... S = 8 Omega = +15.009516911839 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%\r\n", "T00 ERR ... \r\n", @@ -14380,44 +14380,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031040524095 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE calculation took 0.03667229 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE calculation took 0.031612241 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:7 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:57 CG: #iterations: 5, estimated error: 3.9430638793e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0006914774473\r\n", "T00 ERR ... Total energy [hrt]= 0.001601742901\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14427,10 +14427,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:7 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:57 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002\r\n", @@ -14484,78 +14484,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2023-9-29 5:24:8 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.18177831\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0359184893321\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0164742465678\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0306607692472\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot 0.000107893193842\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.000318998771096\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.00235134156111\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 2.05176369794e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.54942122524e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 1.0828860261e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.45755416017e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 3.38123577425e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -3.93583832192e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 9.01558796189e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -4.22915036324e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 1.37149192591e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -2.91322521662e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149193e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.18177831\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.0306607692471\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot 0.000107893193842\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.000318998771106\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.00235134156118\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 2.05176369651e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.54942129629e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 1.08288602474e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.45684361744e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 3.38123573225e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -3.9359093762e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 9.01558781866e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -4.23341361966e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DIIs error 1.37148956097e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148956e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Non Local Ex contribution -1.63926650414 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479683078\r\n", @@ -14575,17 +14575,17 @@ "T00 ERR ... 14 0 +1.0902661920\r\n", "T00 ERR ... 15 0 +1.0920981492\r\n", "T00 ERR ... 16 0 +1.7120862101\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\r\n", - "\t\t dy=0.03485178662\r\n", + "\t\t dy=0.0348517866199\r\n", "\t\t dz=-0.0139232613618\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT calculation took 2.815541191 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT calculation took 2.837717259 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14600,26 +14600,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215499 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14639,8 +14639,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803 \r\n", "T00 ERR ... Level = 1 PQP = -0.824131 DQP = -0.824570 \r\n", @@ -14659,23 +14659,23 @@ "T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191547 \r\n", "T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789 \r\n", "T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610 \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW calculation took 0.203625635 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.011939101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW calculation took 0.208578722 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.012431074secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -14691,7 +14691,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.938198533378 eV lamdba = +88.96 nm = +22.3920 = -8.4538\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.131910036862 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", + "T00 ERR ... T = 8 Omega = +14.131910036863 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.224640554344 eV lamdba = +87.17 nm = +22.8414 = -8.6168\r\n", @@ -14699,21 +14699,21 @@ "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.012852224secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.01784525secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.841018751955 eV lamdba = +89.59 nm = +21.2211 = +0.9816 = -8.3617\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n", @@ -14727,23 +14727,23 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723761 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601354343641 eV lamdba = +84.92 nm = +22.7856 = +0.3181 = -8.5023\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.635546274387 eV lamdba = +84.73 nm = +22.8459 = +0.2781 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.989501459370 eV lamdba = +82.72 nm = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", @@ -14753,42 +14753,42 @@ "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -9.4711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE calculation took 0.028408516 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE calculation took 0.033946476 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:11 CG: #iterations: 5, estimated error: 1.82320981148e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007586913405\r\n", "T00 ERR ... Total energy [hrt]= 0.001668956795\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14798,10 +14798,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:11 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:1 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000\r\n", @@ -14855,78 +14855,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:2 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.0359184293978\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.016474229221\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.0306607304652\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot 0.000107887676066\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.000318973655872\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.00235133507847\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 2.04716167244e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.54919825693e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.08244855976e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.44291697982e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 3.44413807967e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -3.91004562061e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 9.06044424375e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -4.39541736341e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.36763129034e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.97717406283e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763129e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.016474229221\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot 0.000107887676023\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0003189736559\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.00235133507852\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 2.04716167637e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.5491978306e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.08244856511e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.4424195999e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 3.44413817762e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -3.91104038044e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 9.06044482835e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -4.38760139332e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.36761153005e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.97006863548e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761153e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Non Local Ex contribution -1.6392663765 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479575567\r\n", @@ -14946,17 +14946,17 @@ "T00 ERR ... 14 0 +1.0903483338\r\n", "T00 ERR ... 15 0 +1.0921146081\r\n", "T00 ERR ... 16 0 +1.7120980743\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0183319173687\r\n", "\t\t dy=0.0351817247363\r\n", "\t\t dz=-0.014130630526\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT calculation took 2.782689862 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:13 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT calculation took 2.936116233 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:3 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14971,26 +14971,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215507 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15010,8 +15010,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793 \r\n", "T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562 \r\n", @@ -15030,136 +15030,136 @@ "T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191529 \r\n", "T00 ERR ... Level = 15 PQP = +1.187269 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615 \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 GW calculation took 0.204725662 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.011913101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 GW calculation took 0.21348539 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012066869secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.593064717768 eV lamdba = +106.96 nm = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", + "T00 ERR ... T = 2 Omega = +11.767679643090 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.824595608932 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", + "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875650160854 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", + "T00 ERR ... T = 4 Omega = +11.875650160853 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.658721174986 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", + "T00 ERR ... T = 5 Omega = +13.658721174985 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.940927567409 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", + "T00 ERR ... T = 7 Omega = +13.940927567408 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.130538416837 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", + "T00 ERR ... T = 8 Omega = +14.130538416836 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.225578813985 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", + "T00 ERR ... T = 9 Omega = +14.225578813984 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.372864641928 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", + "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.012786722secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012977482secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839645778677 eV lamdba = +89.60 nm = +21.2209 = +0.9794 = -8.3606\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1972 dy = -0.6250 dz = -0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", + "T00 ERR ... S = 2 Omega = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965434297603 eV lamdba = +88.79 nm = +21.3564 = +1.1836 = -8.5745\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551993469603 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", + "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601240001630 eV lamdba = +84.92 nm = +22.7837 = +0.3209 = -8.5034\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.636602211576 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.636602211575 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990202851424 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... S = 7 Omega = +14.990202851423 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", + "T00 ERR ... S = 8 Omega = +15.013857674056 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", + "T00 ERR ... S = 9 Omega = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 BSE calculation took 0.028272912 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:4 BSE calculation took 0.028764303 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 CG: #iterations: 4, estimated error: 2.7919705618e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 CG: #iterations: 4, estimated error: 2.79197056171e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007888332959\r\n", "T00 ERR ... Total energy [hrt]= 0.00169909875\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575392e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15169,10 +15169,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000\r\n", @@ -15226,78 +15226,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:5 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:6 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0359184109961\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0164742257879\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0306607200513\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot 0.000107884684653\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.000318959743577\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -0.0023513325054\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 2.04495632679e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.54907220665e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.08223442207e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.43495890118e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 3.47373805627e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -3.90016907659e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 9.07910958829e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -4.4686032652e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.36528108597e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.93454149869e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36528109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.0793380568513\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot 0.000107884684695\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0003189597436\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.00235133250542\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 2.04495632636e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.54907241981e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.08223442244e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.4348878469e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 3.47373807312e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -3.90059540223e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 9.07910947827e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -4.46647163699e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.36524913047e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524913e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Non Local Ex contribution -1.63926632589 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479524769\r\n", @@ -15317,17 +15317,17 @@ "T00 ERR ... 14 0 +1.0903893072\r\n", "T00 ERR ... 15 0 +1.0921185208\r\n", "T00 ERR ... 16 0 +1.7121036372\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0188937217358\r\n", "\t\t dy=0.035289848783\r\n", "\t\t dz=-0.0142242586416\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT calculation took 2.899832307 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:17 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT calculation took 3.041735976 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:7 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15342,26 +15342,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215511 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15381,8 +15381,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788 \r\n", "T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559 \r\n", @@ -15401,23 +15401,23 @@ "T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528 \r\n", "T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617 \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 GW calculation took 0.201645695 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.015004665secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 GW calculation took 0.300354447 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.011463662secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", @@ -15441,32 +15441,32 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.013088218secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.016156128secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839021873090 eV lamdba = +89.60 nm = +21.2209 = +0.9784 = -8.3602\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900473161880 eV lamdba = +89.21 nm = +21.2941 = +1.0297 = -8.4233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965874301220 eV lamdba = +88.79 nm = +21.3569 = +1.1849 = -8.5759\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551521590708 eV lamdba = +85.21 nm = +22.7172 = +0.3379 = -8.5036\r\n", @@ -15493,44 +15493,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -9.4725\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4357 dy = -1.0789 dz = -0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 BSE calculation took 0.03175577 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:8 BSE calculation took 0.0353525 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 CG: #iterations: 3, estimated error: 4.09466171212e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008027741751\r\n", "T00 ERR ... Total energy [hrt]= 0.001713039629\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139744e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15540,10 +15540,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:9 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15597,78 +15597,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0359184046258\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0164742252934\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0306607169966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0.000107883174238\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.000318952654839\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.00235133140107\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 2.04390221106e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.54900768937e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.08213101601e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.43240094733e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 3.48776074962e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.89398735479e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 9.0874671879e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -4.4984460601e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.36398582471e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398582e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot 0.00010788317428\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.000318952654857\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -0.00235133140108\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 2.04390221219e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.54900768937e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.0821310166e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.43240094733e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 3.48776078767e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -3.89405840906e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 9.08746734942e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -4.49418280368e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.36400906731e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Non Local Ex contribution -1.63926630408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479503288\r\n", @@ -15688,17 +15688,17 @@ "T00 ERR ... 14 0 +1.0904089753\r\n", "T00 ERR ... 15 0 +1.0921192259\r\n", "T00 ERR ... 16 0 +1.7121060048\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.019166430632\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0191664306319\r\n", "\t\t dy=0.0353304094202\r\n", "\t\t dz=-0.014266790291\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT calculation took 2.799452658 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT calculation took 2.820389783 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15713,26 +15713,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15752,8 +15752,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785 \r\n", "T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558 \r\n", @@ -15772,23 +15772,23 @@ "T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289809 \r\n", "T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618 \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW calculation took 0.200283962 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.012138595secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 GW calculation took 0.208308146 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012192273secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590948138085 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", @@ -15809,54 +15809,54 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.015993389secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012953283secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838742603869 eV lamdba = +89.60 nm = +21.2209 = +0.9779 = -8.3600\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5300 dy = -0.4100 dz = +0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900151419310 eV lamdba = +89.21 nm = +21.2940 = +1.0291 = -8.4230\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966090966324 eV lamdba = +88.79 nm = +21.3572 = +1.1855 = -8.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551305432774 eV lamdba = +85.22 nm = +22.7166 = +0.3384 = -8.5037\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1701 dy = +0.0698 dz = -0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990679940380 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5702\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", @@ -15864,44 +15864,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -9.4728\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE calculation took 0.031512065 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:12 BSE calculation took 0.028821407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:22 CG: #iterations: 3, estimated error: 2.04896588898e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 CG: #iterations: 3, estimated error: 2.04896588904e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008093249469\r\n", "T00 ERR ... Total energy [hrt]= 0.001719590401\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559466e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15911,10 +15911,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:22 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15968,78 +15968,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:23 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:24 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:14 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0359184023833\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0164742254361\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0306607161757\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0.000107882427152\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.000318949140021\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0023513309156\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 2.04339949128e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -2.54897628338e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.08208146272e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 3.49441971365e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.88993726119e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 9.09133172092e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -4.53113102594e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.36335694353e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335694e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0.000107882427159\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 0.000318949140014\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -0.00235133091563\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 2.0433994927e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.54897599916e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.08208146394e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 3.4944197206e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.89000831547e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 9.09133186374e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -4.52757831226e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.363350553e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335055e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Non Local Ex contribution -1.63926629433 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479491943\r\n", @@ -16059,17 +16059,17 @@ "T00 ERR ... 14 0 +1.0904185659\r\n", "T00 ERR ... 15 0 +1.0921194594\r\n", "T00 ERR ... 16 0 +1.7121072410\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", "\t\t dy=0.0353471737007\r\n", "\t\t dz=-0.0142862509553\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT calculation took 2.805668225 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT calculation took 2.86663157 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16084,26 +16084,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16123,8 +16123,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557 \r\n", @@ -16143,29 +16143,29 @@ "T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW calculation took 0.199515377 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.011727586secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW calculation took 0.20478846 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.011879866secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590627550521 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", + "T00 ERR ... T = 3 Omega = +11.826923914523 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875230259540 eV lamdba = +104.42 nm = +22.4505 = -10.5753\r\n", "T00 ERR ... \r\n", @@ -16183,32 +16183,32 @@ "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.014114245secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.012837279secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -8.4228\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", @@ -16237,42 +16237,42 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE calculation took 0.029242914 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE calculation took 0.028323695 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:26 CG: #iterations: 2, estimated error: 2.7366562369e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:16 CG: #iterations: 2, estimated error: 2.73665623672e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497982e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16282,10 +16282,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:26 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:16 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16339,78 +16339,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:17 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:18 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Total Energy -40.145662034\r\n", - "T00 ERR ... 2023-9-29 5:24:27 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.035918401391\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0164742255418\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0306607158465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot 0.000107882067397\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.00031894744453\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.00235133068767\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 2.04315894711e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.54895965668e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 1.08205770094e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.43055353621e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 3.49759930074e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -3.88915566418e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 9.09315464323e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -4.52331505585e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.230959081\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 1.36306745151e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306745e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.145662034\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.128764126109\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0359184013911\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0.000107882067404\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.00031894744457\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.00235133068768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 2.04315894947e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -2.54895923035e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.0820577015e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 3.49759931138e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -3.88929777273e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 9.09315459021e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -4.52615722679e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.230959081\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.36306772674e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306773e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Non Local Ex contribution -1.63926628975 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479486478\r\n", @@ -16430,17 +16430,17 @@ "T00 ERR ... 14 0 +1.0904231683\r\n", "T00 ERR ... 15 0 +1.0921195357\r\n", "T00 ERR ... 16 0 +1.7121078357\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193606710084\r\n", "\t\t dy=0.0353547140009\r\n", - "\t\t dz=-0.0142953891774\r\n", + "\t\t dz=-0.0142953891773\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT calculation took 2.804790861 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT calculation took 2.825133649 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16455,26 +16455,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16494,8 +16494,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16514,23 +16514,23 @@ "T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW calculation took 0.209992133 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.011795489secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW calculation took 0.208318909 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.011753164secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590450210929 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", @@ -16554,24 +16554,24 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.012842914secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.012803178secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838549782372 eV lamdba = +89.60 nm = +21.2209 = +0.9776 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899924493520 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", @@ -16583,7 +16583,7 @@ "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551152045788 eV lamdba = +85.22 nm = +22.7162 = +0.3387 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601152862158 eV lamdba = +84.92 nm = +22.7822 = +0.3232 = -8.5043\r\n", @@ -16595,10 +16595,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990772476224 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014770780725 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", @@ -16608,42 +16608,42 @@ "T00 ERR ... S = 10 Omega = +16.031811994956 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE calculation took 0.028311292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE calculation took 0.028170994 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:30 CG: #iterations: 1, estimated error: 4.81073266888e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:20 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008138909845\r\n", "T00 ERR ... Total energy [hrt]= 0.001724156439\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694281e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16653,10 +16653,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:30 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:20 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16710,78 +16710,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:21 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:21 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.035918401647\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.016474225941\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.0306607162724\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot 0.000107881870207\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.000318946537651\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.00235133061729\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 2.04304566741e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.548950917e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.08204648119e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.42927455929e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 3.49909564904e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.88922671846e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 9.09400782302e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -4.53042048321e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.36294420756e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.04112290905e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294421e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:21 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.035918401647\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0164742259409\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0306607162724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0.000107881870179\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.000318946537707\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.00235133061724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 2.04304566734e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.54895134333e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 1.08204647961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.42955877638e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 3.49909563068e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.88872933854e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 9.09400770454e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -4.52686776953e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 1.36294665907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.06954461848e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294666e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479484809\r\n", @@ -16801,17 +16801,17 @@ "T00 ERR ... 14 0 +1.0904252837\r\n", "T00 ERR ... 15 0 +1.0921194365\r\n", "T00 ERR ... 16 0 +1.7121080246\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193908901714\r\n", "\t\t dy=0.0353579235205\r\n", "\t\t dz=-0.0142991897414\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT calculation took 2.788961674 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:32 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT calculation took 2.991448351 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16826,26 +16826,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16865,8 +16865,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16885,23 +16885,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 GW calculation took 0.205644236 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.01232889secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW calculation took 0.203542636 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.011932466secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590378251002 eV lamdba = +106.99 nm = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", @@ -16909,11 +16909,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750216636577 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750216636576 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943325046028 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", @@ -16925,32 +16925,32 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.018333531secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.016785134secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838520845897 eV lamdba = +89.60 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899890198140 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899890198139 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966235210321 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551129761586 eV lamdba = +85.22 nm = +22.7162 = +0.3388 = -8.5038\r\n", @@ -16958,63 +16958,63 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601150360765 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637524140370 eV lamdba = +84.71 nm = +22.8481 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990787877179 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.014795400449 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", + "T00 ERR ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", + "T00 ERR ... S = 9 Omega = +15.998976143326 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031815738036 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4413 dy = -1.0820 dz = -0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", + "T00 ERR ... S = 10 Omega = +16.031815738035 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 BSE calculation took 0.034335607 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE calculation took 0.032234849 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 CG: #iterations: 1, estimated error: 2.35101934129e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:24 CG: #iterations: 1, estimated error: 2.35101934259e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008146013497\r\n", "T00 ERR ... Total energy [hrt]= 0.001724866804\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438201e-05 MaxDmat=0.0003882751718\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.7544382e-05 MaxDmat=0.0003882751718\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17024,10 +17024,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:24 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17081,78 +17081,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:25 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0359184011558\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0164742258369\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0306607159856\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot 0.000107881798925\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.000318946182039\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -0.00235133055185\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 2.04299058482e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.54894686691e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.08204104388e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.42955877638e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 3.49982298794e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -3.88858722999e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 9.09442035128e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.36281109173e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.9487523534e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2023-10-6 5:20:25 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0306607159857\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot 0.00010788179894\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.000318946181958\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0023513305518\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 2.0429905852e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.54894743534e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 1.0820410435e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.42906139647e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 3.49982298254e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -3.88908460991e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 9.09442029379e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -4.53610482509e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 1.36280934511e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280935e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Non Local Ex contribution -1.6392662868 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479483211\r\n", @@ -17172,17 +17172,17 @@ "T00 ERR ... 14 0 +1.0904263813\r\n", "T00 ERR ... 15 0 +1.0921194728\r\n", "T00 ERR ... 16 0 +1.7121081955\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194054623401\r\n", "\t\t dy=0.035359538859\r\n", "\t\t dz=-0.0143011207828\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT calculation took 2.892295312 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:36 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT calculation took 2.861312264 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17197,26 +17197,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17236,8 +17236,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17256,23 +17256,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289810 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 GW calculation took 0.206326251 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.011655874secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW calculation took 0.208041398 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.011895666secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17282,7 +17282,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", @@ -17296,21 +17296,21 @@ "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.012894103secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.013792193secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838506640191 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", @@ -17328,19 +17328,19 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... S = 5 Omega = +14.601149540692 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998973119254 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -17350,42 +17350,42 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 BSE calculation took 0.028143161 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE calculation took 0.035082989 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 CG: #iterations: 1, estimated error: 1.15274917659e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:28 CG: #iterations: 1, estimated error: 1.15274917406e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008149399292\r\n", "T00 ERR ... Total energy [hrt]= 0.001725205383\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Region:polarregion 1 is converged deltaE=3.385795569e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990582e-06 RMS Dmat=3.268857244e-05 MaxDmat=0.0001881162359\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Region:polarregion 1 is converged deltaE=3.385795552e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17395,10 +17395,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:28 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17452,78 +17452,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0359184009341\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0164742257933\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.030660715859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0.000107881764421\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.000318946011613\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.00235133052112\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 2.04296438147e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.54894530372e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.230955032\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.08203845931e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.43090880758e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 3.50016894864e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -3.88780563298e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 9.09461755963e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -4.54178916698e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.36284635124e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.8990143619e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284635e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot 0.000107881764436\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.000318946011578\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.00235133052115\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 2.04296438159e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.54894516161e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.230955032\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.08203845971e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 3.5001689269e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.88801879581e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 9.0946176382e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.36283465812e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.0340174817e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283466e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479482359\r\n", @@ -17543,17 +17543,17 @@ "T00 ERR ... 14 0 +1.0904269123\r\n", "T00 ERR ... 15 0 +1.0921195005\r\n", "T00 ERR ... 16 0 +1.7121082860\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194123783367\r\n", "\t\t dy=0.0353603058229\r\n", "\t\t dz=-0.0143020631976\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT calculation took 2.796817179 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT calculation took 2.845905113 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17568,26 +17568,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17607,8 +17607,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17627,23 +17627,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW calculation took 0.2316922 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.011775784secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW calculation took 0.212968826 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.011816046secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590329093675 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17667,36 +17667,36 @@ "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.012945013secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.013074561secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838499953470 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551114195996 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148896628 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", @@ -17708,55 +17708,55 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990798793286 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014812454504 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998971734873 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", + "T00 ERR ... S = 9 Omega = +15.998971734874 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031818467737 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", + "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE calculation took 0.035864067 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE calculation took 0.028542952 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:41 CG: #iterations: 0, estimated error: 2.59639219874e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 CG: #iterations: 0, estimated error: 2.59639219832e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008150807097\r\n", "T00 ERR ... Total energy [hrt]= 0.001725346164\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401407e-07 RMS Dmat=1.562126842e-05 MaxDmat=8.998903954e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Region:polarregion 1 is converged deltaE=1.407804549e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400839e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Region:polarregion 1 is converged deltaE=1.407804554e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17766,10 +17766,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:41 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17823,78 +17823,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:32 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:33 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:42 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0359184010677\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.016474225885\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0306607159878\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.228602519\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0.000107881740604\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.000318945907448\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.00235133051967\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 2.04295312989e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.54894445106e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 1.08203733627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.230954105\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 3.50031737399e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -3.88908460991e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 9.09470093612e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 1.36281112094e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281112e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.016474225885\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.228602519\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot 0.000107881740661\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.000318945907453\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -0.00235133051972\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 2.04295313161e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.54894395368e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.08203733873e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.42998510203e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.230954105\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 3.50031741603e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.88894250136e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 9.0947009518e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -4.53184156868e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.36282044818e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.01980662698e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282045e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Non Local Ex contribution -1.63926628612 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479481419\r\n", @@ -17914,17 +17914,17 @@ "T00 ERR ... 14 0 +1.0904272018\r\n", "T00 ERR ... 15 0 +1.0921195649\r\n", "T00 ERR ... 16 0 +1.7121083820\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194153826546\r\n", "\t\t dy=0.0353605995109\r\n", "\t\t dz=-0.0143024467086\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT calculation took 2.790717948 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT calculation took 2.920848809 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:34 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17939,26 +17939,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17978,8 +17978,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17998,23 +17998,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW calculation took 0.204717548 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.014426248secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 GW calculation took 0.210254792 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.011945348secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -18038,32 +18038,32 @@ "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.012898612secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.013021861secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966254216114 eV lamdba = +88.79 nm = +21.3574 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551112061046 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", @@ -18071,18 +18071,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637543965233 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990800317417 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014814843202 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971128831 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -18092,24 +18092,24 @@ "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE calculation took 0.031009249 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:35 BSE calculation took 0.028602153 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:45 CG: #iterations: 0, estimated error: 1.32052616899e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 CG: #iterations: 0, estimated error: 1.32052617864e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008151697285\r\n", "T00 ERR ... Total energy [hrt]= 0.001725435183\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861256e-07 RMS Dmat=6.674983921e-06 MaxDmat=3.834895708e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Region:polarregion 1 is converged deltaE=8.901880342e-08\r\n", - "T00 ERR ... 2023-9-29 5:24:45 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Job converged after 13 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861825e-07 RMS Dmat=6.674984032e-06 MaxDmat=3.834895772e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Region:polarregion 1 is converged deltaE=8.901880538e-08\r\n", + "T00 ERR ... 2023-10-6 5:20:35 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -18141,10 +18141,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:45.926548Z", - "iopub.status.busy": "2023-09-29T05:24:45.926100Z", - "iopub.status.idle": "2023-09-29T05:24:45.930655Z", - "shell.execute_reply": "2023-09-29T05:24:45.930056Z" + "iopub.execute_input": "2023-10-06T05:20:36.548888Z", + "iopub.status.busy": "2023-10-06T05:20:36.548363Z", + "iopub.status.idle": "2023-10-06T05:20:36.552208Z", + "shell.execute_reply": "2023-10-06T05:20:36.551562Z" } }, "outputs": [], diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt index db1d179eb..bdce9c302 100644 --- a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt +++ b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt @@ -43,10 +43,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.339876Z", - "iopub.status.busy": "2023-09-29T05:24:48.339664Z", - "iopub.status.idle": "2023-09-29T05:24:48.477281Z", - "shell.execute_reply": "2023-09-29T05:24:48.476303Z" + "iopub.execute_input": "2023-10-06T05:20:38.926743Z", + "iopub.status.busy": "2023-10-06T05:20:38.926396Z", + "iopub.status.idle": "2023-10-06T05:20:39.064523Z", + "shell.execute_reply": "2023-10-06T05:20:39.063828Z" } }, "outputs": [ @@ -60,7 +60,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -116,10 +116,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.481672Z", - "iopub.status.busy": "2023-09-29T05:24:48.481251Z", - "iopub.status.idle": "2023-09-29T05:24:48.595286Z", - "shell.execute_reply": "2023-09-29T05:24:48.594156Z" + "iopub.execute_input": "2023-10-06T05:20:39.071055Z", + "iopub.status.busy": "2023-10-06T05:20:39.069159Z", + "iopub.status.idle": "2023-10-06T05:20:39.185661Z", + "shell.execute_reply": "2023-10-06T05:20:39.184606Z" } }, "outputs": [], @@ -140,10 +140,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:48.600610Z", - "iopub.status.busy": "2023-09-29T05:24:48.599972Z", - "iopub.status.idle": "2023-09-29T05:24:52.079110Z", - "shell.execute_reply": "2023-09-29T05:24:52.078165Z" + "iopub.execute_input": "2023-10-06T05:20:39.190491Z", + "iopub.status.busy": "2023-10-06T05:20:39.189892Z", + "iopub.status.idle": "2023-10-06T05:20:42.722411Z", + "shell.execute_reply": "2023-10-06T05:20:42.720979Z" } }, "outputs": [], @@ -172,10 +172,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:52.083444Z", - "iopub.status.busy": "2023-09-29T05:24:52.082865Z", - "iopub.status.idle": "2023-09-29T05:24:53.598107Z", - "shell.execute_reply": "2023-09-29T05:24:53.597014Z" + "iopub.execute_input": "2023-10-06T05:20:42.728014Z", + "iopub.status.busy": "2023-10-06T05:20:42.727440Z", + "iopub.status.idle": "2023-10-06T05:20:44.239613Z", + "shell.execute_reply": "2023-10-06T05:20:44.238787Z" } }, "outputs": [ @@ -189,7 +189,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -232,10 +232,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:53.602597Z", - "iopub.status.busy": "2023-09-29T05:24:53.601993Z", - "iopub.status.idle": "2023-09-29T05:24:53.736305Z", - "shell.execute_reply": "2023-09-29T05:24:53.735386Z" + "iopub.execute_input": "2023-10-06T05:20:44.244510Z", + "iopub.status.busy": "2023-10-06T05:20:44.244003Z", + "iopub.status.idle": "2023-10-06T05:20:44.378637Z", + "shell.execute_reply": "2023-10-06T05:20:44.377796Z" } }, "outputs": [ @@ -264,10 +264,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:53.741163Z", - "iopub.status.busy": "2023-09-29T05:24:53.740735Z", - "iopub.status.idle": "2023-09-29T05:24:56.374923Z", - "shell.execute_reply": "2023-09-29T05:24:56.373864Z" + "iopub.execute_input": "2023-10-06T05:20:44.383270Z", + "iopub.status.busy": "2023-10-06T05:20:44.382702Z", + "iopub.status.idle": "2023-10-06T05:20:47.034091Z", + "shell.execute_reply": "2023-10-06T05:20:47.033171Z" } }, "outputs": [ @@ -281,7 +281,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -320,10 +320,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:56.380234Z", - "iopub.status.busy": "2023-09-29T05:24:56.379683Z", - "iopub.status.idle": "2023-09-29T05:24:58.547464Z", - "shell.execute_reply": "2023-09-29T05:24:58.546610Z" + "iopub.execute_input": "2023-10-06T05:20:47.039615Z", + "iopub.status.busy": "2023-10-06T05:20:47.038158Z", + "iopub.status.idle": "2023-10-06T05:20:49.249867Z", + "shell.execute_reply": "2023-10-06T05:20:49.248980Z" } }, "outputs": [ @@ -337,7 +337,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -372,10 +372,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:58.552696Z", - "iopub.status.busy": "2023-09-29T05:24:58.552233Z", - "iopub.status.idle": "2023-09-29T05:24:59.712700Z", - "shell.execute_reply": "2023-09-29T05:24:59.711886Z" + "iopub.execute_input": "2023-10-06T05:20:49.254573Z", + "iopub.status.busy": "2023-10-06T05:20:49.253879Z", + "iopub.status.idle": "2023-10-06T05:20:50.430222Z", + "shell.execute_reply": "2023-10-06T05:20:50.429391Z" } }, "outputs": [ @@ -389,7 +389,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -449,10 +449,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:59.717320Z", - "iopub.status.busy": "2023-09-29T05:24:59.716872Z", - "iopub.status.idle": "2023-09-29T05:25:00.302845Z", - "shell.execute_reply": "2023-09-29T05:25:00.301918Z" + "iopub.execute_input": "2023-10-06T05:20:50.435031Z", + "iopub.status.busy": "2023-10-06T05:20:50.434432Z", + "iopub.status.idle": "2023-10-06T05:20:51.020124Z", + "shell.execute_reply": "2023-10-06T05:20:51.019073Z" } }, "outputs": [], @@ -476,10 +476,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:00.307750Z", - "iopub.status.busy": "2023-09-29T05:25:00.307179Z", - "iopub.status.idle": "2023-09-29T05:25:04.966863Z", - "shell.execute_reply": "2023-09-29T05:25:04.966055Z" + "iopub.execute_input": "2023-10-06T05:20:51.024813Z", + "iopub.status.busy": "2023-10-06T05:20:51.024308Z", + "iopub.status.idle": "2023-10-06T05:20:55.708478Z", + "shell.execute_reply": "2023-10-06T05:20:55.707629Z" } }, "outputs": [ @@ -493,7 +493,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -516,18 +516,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.77556e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.78191e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 6, estimated error: 1.81713e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.004971088488\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0007676658977\r\n", "T00 ERR ... Total energy [hrt]= -0.005738754386\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -535,18 +535,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003915405303\r\n", "T00 ERR ... Total polar energy [hrt]= -0.006268779815\r\n", "T00 ERR ... Total energy [hrt]= -0.01018418512\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -554,18 +554,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 7, estimated error: 2.093123816e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.005431444746\r\n", "T00 ERR ... Total polar energy [hrt]= -0.004771992159\r\n", "T00 ERR ... Total energy [hrt]= -0.01020343691\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -573,18 +573,18 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= -2.775557562e-16\r\n", "T00 ERR ... Id: 1 type: staticregion size: 77 charge[e]= -1.693090113e-14\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:25:1 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating polarregion 0\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:25:1 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:20:52 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating polarregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:52 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", "T00 ERR ... Total static energy [hrt]= -0.003424359186\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0005740411819\r\n", "T00 ERR ... Total energy [hrt]= -0.003998400368\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:25:1 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:52 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -599,7 +599,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -641,10 +641,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:04.971138Z", - "iopub.status.busy": "2023-09-29T05:25:04.970630Z", - "iopub.status.idle": "2023-09-29T05:25:06.688014Z", - "shell.execute_reply": "2023-09-29T05:25:06.686563Z" + "iopub.execute_input": "2023-10-06T05:20:55.713068Z", + "iopub.status.busy": "2023-10-06T05:20:55.712826Z", + "iopub.status.idle": "2023-10-06T05:20:57.414534Z", + "shell.execute_reply": "2023-10-06T05:20:57.413728Z" } }, "outputs": [ @@ -658,7 +658,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -696,10 +696,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.692382Z", - "iopub.status.busy": "2023-09-29T05:25:06.691882Z", - "iopub.status.idle": "2023-09-29T05:25:06.807300Z", - "shell.execute_reply": "2023-09-29T05:25:06.806485Z" + "iopub.execute_input": "2023-10-06T05:20:57.419294Z", + "iopub.status.busy": "2023-10-06T05:20:57.418778Z", + "iopub.status.idle": "2023-10-06T05:20:57.534334Z", + "shell.execute_reply": "2023-10-06T05:20:57.533260Z" } }, "outputs": [ @@ -733,10 +733,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.812381Z", - "iopub.status.busy": "2023-09-29T05:25:06.811838Z", - "iopub.status.idle": "2023-09-29T05:25:06.926785Z", - "shell.execute_reply": "2023-09-29T05:25:06.926051Z" + "iopub.execute_input": "2023-10-06T05:20:57.539924Z", + "iopub.status.busy": "2023-10-06T05:20:57.539681Z", + "iopub.status.idle": "2023-10-06T05:20:57.656176Z", + "shell.execute_reply": "2023-10-06T05:20:57.655337Z" } }, "outputs": [ @@ -786,10 +786,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:06.931432Z", - "iopub.status.busy": "2023-09-29T05:25:06.930938Z", - "iopub.status.idle": "2023-09-29T05:25:08.375307Z", - "shell.execute_reply": "2023-09-29T05:25:08.374062Z" + "iopub.execute_input": "2023-10-06T05:20:57.661045Z", + "iopub.status.busy": "2023-10-06T05:20:57.660454Z", + "iopub.status.idle": "2023-10-06T05:20:59.115737Z", + "shell.execute_reply": "2023-10-06T05:20:59.114672Z" } }, "outputs": [ @@ -803,7 +803,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -848,10 +848,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:08.380749Z", - "iopub.status.busy": "2023-09-29T05:25:08.380143Z", - "iopub.status.idle": "2023-09-29T05:25:49.728256Z", - "shell.execute_reply": "2023-09-29T05:25:49.727354Z" + "iopub.execute_input": "2023-10-06T05:20:59.121198Z", + "iopub.status.busy": "2023-10-06T05:20:59.120547Z", + "iopub.status.idle": "2023-10-06T05:21:40.300208Z", + "shell.execute_reply": "2023-10-06T05:21:40.299379Z" } }, "outputs": [ @@ -865,7 +865,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -885,7 +885,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:25:9 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:0 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -896,10 +896,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -9.78384e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -9.15934e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257031\r\n", "T00 ERR ... RRMSE of fit: 0.23994\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -907,13 +907,13 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -924,10 +924,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 6.93889e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 6.245e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254811\r\n", "T00 ERR ... RRMSE of fit: 0.238125\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -935,7 +935,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -986,10 +986,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:49.733532Z", - "iopub.status.busy": "2023-09-29T05:25:49.733080Z", - "iopub.status.idle": "2023-09-29T05:25:52.182741Z", - "shell.execute_reply": "2023-09-29T05:25:52.181516Z" + "iopub.execute_input": "2023-10-06T05:21:40.304821Z", + "iopub.status.busy": "2023-10-06T05:21:40.304524Z", + "iopub.status.idle": "2023-10-06T05:21:42.756055Z", + "shell.execute_reply": "2023-10-06T05:21:42.755083Z" } }, "outputs": [ @@ -1003,7 +1003,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1039,10 +1039,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.188029Z", - "iopub.status.busy": "2023-09-29T05:25:52.187516Z", - "iopub.status.idle": "2023-09-29T05:25:52.661972Z", - "shell.execute_reply": "2023-09-29T05:25:52.660959Z" + "iopub.execute_input": "2023-10-06T05:21:42.760369Z", + "iopub.status.busy": "2023-10-06T05:21:42.760105Z", + "iopub.status.idle": "2023-10-06T05:21:43.229635Z", + "shell.execute_reply": "2023-10-06T05:21:43.228561Z" } }, "outputs": [], @@ -1063,10 +1063,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.666743Z", - "iopub.status.busy": "2023-09-29T05:25:52.666263Z", - "iopub.status.idle": "2023-09-29T05:26:44.548125Z", - "shell.execute_reply": "2023-09-29T05:26:44.547375Z" + "iopub.execute_input": "2023-10-06T05:21:43.234247Z", + "iopub.status.busy": "2023-10-06T05:21:43.233632Z", + "iopub.status.idle": "2023-10-06T05:22:35.568158Z", + "shell.execute_reply": "2023-10-06T05:22:35.567336Z" } }, "outputs": [ @@ -1080,7 +1080,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1100,7 +1100,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:26:1 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2023-10-6 5:21:52 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -1113,7 +1113,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:26:35 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:22:26 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1142,10 +1142,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:44.552240Z", - "iopub.status.busy": "2023-09-29T05:26:44.552001Z", - "iopub.status.idle": "2023-09-29T05:26:48.493713Z", - "shell.execute_reply": "2023-09-29T05:26:48.492313Z" + "iopub.execute_input": "2023-10-06T05:22:35.572395Z", + "iopub.status.busy": "2023-10-06T05:22:35.571824Z", + "iopub.status.idle": "2023-10-06T05:22:39.585380Z", + "shell.execute_reply": "2023-10-06T05:22:39.584560Z" } }, "outputs": [ @@ -1159,7 +1159,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1197,10 +1197,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.497740Z", - "iopub.status.busy": "2023-09-29T05:26:48.497484Z", - "iopub.status.idle": "2023-09-29T05:26:48.611452Z", - "shell.execute_reply": "2023-09-29T05:26:48.610056Z" + "iopub.execute_input": "2023-10-06T05:22:39.590291Z", + "iopub.status.busy": "2023-10-06T05:22:39.589736Z", + "iopub.status.idle": "2023-10-06T05:22:39.704125Z", + "shell.execute_reply": "2023-10-06T05:22:39.703316Z" } }, "outputs": [ @@ -1270,10 +1270,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.615681Z", - "iopub.status.busy": "2023-09-29T05:26:48.615155Z", - "iopub.status.idle": "2023-09-29T05:26:48.729137Z", - "shell.execute_reply": "2023-09-29T05:26:48.728351Z" + "iopub.execute_input": "2023-10-06T05:22:39.708698Z", + "iopub.status.busy": "2023-10-06T05:22:39.708190Z", + "iopub.status.idle": "2023-10-06T05:22:39.822720Z", + "shell.execute_reply": "2023-10-06T05:22:39.821917Z" } }, "outputs": [ @@ -1325,10 +1325,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.734032Z", - "iopub.status.busy": "2023-09-29T05:26:48.733298Z", - "iopub.status.idle": "2023-09-29T05:27:41.907692Z", - "shell.execute_reply": "2023-09-29T05:27:41.906850Z" + "iopub.execute_input": "2023-10-06T05:22:39.826842Z", + "iopub.status.busy": "2023-10-06T05:22:39.826616Z", + "iopub.status.idle": "2023-10-06T05:23:33.159587Z", + "shell.execute_reply": "2023-10-06T05:23:33.158759Z" } }, "outputs": [ @@ -1342,7 +1342,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1367,14 +1367,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:26:49 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:22:40 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -1385,12 +1385,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -1400,97 +1400,97 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:51 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:42 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:52 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:22:44 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.081600252\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.145805792\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot -0.0642055404944\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.17882103\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0330152381977\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244109338\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0652883080883\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244947894\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.000838555584892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247082976\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00309252747624\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.00213508168292\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.246906584\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00444659223998\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot 0.000176391448576\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247215354\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.000901969582512\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.000308769827143\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224135\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 1.66359412147e-05\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -8.78082551026e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 7.44816655066e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -2.13788098335e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 4.09973587756e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -3.85512066714e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.57983854888e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.78488335223e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.53011653841e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.36424205266e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DIIs error 1.91539285368e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Delta Etot -4.54747350886e-13\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539285e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.081600252\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.145805792\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot -0.0642055404949\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.17882103\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0330152381958\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244109338\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0652883080877\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244947894\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.000838555588189\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.247082976\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00309252747751\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot -0.00213508168383\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.246906584\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00444659224068\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot 0.000176391449713\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247215354\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 0.000901969582545\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -0.000308769826688\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224135\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 1.66359412264e-05\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -8.78082414602e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 7.44816655543e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -2.14026840695e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 4.09973587502e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -3.85284693039e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.57983853217e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -1.75305103767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.53011637041e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -2.38742359215e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DIIs error 1.91539336472e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539336e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Non Local Ex contribution -11.544596585 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977642\r\n", @@ -1550,17 +1550,17 @@ "T00 ERR ... 54 0 +1.6255476375\r\n", "T00 ERR ... 55 0 +1.8645718795\r\n", "T00 ERR ... 56 0 +1.9753651815\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", - "\t\t dz=-0.0833289023722\r\n", + "\t\t dz=-0.0833289023723\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT calculation took 8.509472968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:26:58 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT calculation took 8.572070452 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:49 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -1575,9 +1575,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -1587,20 +1587,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166439 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n", @@ -1660,8 +1660,8 @@ "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n", "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070 \r\n", "T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280 \r\n", @@ -1720,23 +1720,23 @@ "T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671 \r\n", "T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560 \r\n", "T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519 \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 GW calculation took 2.096550799 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:0 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:1 0 200 \t 7.58e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:2 1 310 \t 1.05e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:4 2 420 \t 7.07e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7- Davidson ran for 6.836956529secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 GW calculation took 2.041890962 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:51 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:51 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:52 0 200 \t 7.58e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:53 1 310 \t 1.05e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:55 2 420 \t 7.07e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58- Davidson ran for 6.60851056secs.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", @@ -1744,10 +1744,10 @@ "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.074096141470 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902908 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm = +13.8290 = -6.7099\r\n", @@ -1762,16 +1762,16 @@ "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.808130418323 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", + "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.861820701809 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", + "T00 ERR ... T = 11 Omega = +8.861820701810 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 12 Omega = +8.931777080493 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", + "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm = +15.0620 = -5.9063\r\n", @@ -1792,11 +1792,11 @@ "T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.741780841209 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", + "T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", + "T00 ERR ... T = 21 Omega = +10.842871536275 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", @@ -1810,10 +1810,10 @@ "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", + "T00 ERR ... T = 26 Omega = +11.282093256350 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.453990337265 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", + "T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", @@ -1837,15 +1837,15 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -6.8629\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.665145910551 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910552 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787729 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.102947112629 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", + "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -1857,7 +1857,7 @@ "T00 ERR ... T = 43 Omega = +13.496670493637 eV lamdba = +91.87 nm = +19.4551 = -5.9585\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.585237418376 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", + "T00 ERR ... T = 44 Omega = +13.585237418377 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.746273585826 eV lamdba = +90.21 nm = +20.6014 = -6.8551\r\n", @@ -1869,7 +1869,7 @@ "T00 ERR ... T = 47 Omega = +14.073826273694 eV lamdba = +88.11 nm = +20.4159 = -6.3421\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", + "T00 ERR ... T = 48 Omega = +14.133680723327 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", @@ -1879,30 +1879,30 @@ "T00 ERR ... T = 51 Omega = +14.626321544760 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 52 Omega = +14.732968968492 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", + "T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm = +20.7041 = -5.9533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.797809421461 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", + "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879890 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768184 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 57 Omega = +15.218372685489 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", + "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753535 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404867 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.663952593305 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", + "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", @@ -1911,58 +1911,58 @@ "T00 ERR ... T = 63 Omega = +15.764371834032 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.895014330041 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", + "T00 ERR ... T = 64 Omega = +15.895014330042 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519633 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", + "T00 ERR ... T = 66 Omega = +16.213130126458 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.343398782911 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", + "T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -6.7081\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052570 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.063848558632 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", + "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 73 Omega = +17.081968649521 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649523 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.140387510643 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510644 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248940274869 eV lamdba = +71.89 nm = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716291 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.398769255093 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", + "T00 ERR ... T = 77 Omega = +17.398769255094 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.619100759615 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 79 Omega = +17.784924527354 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", + "T00 ERR ... T = 79 Omega = +17.784924527355 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.038841468612 eV lamdba = +68.74 nm = +24.3755 = -6.3366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.110269417835 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", + "T00 ERR ... T = 81 Omega = +18.110269417837 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.191148135730 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.198838472260 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", @@ -1970,15 +1970,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.406707434041 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", + "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148601 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575007133567 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", + "T00 ERR ... T = 89 Omega = +18.646947170118 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.988244029254 eV lamdba = +65.30 nm = +25.0036 = -6.0154\r\n", @@ -1987,15 +1987,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497129 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330977 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.358225650149 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.516935149280 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", + "T00 ERR ... T = 95 Omega = +19.516935149281 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.559910452611 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", + "T00 ERR ... T = 96 Omega = +19.559910452612 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", @@ -2008,27 +2008,27 @@ "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:7 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:7 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:8 0 200 \t 2.30e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:9 1 310 \t 1.39e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:11 2 420 \t 8.64e-04 \t 48.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14- Davidson ran for 7.050468559secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:58 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:58 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:59 0 200 \t 2.30e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:0 1 310 \t 1.39e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:2 2 420 \t 8.64e-04 \t 48.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5- Davidson ran for 7.261002291secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.263423651002 eV lamdba = +197.97 nm = +12.4758 = +0.6208 = -6.8331\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2036,31 +2036,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.681559754153 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 4 Omega = +7.681559754154 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm = +14.6129 = +0.5051 = -6.8420\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.358955903603 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", + "T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +9.080373076564 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.305117626672 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", + "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2069,23 +2069,23 @@ "T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569635 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -6.6048\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm = +16.4341 = +1.1594 = -7.4507\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", @@ -2093,15 +2093,15 @@ "T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.961111829456 eV lamdba = +113.13 nm = +16.3750 = +0.0439 = -5.4577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0150 dz = -0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", + "T00 ERR ... S = 20 Omega = +11.155437435172 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", @@ -2112,32 +2112,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 23 Omega = +11.638173234494 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", + "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 24 Omega = +11.732444595896 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.734880568886 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", + "T00 ERR ... S = 25 Omega = +11.734880568885 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995510740546 eV lamdba = +103.37 nm = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", + "T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.050707029808 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", + "T00 ERR ... S = 28 Omega = +12.050707029809 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm = +18.1242 = +0.3464 = -6.0996\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410152042692 eV lamdba = +99.92 nm = +18.4759 = +0.3072 = -6.3729\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", @@ -2151,26 +2151,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196624088841 eV lamdba = +93.96 nm = +19.0341 = +0.2796 = -6.1171\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", + "T00 ERR ... S = 35 Omega = +13.457047828837 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810180 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.528015334159 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", + "T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 38 Omega = +13.587222121225 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", + "T00 ERR ... S = 38 Omega = +13.587222121224 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", @@ -2179,25 +2179,25 @@ "T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.814789502945 eV lamdba = +89.76 nm = +19.2527 = +0.3399 = -5.7778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.838303499684 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", + "T00 ERR ... S = 41 Omega = +13.838303499685 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 42 Omega = +14.107197557259 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", + "T00 ERR ... S = 42 Omega = +14.107197557260 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.400741691280 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", + "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 45 Omega = +14.597323063058 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", + "T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", @@ -2206,19 +2206,19 @@ "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -6.5098\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 48 Omega = +14.775361319289 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", + "T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903101 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.192869086357 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -5.9828\r\n", @@ -2234,31 +2234,31 @@ "T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.489270308201 eV lamdba = +80.06 nm = +21.4245 = +0.8508 = -6.7859\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.635680589536 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.767401978124 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... S = 57 Omega = +15.767401978125 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +15.979461296498 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", + "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.182863123888 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", + "T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 54.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.228828115494 eV lamdba = +76.41 nm = +22.0371 = +0.3747 = -6.1830\r\n", @@ -2273,32 +2273,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.682082184780 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 64 Omega = +16.682082184779 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049350 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -6.0784\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 67 Omega = +16.973898716271 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", + "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm = +23.0521 = +0.4690 = -6.3142\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.284934242963 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736325 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", @@ -2308,25 +2308,25 @@ "T00 ERR ... S = 72 Omega = +17.506559564602 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.658448328795 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", + "T00 ERR ... S = 73 Omega = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.832222921433 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921435 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021387353089 eV lamdba = +68.81 nm = +23.8688 = +1.1177 = -6.9651\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189453 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.280564384457 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", + "T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.283982068773 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", + "T00 ERR ... S = 78 Omega = +18.283982068775 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", @@ -2338,31 +2338,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.554177290448 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.554177290451 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978771 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.916704390859 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980757746026 eV lamdba = +65.33 nm = +24.7639 = +0.5804 = -6.3635\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.036341604842 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604843 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.337643363604 eV lamdba = +64.12 nm = +25.6226 = +0.7317 = -7.0166\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.375432848465 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", + "T00 ERR ... S = 87 Omega = +19.375432848466 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", @@ -2372,8 +2372,8 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803954 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", + "T00 ERR ... S = 90 Omega = +19.600799803955 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.738325317148 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", @@ -2385,24 +2385,24 @@ "T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.983406443167 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.079008421050 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -6.2042\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 95 Omega = +20.083646573408 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", + "T00 ERR ... S = 95 Omega = +20.083646573410 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.202989692083 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", + "T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.419705422125 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 98 Omega = +20.509800195898 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.515415611502 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", @@ -2413,12 +2413,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:14 BSE calculation took 14.283620723 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:5 BSE calculation took 14.280279099 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:5 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -2429,14 +2429,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:27:14 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:23:6 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -2447,12 +2447,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2462,10 +2462,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:27:15 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:27:15 2952 External sites\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:23:6 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -2519,96 +2519,96 @@ "T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (2902 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:7 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:17 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:8 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:23:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Total Energy -550.085568308\r\n", - "T00 ERR ... 2023-9-29 5:27:19 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.149966224\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0643979164345\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.183102233\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0331360088496\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.248482102\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0653798694811\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.249359132\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.000877030216202\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.251505345\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.00316902860053\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.00214621286625\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251335563\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.00439598524413\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot 0.000169782599414\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251637988\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.000892710689949\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -0.000302425525206\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251646292\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 1.59060069316e-05\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -8.30334829516e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 9.32906559211e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -2.04829575523e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.19171037063e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -7.30551619199e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.41304245235e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -1.23350218928e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.12495317294e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.27911933483e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -9.09494701773e-13\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911933e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Total Energy -550.085568308\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.149966224\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0643979164372\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.183102233\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0331360088489\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.248482102\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.0653798694791\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.249359132\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00087703021768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.251505345\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.00316902860042\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00214621286739\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251335563\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.00439598524406\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot 0.000169782600892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251637988\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.000892710691849\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot -0.000302425523387\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251646292\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 1.59060069575e-05\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -8.30335125102e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 9.32906561833e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -2.04738626053e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 3.19171036929e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -7.30210558686e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 3.41304246274e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -1.23691279441e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.12495318091e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -2.72848410532e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.27911880768e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot 0\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy has converged to 0[Ha] after 14 iterations. DIIS error is converged up to 2.27911881e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Non Local Ex contribution -11.5452624665 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078261\r\n", @@ -2668,17 +2668,17 @@ "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641973\r\n", "T00 ERR ... 56 0 +1.9759184857\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778123\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT calculation took 9.80836677 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:24 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT calculation took 9.818365136 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:15 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -2693,9 +2693,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -2705,20 +2705,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n", @@ -2778,8 +2778,8 @@ "T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n", "T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n", "T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831 \r\n", "T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032 \r\n", @@ -2838,46 +2838,46 @@ "T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975 \r\n", "T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691 \r\n", "T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251 \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 GW calculation took 1.981717734 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:26 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:27 0 200 \t 7.96e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:28 1 310 \t 1.04e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:30 2 420 \t 6.95e-04 \t 46.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33- Davidson ran for 6.731103287secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 GW calculation took 2.00087744 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:18 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:18 0 200 \t 7.96e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:19 1 310 \t 1.04e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:22 2 420 \t 6.95e-04 \t 46.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24- Davidson ran for 6.787042326secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +3.818144274953 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", + "T00 ERR ... T = 1 Omega = +3.818144274952 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.700383803467 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.160338379654 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379652 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.724265668358 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668356 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.131417844210 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +7.260458423364 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423365 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.432092313285 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", + "T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", @@ -2886,7 +2886,7 @@ "T00 ERR ... T = 10 Omega = +8.868063186401 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.895186988329 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", + "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", @@ -2906,31 +2906,31 @@ "T00 ERR ... T = 17 Omega = +10.108273903769 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657141 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", + "T00 ERR ... T = 19 Omega = +10.842904490657 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598946 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646066 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", + "T00 ERR ... T = 22 Omega = +11.003482183132 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156231 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156229 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816243 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331272108259 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747249 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.618312094533 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", + "T00 ERR ... T = 28 Omega = +11.618312094531 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.704347183183 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", @@ -2943,33 +2943,33 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681370 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.260441434391 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", + "T00 ERR ... T = 36 Omega = +12.531466277604 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.710559787058 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", + "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm = +20.3996 = -7.5491\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.150170832345 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832343 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", + "T00 ERR ... T = 40 Omega = +13.189696254019 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.242730669189 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", + "T00 ERR ... T = 41 Omega = +13.242730669187 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", + "T00 ERR ... T = 42 Omega = +13.364411234681 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.573118670494 eV lamdba = +91.36 nm = +19.5459 = -5.9728\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.748499637787 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", + "T00 ERR ... T = 44 Omega = +13.748499637785 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm = +20.6509 = -6.8883\r\n", "T00 ERR ... \r\n", @@ -2984,7 +2984,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.331561768616 eV lamdba = +86.52 nm = +20.8957 = -6.5641\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", + "T00 ERR ... T = 50 Omega = +14.446504635647 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", @@ -2993,137 +2993,137 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400468 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.096982424193 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", + "T00 ERR ... T = 56 Omega = +15.096982424192 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281667023801 eV lamdba = +81.14 nm = +21.2658 = -5.9842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", + "T00 ERR ... T = 58 Omega = +15.418273188635 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.445957717729 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.702647139990 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", + "T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", + "T00 ERR ... T = 61 Omega = +15.755970297525 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", + "T00 ERR ... T = 62 Omega = +15.794237212927 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.927972286891 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", + "T00 ERR ... T = 64 Omega = +15.927972286889 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", + "T00 ERR ... T = 65 Omega = +16.046005198005 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888103 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.320942318624 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 68 Omega = +16.463292257126 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", + "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452737 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.598967393838 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", + "T00 ERR ... T = 71 Omega = +16.714574093452 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.038817566685 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", + "T00 ERR ... T = 72 Omega = +17.038817566682 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.131114659345 eV lamdba = +72.38 nm = +23.5008 = -6.3697\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.162778797203 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", + "T00 ERR ... T = 74 Omega = +17.162778797201 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.397706210723 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", + "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589560 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.775680793351 eV lamdba = +69.76 nm = +24.6533 = -6.8776\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", + "T00 ERR ... T = 80 Omega = +18.132657928379 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.196865665538 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", + "T00 ERR ... T = 81 Omega = +18.196865665535 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", + "T00 ERR ... T = 82 Omega = +18.214602516956 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", + "T00 ERR ... T = 83 Omega = +18.249197808493 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm = +24.6667 = -6.3526\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", + "T00 ERR ... T = 85 Omega = +18.435237257631 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.501699434417 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", + "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", + "T00 ERR ... T = 89 Omega = +18.628712152279 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", + "T00 ERR ... T = 90 Omega = +19.002898680087 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", + "T00 ERR ... T = 91 Omega = +19.071422138345 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", + "T00 ERR ... T = 92 Omega = +19.120040627453 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", + "T00 ERR ... T = 93 Omega = +19.322600842755 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.442816922447 eV lamdba = +63.78 nm = +25.7062 = -6.2633\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.450489043883 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", + "T00 ERR ... T = 95 Omega = +19.450489043882 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", + "T00 ERR ... T = 96 Omega = +19.625262453690 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", + "T00 ERR ... T = 99 Omega = +19.892712469764 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:34 0 200 \t 2.29e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:36 1 310 \t 1.38e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:38 2 420 \t 8.44e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41- Davidson ran for 7.556162212secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:25 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:25 0 200 \t 2.29e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:27 1 310 \t 1.38e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:29 2 420 \t 8.44e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32- Davidson ran for 7.571684101secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403723 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", @@ -3134,26 +3134,26 @@ "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.602964057434 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.686029367839 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... S = 4 Omega = +7.686029367840 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.428089555983 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555981 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.639968781550 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781549 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +8.950120029682 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%\r\n", "T00 ERR ... \r\n", @@ -3161,12 +3161,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.438749684361 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", + "T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -6.9321\r\n", @@ -3177,62 +3177,62 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", + "T00 ERR ... S = 14 Omega = +10.164272538701 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.306594247822 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 15 Omega = +10.306594247821 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0112 dy = +0.0125 dz = +0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.516335512753 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", + "T00 ERR ... S = 16 Omega = +10.516335512752 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 18 Omega = +10.952134699057 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", + "T00 ERR ... S = 18 Omega = +10.952134699058 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.108263548521 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.322889663396 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", + "T00 ERR ... S = 20 Omega = +11.322889663394 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015157 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", + "T00 ERR ... S = 22 Omega = +11.607925466268 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.662795963860 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", + "T00 ERR ... S = 24 Omega = +11.756860002565 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", + "T00 ERR ... S = 25 Omega = +11.901558729542 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.037040775788 eV lamdba = +103.02 nm = +18.0261 = +0.4450 = -6.4341\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.112288296278 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", + "T00 ERR ... S = 27 Omega = +12.112288296277 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", + "T00 ERR ... S = 28 Omega = +12.150320215135 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.369737882802 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", @@ -3241,30 +3241,30 @@ "T00 ERR ... S = 30 Omega = +12.443950433078 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -5.9801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041959 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 32 Omega = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", + "T00 ERR ... S = 32 Omega = +12.976553297252 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 33 Omega = +13.206284012300 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", + "T00 ERR ... S = 33 Omega = +13.206284012301 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275217384893 eV lamdba = +93.41 nm = +19.3090 = +0.3481 = -6.3819\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", + "T00 ERR ... S = 35 Omega = +13.560399064693 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.599049754541 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754538 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.606935903295 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", + "T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n", @@ -3276,8 +3276,8 @@ "T00 ERR ... S = 40 Omega = +13.887476927375 eV lamdba = +89.29 nm = +19.3568 = +0.2959 = -5.7653\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130472 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.137623956323 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\r\n", @@ -3293,22 +3293,22 @@ "T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853690428 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... S = 46 Omega = +14.691717588701 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.882187874598 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 49 Omega = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", + "T00 ERR ... S = 49 Omega = +14.928613007807 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%\r\n", "T00 ERR ... \r\n", @@ -3317,45 +3317,45 @@ "T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305042766790 eV lamdba = +81.02 nm = +20.8843 = +0.4161 = -5.9954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.316311114506 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -5.9764\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 53 Omega = +15.407588894006 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894004 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", + "T00 ERR ... S = 54 Omega = +15.438495104254 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... S = 56 Omega = +15.776849875524 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", + "T00 ERR ... S = 57 Omega = +15.903027841706 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", + "T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.165981716060 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 61 Omega = +16.257142990328 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", + "T00 ERR ... S = 61 Omega = +16.257142990327 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 62 Omega = +16.284808123870 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", + "T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 73.5%\r\n", "T00 ERR ... \r\n", @@ -3363,54 +3363,54 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.713529772272 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", + "T00 ERR ... S = 64 Omega = +16.713529772271 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.904014962337 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", + "T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 66.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 66 Omega = +16.988094288098 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", + "T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034095975148 eV lamdba = +72.80 nm = +22.8272 = +0.3359 = -6.1290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214715383253 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.292747174785 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", + "T00 ERR ... S = 69 Omega = +17.292747174783 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204966 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -6.1299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 72 Omega = +17.520647809135 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", + "T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.715314073744 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", + "T00 ERR ... S = 73 Omega = +17.715314073742 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2562 dy = +0.2285 dz = -0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783157 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", + "T00 ERR ... S = 75 Omega = +18.087259572580 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.320320702132 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", + "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.362325034040 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", + "T00 ERR ... S = 78 Omega = +18.362325034037 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%\r\n", "T00 ERR ... \r\n", @@ -3418,45 +3418,45 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", + "T00 ERR ... S = 80 Omega = +18.569586899642 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891392 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", + "T00 ERR ... S = 82 Omega = +18.645266375803 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", + "T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -6.2964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5850 dy = -0.1094 dz = +0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", + "T00 ERR ... S = 85 Omega = +19.094894470988 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0489 dy = -0.0392 dz = +0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", + "T00 ERR ... S = 86 Omega = +19.319493090347 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", + "T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", + "T00 ERR ... S = 89 Omega = +19.519116513730 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", + "T00 ERR ... S = 90 Omega = +19.715914892806 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", @@ -3464,20 +3464,20 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.973429692381 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", + "T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070715566547 eV lamdba = +61.78 nm = +25.6566 = +0.1807 = -5.7666\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.134450706712 eV lamdba = +61.59 nm = +25.8790 = +0.4517 = -6.1962\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", + "T00 ERR ... S = 96 Omega = +20.218039740143 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", @@ -3485,22 +3485,22 @@ "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551625149065 eV lamdba = +60.34 nm = +26.5521 = +0.6403 = -6.6408\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:41 BSE calculation took 14.686485973 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:32 BSE calculation took 14.773197407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:32 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -3529,10 +3529,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:41.913373Z", - "iopub.status.busy": "2023-09-29T05:27:41.912754Z", - "iopub.status.idle": "2023-09-29T05:27:41.997842Z", - "shell.execute_reply": "2023-09-29T05:27:41.997246Z" + "iopub.execute_input": "2023-10-06T05:23:33.163734Z", + "iopub.status.busy": "2023-10-06T05:23:33.163513Z", + "iopub.status.idle": "2023-10-06T05:23:33.252439Z", + "shell.execute_reply": "2023-10-06T05:23:33.251818Z" } }, "outputs": [], @@ -3579,10 +3579,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.002587Z", - "iopub.status.busy": "2023-09-29T05:27:42.002265Z", - "iopub.status.idle": "2023-09-29T05:27:42.392772Z", - "shell.execute_reply": "2023-09-29T05:27:42.392121Z" + "iopub.execute_input": "2023-10-06T05:23:33.257402Z", + "iopub.status.busy": "2023-10-06T05:23:33.256861Z", + "iopub.status.idle": "2023-10-06T05:23:33.665244Z", + "shell.execute_reply": "2023-10-06T05:23:33.664635Z" } }, "outputs": [], @@ -3600,10 +3600,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.397645Z", - "iopub.status.busy": "2023-09-29T05:27:42.396968Z", - "iopub.status.idle": "2023-09-29T05:27:42.576201Z", - "shell.execute_reply": "2023-09-29T05:27:42.575646Z" + "iopub.execute_input": "2023-10-06T05:23:33.669658Z", + "iopub.status.busy": "2023-10-06T05:23:33.669038Z", + "iopub.status.idle": "2023-10-06T05:23:33.851113Z", + "shell.execute_reply": "2023-10-06T05:23:33.850545Z" } }, "outputs": [ diff --git a/searchindex.js b/searchindex.js index e4ca8abde..8731aa6e9 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["Architecture", "CODE_OF_CONDUCT", "DEVELOPERS_GUIDE", "INSTALL", "VOTCA_LANGUAGE_GUIDE", "csg-tutorials/Tutorial", "csg/advanced_topics", "csg/bibliography", "csg/csg_boltzmann", "csg/csg_call", "csg/csg_defaults", "csg/csg_density", "csg/csg_dlptopol", "csg/csg_dump", "csg/csg_fluctuations", "csg/csg_fmatch", "csg/csg_gmxtopol", "csg/csg_imc_solve", "csg/csg_inverse", "csg/csg_map", "csg/csg_orientcorr", "csg/csg_part_dist", "csg/csg_partial_rdf", "csg/csg_property", "csg/csg_radii", "csg/csg_resample", "csg/csg_reupdate", "csg/csg_scripts", "csg/csg_sphericalorder", "csg/csg_stat", "csg/csg_table", "csg/csg_traj_force", "csg/index", "csg/input_files", "csg/introduction", "csg/mapping", "csg/methods", "csg/preparing", "csg/reference", "csg/scripts/add_POT.pl", "csg/scripts/add_pot_generic.sh", "csg/scripts/calc_density_generic.sh", "csg/scripts/calc_kbint.sh", "csg/scripts/calc_pressure_gromacs.sh", "csg/scripts/calc_pressure_lammps.sh", "csg/scripts/calc_rdf_generic.sh", "csg/scripts/calc_target_rdf_generic.sh", "csg/scripts/check_csg_xml.py", "csg/scripts/clean_generic.sh", "csg/scripts/cma_processor.py", "csg/scripts/convergence_check_default.sh", "csg/scripts/dist_adjust.pl", "csg/scripts/dist_boltzmann_invert.pl", "csg/scripts/dummy.sh", "csg/scripts/functions_common.sh", "csg/scripts/functions_dlpoly.sh", "csg/scripts/functions_genericsim.sh", "csg/scripts/functions_gromacs.sh", "csg/scripts/iie.py", "csg/scripts/imc_stat_generic.sh", "csg/scripts/initialize_step_generic.sh", "csg/scripts/initialize_step_genericsim.sh", "csg/scripts/initialize_step_optimizer.sh", "csg/scripts/initialize_step_re.sh", "csg/scripts/inverse.sh", "csg/scripts/kbibi_ramp_correction.pl", "csg/scripts/lj_126.pl", "csg/scripts/merge_tables.pl", "csg/scripts/optimizer_parameters_to_potential.sh", "csg/scripts/optimizer_prepare_state.sh", "csg/scripts/optimizer_state_to_mapping.sh", "csg/scripts/optimizer_state_to_potentials.sh", "csg/scripts/optimizer_target_density.sh", "csg/scripts/optimizer_target_pressure.sh", "csg/scripts/optimizer_target_rdf.sh", "csg/scripts/post_add.sh", "csg/scripts/post_add_single.sh", "csg/scripts/post_update_generic.sh", "csg/scripts/post_update_generic_single.sh", "csg/scripts/post_update_re_single.sh", "csg/scripts/postadd_acc_convergence.sh", "csg/scripts/postadd_average.sh", "csg/scripts/postadd_compress.sh", "csg/scripts/postadd_convergence.sh", "csg/scripts/postadd_copyback.sh", "csg/scripts/postadd_dummy.sh", "csg/scripts/postadd_overwrite.sh", "csg/scripts/postadd_plot.sh", "csg/scripts/postadd_shift.sh", "csg/scripts/postadd_smooth_at_cut_off.sh", "csg/scripts/postupd_addlj.sh", "csg/scripts/postupd_cibi_correction.sh", "csg/scripts/postupd_extrapolate.sh", "csg/scripts/postupd_ibi.sh", "csg/scripts/postupd_kbibi_correction.sh", "csg/scripts/postupd_pressure.sh", "csg/scripts/postupd_scale.sh", "csg/scripts/postupd_smooth.sh", "csg/scripts/postupd_splinesmooth.sh", "csg/scripts/potential_extrapolate.sh", "csg/scripts/potential_shift.pl", "csg/scripts/potential_to_dlpoly.sh", "csg/scripts/potential_to_generic.sh", "csg/scripts/potential_to_gromacs.sh", "csg/scripts/potential_to_lammps.sh", "csg/scripts/potentials_to_dlpoly.sh", "csg/scripts/potentials_to_generic.sh", "csg/scripts/pre_update_re.sh", "csg/scripts/prepare_generic.sh", "csg/scripts/prepare_generic_single.sh", "csg/scripts/prepare_iie.sh", "csg/scripts/prepare_imc.sh", "csg/scripts/prepare_optimizer.sh", "csg/scripts/prepare_optimizer_single.sh", "csg/scripts/prepare_re.sh", "csg/scripts/pressure_cor_simple.pl", "csg/scripts/pressure_cor_wjk.pl", "csg/scripts/resample_target.sh", "csg/scripts/run_genericsim.sh", "csg/scripts/run_gromacs.sh", "csg/scripts/simplex_downhill_processor.pl", "csg/scripts/table_average.sh", "csg/scripts/table_change_flag.sh", "csg/scripts/table_combine.pl", "csg/scripts/table_dummy.sh", "csg/scripts/table_extrapolate.pl", "csg/scripts/table_functional.sh", "csg/scripts/table_get_value.pl", "csg/scripts/table_integrate.pl", "csg/scripts/table_linearop.pl", "csg/scripts/table_scale.pl", "csg/scripts/table_smooth.pl", "csg/scripts/table_smooth_at_cut_off.py", "csg/scripts/table_switch_border.pl", "csg/scripts/table_to_tab.pl", "csg/scripts/table_to_xvg.pl", "csg/scripts/tables_jackknife.pl", "csg/scripts/tag_file.sh", "csg/scripts/update_ibi.sh", "csg/scripts/update_ibi_pot.pl", "csg/scripts/update_ibi_single.sh", "csg/scripts/update_iie.sh", "csg/scripts/update_imc.sh", "csg/scripts/update_imc_single.sh", "csg/scripts/update_optimizer.sh", "csg/scripts/update_optimizer_single.sh", "csg/scripts/update_re.sh", "csg/theory", "csg/topol", "index", "tools/index", "tools/reference", "tools/votca_property", "websiteAndDocumentation", "xtp-tutorials/DFTGWBSE_ENERGY", "xtp-tutorials/LAMMPS_KMC", "xtp-tutorials/QMMM_GROMACS", "xtp-tutorials/QMMM_LAMMPS", "xtp-tutorials/XTP-TUTORIAL", "xtp/Architecture", "xtp/XTP-MANUAL", "xtp/apdft", "xtp/coupling", "xtp/densityanalysis", "xtp/dftgwbse", "xtp/diabatization", "xtp/eanalyze", "xtp/einternal", "xtp/eqm", "xtp/excitoncoupling", "xtp/gencube", "xtp/gpu_benchmark", "xtp/ianalyze", "xtp/iexcitoncl", "xtp/iqm", "xtp/kmclifetime", "xtp/kmcmultiple", "xtp/log2mps", "xtp/mapchecker", "xtp/mol2orb", "xtp/molpol", "xtp/neighborlist", "xtp/orb2fchk", "xtp/orb2mol", "xtp/partialcharges", "xtp/pyxtp", "xtp/qmmm", "xtp/reference", "xtp/spectrum", "xtp/theory", "xtp/vaverage", "xtp/workflows_and_calculators", "xtp/xtp_basisset", "xtp/xtp_introduction", "xtp/xtp_map", "xtp/xtp_map_overview", "xtp/xtp_modify_jobfile", "xtp/xtp_parallel", "xtp/xtp_parallel_overview", "xtp/xtp_qmmm2qm", "xtp/xtp_run", "xtp/xtp_run_overview", "xtp/xtp_tools", "xtp/xtp_tools_overview", "xtp/xtp_update_mapfile"], "filenames": ["Architecture.rst", "CODE_OF_CONDUCT.rst", "DEVELOPERS_GUIDE.rst", "INSTALL.rst", "VOTCA_LANGUAGE_GUIDE.rst", "csg-tutorials/Tutorial.rst", "csg/advanced_topics.rst", "csg/bibliography.rst", "csg/csg_boltzmann.rst", "csg/csg_call.rst", "csg/csg_defaults.rst", "csg/csg_density.rst", "csg/csg_dlptopol.rst", "csg/csg_dump.rst", "csg/csg_fluctuations.rst", "csg/csg_fmatch.rst", "csg/csg_gmxtopol.rst", "csg/csg_imc_solve.rst", "csg/csg_inverse.rst", "csg/csg_map.rst", "csg/csg_orientcorr.rst", "csg/csg_part_dist.rst", "csg/csg_partial_rdf.rst", "csg/csg_property.rst", "csg/csg_radii.rst", "csg/csg_resample.rst", "csg/csg_reupdate.rst", "csg/csg_scripts.rst", "csg/csg_sphericalorder.rst", "csg/csg_stat.rst", "csg/csg_table.rst", "csg/csg_traj_force.rst", "csg/index.rst", "csg/input_files.rst", "csg/introduction.rst", "csg/mapping.rst", "csg/methods.rst", "csg/preparing.rst", "csg/reference.rst", "csg/scripts/add_POT.pl.rst", "csg/scripts/add_pot_generic.sh.rst", "csg/scripts/calc_density_generic.sh.rst", "csg/scripts/calc_kbint.sh.rst", "csg/scripts/calc_pressure_gromacs.sh.rst", "csg/scripts/calc_pressure_lammps.sh.rst", "csg/scripts/calc_rdf_generic.sh.rst", "csg/scripts/calc_target_rdf_generic.sh.rst", "csg/scripts/check_csg_xml.py.rst", "csg/scripts/clean_generic.sh.rst", "csg/scripts/cma_processor.py.rst", "csg/scripts/convergence_check_default.sh.rst", "csg/scripts/dist_adjust.pl.rst", "csg/scripts/dist_boltzmann_invert.pl.rst", "csg/scripts/dummy.sh.rst", "csg/scripts/functions_common.sh.rst", "csg/scripts/functions_dlpoly.sh.rst", "csg/scripts/functions_genericsim.sh.rst", "csg/scripts/functions_gromacs.sh.rst", "csg/scripts/iie.py.rst", "csg/scripts/imc_stat_generic.sh.rst", "csg/scripts/initialize_step_generic.sh.rst", "csg/scripts/initialize_step_genericsim.sh.rst", "csg/scripts/initialize_step_optimizer.sh.rst", "csg/scripts/initialize_step_re.sh.rst", "csg/scripts/inverse.sh.rst", "csg/scripts/kbibi_ramp_correction.pl.rst", "csg/scripts/lj_126.pl.rst", "csg/scripts/merge_tables.pl.rst", "csg/scripts/optimizer_parameters_to_potential.sh.rst", "csg/scripts/optimizer_prepare_state.sh.rst", "csg/scripts/optimizer_state_to_mapping.sh.rst", "csg/scripts/optimizer_state_to_potentials.sh.rst", "csg/scripts/optimizer_target_density.sh.rst", "csg/scripts/optimizer_target_pressure.sh.rst", "csg/scripts/optimizer_target_rdf.sh.rst", "csg/scripts/post_add.sh.rst", "csg/scripts/post_add_single.sh.rst", "csg/scripts/post_update_generic.sh.rst", "csg/scripts/post_update_generic_single.sh.rst", "csg/scripts/post_update_re_single.sh.rst", "csg/scripts/postadd_acc_convergence.sh.rst", "csg/scripts/postadd_average.sh.rst", "csg/scripts/postadd_compress.sh.rst", "csg/scripts/postadd_convergence.sh.rst", "csg/scripts/postadd_copyback.sh.rst", "csg/scripts/postadd_dummy.sh.rst", "csg/scripts/postadd_overwrite.sh.rst", "csg/scripts/postadd_plot.sh.rst", "csg/scripts/postadd_shift.sh.rst", "csg/scripts/postadd_smooth_at_cut_off.sh.rst", "csg/scripts/postupd_addlj.sh.rst", "csg/scripts/postupd_cibi_correction.sh.rst", "csg/scripts/postupd_extrapolate.sh.rst", "csg/scripts/postupd_ibi.sh.rst", "csg/scripts/postupd_kbibi_correction.sh.rst", "csg/scripts/postupd_pressure.sh.rst", "csg/scripts/postupd_scale.sh.rst", "csg/scripts/postupd_smooth.sh.rst", "csg/scripts/postupd_splinesmooth.sh.rst", "csg/scripts/potential_extrapolate.sh.rst", "csg/scripts/potential_shift.pl.rst", "csg/scripts/potential_to_dlpoly.sh.rst", "csg/scripts/potential_to_generic.sh.rst", "csg/scripts/potential_to_gromacs.sh.rst", "csg/scripts/potential_to_lammps.sh.rst", "csg/scripts/potentials_to_dlpoly.sh.rst", "csg/scripts/potentials_to_generic.sh.rst", "csg/scripts/pre_update_re.sh.rst", "csg/scripts/prepare_generic.sh.rst", "csg/scripts/prepare_generic_single.sh.rst", "csg/scripts/prepare_iie.sh.rst", "csg/scripts/prepare_imc.sh.rst", "csg/scripts/prepare_optimizer.sh.rst", "csg/scripts/prepare_optimizer_single.sh.rst", "csg/scripts/prepare_re.sh.rst", "csg/scripts/pressure_cor_simple.pl.rst", "csg/scripts/pressure_cor_wjk.pl.rst", "csg/scripts/resample_target.sh.rst", "csg/scripts/run_genericsim.sh.rst", "csg/scripts/run_gromacs.sh.rst", "csg/scripts/simplex_downhill_processor.pl.rst", "csg/scripts/table_average.sh.rst", "csg/scripts/table_change_flag.sh.rst", "csg/scripts/table_combine.pl.rst", "csg/scripts/table_dummy.sh.rst", "csg/scripts/table_extrapolate.pl.rst", "csg/scripts/table_functional.sh.rst", "csg/scripts/table_get_value.pl.rst", "csg/scripts/table_integrate.pl.rst", "csg/scripts/table_linearop.pl.rst", "csg/scripts/table_scale.pl.rst", "csg/scripts/table_smooth.pl.rst", "csg/scripts/table_smooth_at_cut_off.py.rst", "csg/scripts/table_switch_border.pl.rst", "csg/scripts/table_to_tab.pl.rst", "csg/scripts/table_to_xvg.pl.rst", "csg/scripts/tables_jackknife.pl.rst", "csg/scripts/tag_file.sh.rst", "csg/scripts/update_ibi.sh.rst", "csg/scripts/update_ibi_pot.pl.rst", "csg/scripts/update_ibi_single.sh.rst", "csg/scripts/update_iie.sh.rst", "csg/scripts/update_imc.sh.rst", "csg/scripts/update_imc_single.sh.rst", "csg/scripts/update_optimizer.sh.rst", "csg/scripts/update_optimizer_single.sh.rst", "csg/scripts/update_re.sh.rst", "csg/theory.rst", "csg/topol.rst", "index.rst", "tools/index.rst", "tools/reference.rst", "tools/votca_property.rst", "websiteAndDocumentation.rst", "xtp-tutorials/DFTGWBSE_ENERGY.ipynb", "xtp-tutorials/LAMMPS_KMC.ipynb", "xtp-tutorials/QMMM_GROMACS.ipynb", "xtp-tutorials/QMMM_LAMMPS.ipynb", "xtp-tutorials/XTP-TUTORIAL.rst", "xtp/Architecture.rst", "xtp/XTP-MANUAL.rst", "xtp/apdft.rst", "xtp/coupling.rst", "xtp/densityanalysis.rst", "xtp/dftgwbse.rst", "xtp/diabatization.rst", "xtp/eanalyze.rst", "xtp/einternal.rst", "xtp/eqm.rst", "xtp/excitoncoupling.rst", "xtp/gencube.rst", "xtp/gpu_benchmark.rst", "xtp/ianalyze.rst", "xtp/iexcitoncl.rst", "xtp/iqm.rst", "xtp/kmclifetime.rst", "xtp/kmcmultiple.rst", "xtp/log2mps.rst", "xtp/mapchecker.rst", "xtp/mol2orb.rst", "xtp/molpol.rst", "xtp/neighborlist.rst", "xtp/orb2fchk.rst", "xtp/orb2mol.rst", "xtp/partialcharges.rst", "xtp/pyxtp.rst", "xtp/qmmm.rst", "xtp/reference.rst", "xtp/spectrum.rst", "xtp/theory.rst", "xtp/vaverage.rst", "xtp/workflows_and_calculators.rst", "xtp/xtp_basisset.rst", "xtp/xtp_introduction.rst", "xtp/xtp_map.rst", "xtp/xtp_map_overview.rst", "xtp/xtp_modify_jobfile.rst", "xtp/xtp_parallel.rst", "xtp/xtp_parallel_overview.rst", "xtp/xtp_qmmm2qm.rst", "xtp/xtp_run.rst", "xtp/xtp_run_overview.rst", "xtp/xtp_tools.rst", "xtp/xtp_tools_overview.rst", "xtp/xtp_update_mapfile.rst"], "titles": ["The architecture of VOTCA", "Code of Conduct", "Developer and Contributor Guide", "Installation", "VOTCA Internal Contributor Language Guide", "CSG Tutorial", "Advanced topics", "Bibliography", "NAME", "NAME", "<no title>", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "add_POT.pl", "NAME", "NAME", "<no title>", "NAME", "CSG Manual", "Input files", "Introduction", "<no title>", "Methods", "Preparing coarse-grained runs", "Reference", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "Theoretical background", "<no title>", "Welcome to VOTCA\u2019s documentation!", "TOOLS Manual", "Reference", "NAME", "Website and Documentation", "DFT + GWBSE Energy Calculation Using CH4", "Kinect Monte Carlo Simulations Using LAMMPS", "QMMM workflow using GROMACS and VOTCA-XTP", "QMMM workflow using LAMMPS and VOTCA-XTP", "XTP Tutorials", "Architecture of votca-xtp", "XTP Manual", "apdft", "coupling", "densityanalysis", "dftgwbse", "diabatization", "eanalyze", "einternal", "eqm", "excitoncoupling", "gencube", "gpu_benchmark", "ianalyze", "iexcitoncl", "iqm", "kmclifetime", "kmcmultiple", "log2mps", "mapchecker", "mol2orb", "molpol", "neighborlist", "orb2fchk", "orb2mol", "partialcharges", "XTP ASE Interface", "qmmm", "Reference", "spectrum", "Theory and Background", "vaverage", "Workflow and Calculator Structure", "NAME", "Introduction", "NAME", "xtp_map", "NAME", "NAME", "xtp_parallel", "NAME", "NAME", "xtp_run", "NAME", "xtp_tools", "NAME"], "terms": {"consist": [0, 2, 4, 5, 6, 33, 34, 37, 147, 159, 162, 164, 168, 174, 186], "three": [0, 5, 6, 7, 32, 33, 34, 156], "main": [0, 2, 5, 27, 36, 38, 54, 147, 153, 162, 164, 168, 174, 186], "librari": [0, 2, 3, 154, 155, 156, 157, 159], "tool": [0, 6, 7, 27, 33, 34, 36, 38, 45, 59, 154, 156, 157, 159, 170, 180, 184, 202, 203], "csg": [0, 2, 3, 4, 6, 10, 27, 30, 33, 34, 35, 36, 38, 45, 47, 54, 59, 64, 134, 135, 148, 153], "xtp": [0, 2, 3, 4, 153, 162, 164, 168, 174, 186, 187, 204], "while": [0, 34, 36, 37, 147], "structur": [0, 7, 33, 36, 147, 160, 185], "ha": [0, 2, 3, 4, 5, 6, 10, 28, 33, 34, 36, 37, 38, 147, 148, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "partial": [0, 147, 158, 168, 184], "histor": [0, 33], "reason": [0, 1, 2, 3, 5, 6, 33, 36], "gener": [0, 4, 5, 6, 7, 10, 26, 27, 30, 32, 33, 34, 38, 45, 46, 55, 56, 59, 60, 61, 62, 68, 69, 70, 71, 102, 108, 110, 118, 147, 148, 153, 158, 159, 161, 170, 175, 176, 177, 194, 195], "follow": [0, 1, 2, 3, 5, 6, 10, 32, 33, 34, 35, 36, 37, 38, 147, 148, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 201, 203], "rule": [0, 4, 10, 27, 38, 139], "thumb": [0, 10, 38], "hold": [0, 38, 147, 148], "provid": [0, 2, 3, 5, 6, 32, 33, 34, 36, 37, 147, 154, 155, 156, 157], "low": [0, 162, 164, 168, 174, 186], "level": [0, 1, 147, 151, 152, 156, 157, 162, 164, 168, 169, 174, 185, 186], "routin": [0, 27, 38, 91, 94, 171, 185], "thing": [0, 5, 10, 36, 38, 157], "ar": [0, 1, 2, 3, 5, 6, 8, 10, 11, 13, 20, 22, 25, 27, 29, 32, 33, 34, 35, 36, 37, 38, 39, 45, 54, 55, 113, 147, 148, 153, 154, 155, 156, 157, 168, 173, 174, 175, 176, 184, 186, 201, 203], "us": [0, 1, 2, 3, 4, 7, 9, 10, 12, 18, 25, 27, 32, 33, 34, 35, 36, 37, 38, 39, 41, 43, 44, 45, 46, 52, 53, 54, 55, 56, 57, 58, 59, 64, 70, 85, 87, 102, 103, 104, 109, 119, 120, 124, 126, 128, 143, 147, 148, 149, 153, 158, 159, 161, 162, 163, 164, 165, 166, 168, 169, 170, 173, 174, 175, 176, 177, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 192, 196, 197, 198, 200, 201, 202, 203], "e": [0, 1, 2, 3, 4, 6, 7, 10, 27, 33, 34, 35, 36, 38, 91, 116, 147, 153, 154, 155, 156, 157, 159, 164, 165, 166, 168, 172, 173, 174, 178, 182, 184, 186, 187, 196, 197, 198, 200, 201, 202, 203], "g": [0, 2, 3, 4, 5, 6, 7, 10, 17, 27, 33, 34, 35, 36, 38, 52, 147, 154, 156, 157, 159, 164, 165, 168, 173, 174, 182, 184, 186, 187, 196, 197, 198, 200, 201, 202, 203], "calcul": [0, 2, 7, 10, 11, 14, 20, 22, 24, 27, 28, 29, 33, 34, 36, 37, 38, 42, 46, 50, 54, 58, 65, 66, 72, 73, 74, 121, 128, 129, 136, 145, 147, 148, 155, 158, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 203], "class": [0, 27, 38, 101, 102, 104, 159, 185], "which": [0, 1, 2, 3, 4, 5, 6, 10, 23, 27, 33, 34, 36, 37, 38, 54, 127, 147, 149, 153, 154, 156, 157, 159, 162, 164, 168, 171, 173, 174, 175, 176, 184, 186], "i": [0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 20, 21, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37, 38, 39, 50, 54, 55, 56, 57, 93, 101, 102, 103, 104, 113, 116, 125, 127, 128, 130, 134, 139, 141, 147, 148, 149, 153, 154, 155, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 200, 201], "abstract": [0, 33, 159], "base": [0, 5, 7, 10, 12, 16, 19, 27, 33, 36, 37, 38, 83, 147, 148, 153, 155, 156, 157, 197, 198], "all": [0, 1, 2, 3, 4, 6, 9, 10, 11, 21, 27, 29, 33, 34, 35, 36, 37, 38, 42, 50, 54, 69, 71, 75, 76, 77, 78, 79, 80, 86, 99, 103, 104, 105, 106, 124, 135, 147, 153, 154, 156, 157, 159, 164, 168, 169, 174, 181, 185, 186, 197, 198, 200, 201, 202, 203], "most": [0, 2, 3, 5, 6, 33, 34, 36, 37, 159], "properti": [0, 4, 5, 10, 27, 35, 36, 38, 54, 145, 147, 148, 154, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "respons": [0, 180, 186], "read": [0, 2, 5, 6, 10, 13, 21, 25, 27, 33, 34, 36, 38, 54, 113, 129, 134, 153, 154, 158, 159, 161, 163, 164, 167, 170, 175, 177, 180, 184, 188, 197, 198], "write": [0, 2, 6, 8, 11, 19, 22, 25, 27, 29, 33, 36, 37, 38, 43, 44, 134, 136, 147, 154, 155, 156, 157, 161, 167, 171, 173, 175, 176, 180, 184, 185, 186, 187, 190, 194, 195, 196, 197, 198], "xml": [0, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19, 22, 23, 27, 28, 29, 33, 34, 36, 37, 38, 47, 54, 57, 64, 117, 148, 151, 152, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "file": [0, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 34, 42, 47, 50, 54, 55, 56, 57, 64, 69, 71, 82, 84, 99, 103, 104, 117, 121, 124, 126, 134, 135, 136, 137, 147, 148, 151, 152, 153, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 199, 200, 201, 204], "handl": [0, 2, 27, 37, 38, 143, 159], "option": [0, 5, 6, 10, 33, 34, 35, 37, 39, 40, 41, 43, 44, 45, 46, 48, 50, 53, 54, 55, 56, 57, 59, 60, 61, 62, 63, 66, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 101, 102, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 122, 131, 133, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 155, 156, 157, 158, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 191], "insid": [0, 27, 29, 33, 36, 38, 54, 157, 159, 187, 196], "In": [0, 1, 2, 3, 4, 5, 27, 33, 34, 36, 37, 38, 39, 52, 134, 139, 147, 153, 154, 155, 156, 157, 159, 170], "domain": 0, "relat": [0, 3, 10, 33, 36, 38, 147], "should": [0, 2, 4, 5, 6, 10, 27, 33, 34, 36, 37, 38, 52, 54, 147, 154, 156, 157, 159, 164, 168, 170, 171, 174, 180, 186], "end": [0, 2, 10, 27, 33, 36, 38, 54, 125, 133, 147, 156, 157], "up": [0, 2, 5, 27, 36, 38, 39, 40, 48, 147, 156, 157, 175, 176, 185], "addition": [0, 36, 37, 147, 159], "pull": [0, 2, 3, 153], "eigen": [0, 2, 3, 29, 38, 156, 157], "vector": [0, 3, 4, 11, 20, 33, 38, 147], "matrix": [0, 3, 5, 6, 35, 36, 38, 147, 156, 157, 159, 162, 164, 168, 174, 186], "linear": [0, 5, 10, 17, 25, 27, 36, 38, 99, 124, 125, 129, 147, 162, 164, 168, 174, 180, 186], "algebra": 0, "function": [0, 4, 5, 7, 9, 10, 20, 27, 30, 33, 34, 35, 37, 38, 54, 55, 56, 57, 93, 99, 125, 126, 133, 138, 140, 141, 142, 144, 145, 147, 154, 156, 157, 159, 162, 164, 166, 168, 174, 185, 186, 188], "contain": [0, 2, 4, 5, 6, 10, 15, 19, 27, 31, 33, 34, 35, 36, 37, 38, 39, 54, 148, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 192], "everyth": 0, "coars": [0, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 38, 65, 91, 94, 147, 149, 161, 162, 164, 168, 174, 184, 186], "grain": [0, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 38, 65, 91, 94, 147, 149], "atomist": [0, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 36, 37, 38, 147], "potenti": [0, 5, 6, 7, 10, 26, 27, 30, 33, 34, 38, 39, 58, 66, 68, 71, 86, 89, 90, 92, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 128, 132, 134, 135, 141, 143, 147, 156, 157, 161, 162, 164, 168, 174, 186], "thi": [0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 49, 51, 52, 54, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 75, 76, 77, 78, 79, 86, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 151, 152, 153, 154, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "includ": [0, 1, 3, 5, 6, 21, 23, 27, 29, 33, 34, 36, 37, 38, 45, 54, 147, 156, 157, 159, 186, 188], "filepars": 0, "writer": 0, "mani": [0, 5, 10, 34, 36, 38, 148, 157], "molecular": [0, 5, 7, 20, 34, 36, 38, 147, 149, 154, 159, 162, 164, 168, 174, 186], "dynam": [0, 3, 5, 34, 37, 149, 159, 164, 168, 174, 185, 186], "fileformat": 0, "from": [0, 1, 2, 3, 4, 5, 6, 7, 10, 11, 13, 14, 22, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 39, 54, 55, 56, 57, 58, 70, 116, 128, 136, 147, 151, 152, 153, 154, 155, 158, 159, 161, 162, 163, 164, 168, 169, 170, 174, 175, 177, 180, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 200, 201], "xyz": [0, 2, 4, 5, 10, 38, 154, 159, 185, 186], "gromac": [0, 3, 7, 8, 9, 10, 11, 12, 14, 15, 16, 19, 20, 22, 24, 26, 27, 28, 29, 30, 31, 33, 34, 36, 37, 38, 41, 43, 48, 57, 59, 61, 103, 106, 119, 158], "lammp": [0, 7, 10, 27, 30, 33, 34, 36, 38, 44, 104, 134, 158], "input": [0, 6, 10, 25, 26, 27, 32, 34, 35, 37, 38, 52, 70, 71, 99, 103, 104, 117, 122, 132, 137, 147, 148, 156, 157, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 199], "format": [0, 4, 5, 6, 10, 12, 27, 34, 36, 37, 38, 101, 102, 104, 105, 106, 134, 135, 148, 151, 152, 159, 180, 182], "next": [0, 27, 36, 37, 38, 144, 153, 156, 157], "atom": [0, 4, 5, 6, 7, 13, 33, 34, 35, 36, 37, 38, 147, 156, 157, 159, 161, 162, 164, 165, 166, 168, 174, 184, 185, 186], "coordin": [0, 5, 6, 7, 10, 21, 27, 33, 38, 91, 147, 154, 156, 157, 159, 186, 194, 195], "veloc": [0, 6, 19, 33, 38, 155, 190], "also": [0, 2, 3, 5, 6, 15, 16, 25, 27, 33, 34, 36, 37, 38, 39, 121, 129, 141, 147, 154, 156, 157, 159, 161, 162, 163, 164, 165, 168, 169, 170, 174, 177, 179, 180, 182, 183, 184, 186, 188], "topologi": [0, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 34, 35, 36, 148, 155, 158, 194, 195], "reader": 0, "allow": [0, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 34, 36, 37, 38, 42, 51, 52, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 134, 135, 147, 148, 151, 152, 154, 156, 157, 175, 176, 194, 195, 197, 198, 200, 201, 202, 203], "you": [0, 2, 3, 5, 6, 10, 32, 33, 34, 36, 38, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 185, 186, 187, 196], "belong": [0, 27, 33, 34, 38, 54, 147, 148, 153, 159], "molecul": [0, 2, 5, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 24, 28, 29, 33, 34, 35, 36, 37, 38, 148, 156, 157, 159, 162, 168, 170, 174, 185, 186, 190], "interact": [0, 2, 6, 7, 8, 9, 10, 15, 26, 27, 29, 32, 33, 34, 35, 38, 45, 52, 54, 71, 86, 103, 104, 113, 141, 143, 144, 158, 186], "exist": [0, 2, 6, 12, 27, 34, 36, 38, 55, 56, 57, 136, 159, 187, 196], "etc": [0, 2, 3, 5, 18, 27, 33, 36, 37, 38, 64, 182], "inform": [0, 1, 2, 3, 5, 9, 10, 18, 27, 33, 36, 37, 38, 54, 64, 148, 149, 153, 154, 155, 156, 157, 159], "backbon": 0, "algorithm": [0, 2, 5, 7, 10, 20, 27, 36, 38, 120, 144, 147, 155], "c": [0, 2, 3, 4, 5, 7, 20, 27, 33, 34, 36, 38, 65, 91, 94, 125, 147, 149, 154, 155, 156, 157, 159, 194, 195, 197, 198, 200, 201, 202, 203], "code": [0, 4, 5, 32, 34, 153], "varieti": 0, "addit": [0, 10, 27, 29, 33, 34, 36, 38, 39, 134, 139, 147], "script": [0, 2, 6, 9, 10, 18, 23, 25, 27, 29, 34, 36, 37, 39, 40, 41, 42, 43, 44, 46, 48, 51, 53, 54, 59, 60, 61, 62, 63, 64, 65, 66, 68, 69, 70, 71, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 134, 135, 136, 138, 139, 140, 141, 142, 143, 144, 145, 146, 149, 154, 155, 156, 157, 159], "variou": [0, 2, 34, 36, 147], "languag": [0, 1, 34, 153], "lot": [0, 3, 9, 10, 18, 27, 38, 64], "electron": [0, 1, 154, 156, 157, 158, 162, 163, 164, 165, 168, 174, 175, 176, 186], "state": [0, 2, 7, 10, 27, 37, 38, 69, 70, 71, 120, 147, 155, 156, 157, 161, 163, 164, 165, 166, 167, 168, 169, 170, 172, 173, 174, 178, 182, 184, 185, 186, 194, 195, 197, 198, 200, 201], "dft": [0, 156, 157, 158, 159, 160, 162, 164, 168, 174, 180, 186], "gw": [0, 154, 156, 157, 159, 160, 164, 168, 174, 186], "bse": [0, 154, 156, 157, 159, 160, 164, 165, 168, 174, 186], "coupl": [0, 3, 36, 157, 158, 160, 169, 172, 173, 174, 191, 203], "classic": [0, 6, 156, 157, 169, 173, 178, 181, 186], "environ": [0, 1, 3, 8, 38, 158, 160], "qm": [0, 154, 158, 161, 168, 174, 177, 178, 184, 186, 194, 195], "mm": [0, 156, 157], "exciton": [0, 149, 156, 157, 164, 168, 169, 173, 174, 181, 186, 188], "transport": [0, 149, 154, 156, 157, 160, 176, 181, 200, 201, 202, 203], "simul": [0, 2, 6, 7, 10, 14, 25, 27, 33, 34, 36, 37, 38, 48, 55, 56, 57, 61, 106, 118, 119, 134, 147, 149, 158, 175, 176, 194, 195], "here": [0, 2, 3, 5, 10, 33, 34, 36, 38, 147, 149, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 185, 186], "similar": [0, 2, 3, 5, 6, 10, 36, 37, 38], "quantum": 0, "chemistri": 0, "packag": [0, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 34, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 149, 151, 152, 153, 154, 155, 156, 157, 162, 164, 168, 174, 177, 186, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "orca": [0, 154, 159, 162, 164, 168, 174, 177, 180, 186], "its": [0, 1, 2, 3, 5, 6, 27, 34, 36, 38, 99, 147, 153, 159], "own": [0, 2, 5, 6, 34, 36, 158], "implement": [0, 2, 3, 6, 27, 34, 36, 38, 55, 56, 60, 62, 63, 89, 92, 95, 96, 97, 98, 107, 114, 138, 141, 142, 144, 146, 147, 156, 157, 159], "contrast": [0, 36, 147], "openmp": [0, 156, 157, 159, 197, 198], "parallel": [0, 3, 5, 157], "cuda": 0, "acceler": 0, "some": [0, 2, 3, 5, 10, 27, 33, 36, 38, 39, 52, 54, 134, 139, 141, 147, 154, 156, 157, 159], "part": [0, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 151, 152, 153, 156, 157, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "besid": 0, "3": [0, 2, 5, 7, 20, 27, 33, 36, 37, 38, 99, 102, 103, 104, 121, 122, 125, 147, 154, 155, 156, 157, 164, 165, 168, 174, 184, 186, 187, 188, 196], "folder": [0, 2, 3, 5, 6, 36, 153, 154, 156, 157, 162, 164, 168, 174, 186, 187, 192], "we": [0, 1, 2, 3, 4, 5, 6, 7, 10, 33, 36, 38, 147, 153, 154, 155, 156, 157, 159, 185], "have": [0, 1, 2, 3, 4, 5, 10, 33, 34, 36, 37, 38, 147, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "tutori": [0, 10, 32, 33, 36, 38, 154, 159], "respect": [0, 1, 4, 10, 14, 34, 36, 38, 147, 155, 186], "interest": [1, 5, 34, 147], "foster": 1, "an": [1, 2, 3, 4, 6, 7, 8, 10, 12, 19, 27, 33, 34, 35, 36, 38, 39, 54, 61, 91, 147, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "open": [1, 33], "welcom": 1, "contributor": 1, "maintain": [1, 2], "make": [1, 3, 5, 6, 10, 27, 32, 36, 37, 38, 54, 75, 76, 77, 78, 79, 125, 153, 156, 157, 162, 164, 168, 174, 186], "particip": 1, "project": [1, 5, 33, 162, 164, 168, 174, 186], "commun": 1, "harass": 1, "free": [1, 7, 32, 36, 147], "experi": [1, 36], "everyon": 1, "regardless": 1, "ag": 1, "bodi": [1, 2, 5, 7, 32, 33, 34], "size": [1, 4, 5, 10, 33, 36, 37, 38, 156, 157, 166, 172, 197, 198], "disabl": [1, 3, 8, 9, 12, 14, 15, 16, 18, 19, 26, 27, 28, 33, 38, 64, 162, 164, 168, 174, 186], "ethnic": 1, "gender": 1, "ident": [1, 33, 35, 38, 147], "express": [1, 10, 34, 36, 38, 147], "nation": [1, 32], "person": 1, "appear": [1, 2, 3], "race": 1, "religion": 1, "sexual": 1, "orient": [1, 7, 20, 32, 34, 38], "exampl": [1, 2, 3, 4, 5, 6, 10, 33, 34, 36, 147, 153, 159, 185], "behavior": 1, "contribut": [1, 5, 7, 10, 20, 27, 36, 38, 128, 147, 153, 156, 157], "creat": [1, 2, 3, 4, 5, 6, 10, 12, 16, 19, 27, 33, 36, 37, 38, 50, 121, 124, 126, 153, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "posit": [1, 2, 10, 27, 33, 36, 38, 47, 58, 132, 147, 155, 156, 157, 161, 190], "inclus": 1, "Being": 1, "differ": [1, 2, 3, 4, 5, 6, 7, 10, 27, 33, 34, 36, 38, 72, 73, 74, 147, 156, 157, 158, 159, 166, 170, 176, 180, 182, 186], "viewpoint": 1, "gracefulli": 1, "accept": [1, 153], "construct": [1, 5, 34, 156, 157], "critic": [1, 6, 27, 38, 54], "focus": [1, 149], "what": [1, 2, 5, 7, 10, 27, 34, 36, 38, 81, 83, 147, 158, 159], "best": [1, 2, 10, 32, 38, 147], "show": [1, 6, 9, 18, 27, 36, 38, 42, 47, 49, 51, 52, 54, 58, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 157, 187, 192, 196, 199, 204], "empathi": 1, "toward": [1, 36, 186], "other": [1, 2, 10, 27, 33, 34, 37, 38, 54, 86, 93, 125, 147, 148, 153, 159, 164, 168, 174, 186], "member": [1, 2, 10, 38], "unaccept": 1, "The": [1, 2, 4, 6, 7, 10, 12, 19, 20, 27, 32, 33, 34, 35, 36, 37, 38, 130, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196, 201, 203], "imageri": 1, "unwelcom": 1, "attent": [1, 37], "advanc": [1, 32], "troll": 1, "insult": 1, "derogatori": 1, "comment": [1, 3, 21, 25, 27, 37, 38, 54, 154, 155], "polit": 1, "attack": 1, "public": [1, 2, 5, 6], "privat": [1, 2], "publish": 1, "physic": [1, 147], "address": [1, 35, 38], "without": [1, 2, 3, 5, 9, 10, 34, 36, 38, 154, 156, 157, 161, 162, 163, 164, 165, 168, 169, 170, 171, 174, 177, 179, 180, 182, 183, 184, 186, 188], "explicit": [1, 2, 164, 168, 174, 186], "permiss": 1, "could": [1, 2, 4, 5, 36, 147, 154, 156], "consid": [1, 4, 5, 10, 14, 21, 27, 28, 36, 38, 52, 147, 154, 162, 164, 168, 169, 174, 180, 186], "inappropri": 1, "profession": 1, "set": [1, 3, 5, 6, 9, 10, 18, 19, 21, 22, 25, 27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 158, 162, 164, 166, 168, 174, 176, 179, 185, 186, 187, 192], "clarifi": 1, "expect": [1, 156, 157, 175, 176], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 164, 168, 174, 186], "appropri": [1, 2, 3, 5, 36], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 164, 168, 174, 186], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 175, 176], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 162, 164, 168, 174, 186], "edit": [1, 37], "reject": [1, 2], "commit": [1, 2], "wiki": 1, "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 130, 133, 162, 164, 168, 174, 186], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 159], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 168, 184, 185], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 162, 164, 168, 174, 186], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 168, 186], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 196, 197, 198, 200, 201, 202, 203], "social": 1, "media": 1, "account": [1, 10, 36, 38], "act": [1, 8, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36], "further": [1, 5, 36, 37, 154, 156], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 185, 186], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 158, 185, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 159, 187, 196], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 159, 162, 164, 168, 174, 186], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 186, 197, 198, 200, 201, 202, 203], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 159, 164, 168, 174, 186], "good": [1, 2, 36, 37, 147], "faith": 1, "face": 1, "temporari": [1, 162, 164, 168, 174, 186], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 163, 181], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 162, 164, 166, 168, 172, 174, 185, 186, 187, 194, 195, 196, 197, 198, 200, 201], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 154, 155, 156, 157, 162, 164, 165, 168, 174, 175, 176, 181, 184, 186, 187, 194, 195, 196, 197, 198, 200, 201, 202, 203], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 180, 186], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 197, 198, 200, 201, 202, 203], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157], "page": [2, 6], "design": [2, 159], "give": [2, 3, 5, 10, 27, 36, 38, 54, 159, 168, 184], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 170, 187, 196, 204], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 159], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 175, 176], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 187, 192, 196, 199, 204], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 159, 162, 164, 168, 174, 186], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 161, 162, 163, 164, 165, 167, 169, 170, 171, 177, 179, 180, 182, 183, 184, 188], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147], "were": [2, 4, 36], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 159, 160], "being": [2, 3, 6, 10, 36, 38], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 171, 174, 175, 185, 197, 198, 200, 201, 202, 203], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196], "directli": [2, 6, 33, 36, 37, 157], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154], "found": [2, 5, 27, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 159], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 159, 171, 174, 186, 197, 198], "cmake": [2, 153, 159], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 180], "your": [2, 3, 5, 6, 32, 158, 185], "easiest": [2, 36], "just": [2, 37, 154, 156, 157], "bot": 2, "pr": [2, 153], "A": [2, 5, 7, 10, 27, 33, 34, 35, 36, 37, 38, 65, 91, 94, 115, 116, 125, 147, 153, 154, 156, 157, 162, 169, 174, 187, 196], "complet": [2, 6, 10, 32, 33, 36, 37, 38, 154, 155, 156, 157], "overview": [2, 5, 36, 153], "doc": [2, 36, 153], "everi": [2, 3, 5, 10, 11, 21, 22, 27, 29, 33, 36, 38, 60, 62, 63, 148, 155, 175], "drag": 2, "chang": [2, 3, 5, 6, 10, 25, 27, 34, 36, 37, 38, 52, 67, 83, 100, 120, 122, 129, 134, 135, 147, 154, 155, 156, 157, 185, 197, 198, 200, 201], "copyright": 2, "fortun": 2, "find": [2, 3, 5, 6, 27, 38, 54, 147, 153, 155, 156, 157, 159, 185], "small": [2, 5, 10, 36, 37, 38, 147, 154, 156, 157, 159, 164, 168, 174, 186], "request": [2, 153, 156, 157], "master": [2, 3, 27, 30, 32, 38, 64], "repositori": [2, 4], "built": [2, 36], "machin": 2, "cloud": 2, "linux": 2, "distribut": [2, 5, 6, 7, 10, 11, 21, 27, 29, 33, 34, 37, 38, 45, 51, 52, 109, 117, 147, 180], "nativ": [2, 3, 156, 157], "support": [2, 5, 6, 27, 33, 36, 37, 38, 141, 187, 196], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 170, 182, 187, 192], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 159, 169], "default": [2, 3, 5, 6, 9, 10, 11, 21, 25, 27, 30, 33, 35, 36, 37, 38, 47, 50, 52, 53, 57, 85, 99, 100, 121, 123, 125, 126, 128, 134, 135, 148, 155, 156, 157, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "virtual": 2, "first": [2, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 71, 125, 147, 148, 153, 156, 157, 159, 185, 186, 194, 195, 197, 198, 200, 201], "docker": 2, "necessari": [2, 3, 5, 6, 36], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 159], "buildenv": 2, "below": [2, 3, 5, 6, 33, 36, 37, 170, 180, 186], "imag": 2, "hub": 2, "basic": [2, 6, 27, 36, 38, 116, 153, 159], "requir": [2, 5, 6, 33, 34, 36, 37, 147, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "itself": [2, 34, 36, 147, 185], "registri": 2, "actual": [2, 5, 36], "top": [2, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 37, 38], "result": [2, 3, 5, 6, 10, 27, 31, 36, 37, 38, 39, 136, 154, 155, 156, 157, 159, 184], "well": [2, 5, 6, 29, 34, 35, 36, 37, 38, 147, 149], "more": [2, 3, 5, 10, 33, 34, 36, 37, 38, 147, 154, 155, 156, 157, 159, 187, 196], "workflow": [2, 34, 38, 147, 158, 160], "onli": [2, 3, 6, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 31, 33, 36, 37, 38, 54, 64, 67, 123, 125, 129, 147, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "trigger": 2, "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 159], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 186], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 159, 162, 164, 168, 174, 186, 187, 196], "box": [2, 5, 11, 14, 22, 33, 36, 38, 175, 176], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157], "date": 2, "updat": [2, 3, 6, 10, 26, 27, 29, 30, 33, 34, 38, 58, 75, 76, 77, 78, 79, 91, 92, 93, 94, 95, 96, 97, 98, 107, 125, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 153, 156, 157, 164, 168, 174, 186, 187, 204], "type": [2, 3, 5, 6, 9, 10, 11, 21, 24, 25, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 134, 135, 147, 148, 156, 157, 165, 169, 174, 176, 181, 185, 188], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 159], "far": [2, 5, 147, 153, 170], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 162, 164, 168, 174, 186], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 161, 162, 164, 168, 174, 186], "2": [2, 3, 5, 7, 10, 11, 20, 27, 36, 37, 38, 52, 121, 123, 125, 126, 128, 133, 147, 151, 152, 153, 154, 155, 156, 157, 162, 164, 165, 168, 174, 184, 186, 188], "superdori": 2, "administr": 2, "mpi": [2, 5], "p": [2, 3, 4, 5, 6, 7, 10, 27, 36, 38, 65, 91, 94, 147, 154, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "birthplac": 2, "superuzma": 2, "superkurt": 2, "occas": 2, "kurt": 2, "kremer": [2, 7, 27, 38, 91, 116], "60th": 2, "birthdai": 2, "5": [2, 3, 5, 7, 10, 36, 38, 154, 155, 156, 157, 162, 164, 168, 169, 170, 171, 172, 174, 180, 181, 186, 187, 188, 196], "supervictor": 2, "victor": 2, "r\u00fchle": [2, 7], "one": [2, 3, 4, 5, 6, 10, 19, 27, 33, 36, 37, 38, 54, 86, 93, 139, 147, 154, 156, 157], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 154, 155, 156, 157, 170], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147], "grandmoth": 2, "start": [2, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 32, 37, 38, 64, 147, 153, 155, 156, 157, 170, 194, 195, 197, 198, 200, 201], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 160, 164, 168, 174, 186, 188], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 159], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153], "now": [2, 5, 6, 36, 37, 149, 154, 155, 156, 157], "effort": 2, "realli": 2, "enforc": [2, 10, 27, 38, 109], "practic": [2, 10, 36, 38, 147, 154], "practices1": 2, "practices2": 2, "few": [2, 10, 27, 36, 38, 81, 153], "goe": 2, "filenam": [2, 10, 38, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 196, 204], "written": [2, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 155, 156, 157, 168, 173, 174, 176, 186], "lowercas": [2, 36], "same": [2, 4, 5, 6, 10, 27, 33, 36, 37, 38, 125, 147, 168, 184, 186], "work": [2, 3, 5, 6, 8, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 47, 54, 129, 147, 153, 154, 155, 157], "rel": [2, 7, 10, 26, 27, 32, 38, 63, 107, 114, 123, 146], "quotat": 2, "mark": [2, 27, 36, 37, 38, 54], "h": [2, 5, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 51, 52, 58, 64, 65, 67, 100, 121, 123, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 151, 152, 154, 155, 156, 157, 166, 172, 178, 186, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "anoth": [2, 3, 36, 37, 147], "modul": [2, 3, 34, 153], "want": [2, 5, 10, 33, 36, 38, 153, 154, 157, 159, 185, 187, 196], "anglular": 2, "bracket": 2, "One": [2, 3, 7, 10, 36, 38], "guard": 2, "templat": [2, 5, 10, 12, 27, 38, 70], "votca_votca": 2, "name_class": 2, "name_h": 2, "where": [2, 3, 5, 10, 20, 27, 28, 33, 35, 36, 37, 38, 113, 115, 147, 148, 153, 159, 162, 164, 168, 174, 184, 186], "replac": [2, 10, 27, 38, 51, 135, 159], "whichev": 2, "compon": [2, 5, 7, 10, 27, 38, 90, 91, 154, 162, 164, 168, 174, 186], "describ": [2, 4, 6, 27, 33, 34, 36, 37, 38, 65, 91, 94, 147, 148, 154, 155, 156, 157], "ifndef": 2, "endif": 2, "never": [2, 36, 159], "namespac": 2, "avoid": [2, 27, 36, 37, 38, 123], "If": [2, 3, 4, 5, 6, 10, 11, 13, 22, 25, 29, 32, 33, 36, 37, 38, 147, 153, 154, 155, 157, 159, 164, 168, 174, 186], "forward": [2, 159], "declar": 2, "unless": 2, "veri": [2, 6, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 36, 38, 151, 152, 154, 156, 157, 159, 194, 195, 197, 198, 200, 201, 202, 203], "long": [2, 4, 5, 10, 36, 38, 147], "obscur": 2, "underli": [2, 147, 159], "difficult": [2, 36], "discern": 2, "variabl": [2, 3, 10, 27, 34, 36, 38, 54, 126, 147, 154, 155, 156, 157, 160], "meant": 2, "normal": [2, 10, 25, 27, 33, 34, 35, 36, 38, 52, 147, 159, 162, 164, 168, 174, 186], "upper": [2, 10, 37, 38, 154, 188], "case": [2, 3, 4, 5, 6, 10, 27, 33, 34, 36, 38, 125, 147, 154, 157, 165], "order": [2, 3, 5, 6, 7, 27, 28, 33, 36, 37, 38, 39, 147, 156, 157, 164, 168, 174, 185, 186], "access": [2, 3], "modifi": [2, 5, 10, 16, 27, 33, 36, 37, 38, 58, 153, 154, 156, 157, 197, 198, 200, 201, 202, 203], "definit": [2, 5, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 35, 36, 37, 38, 147, 148, 156, 157, 168, 173, 174, 177, 178, 186, 194, 195], "protect": 2, "There": [2, 5, 27, 36, 38, 141, 153], "typedef": [2, 4], "method": [2, 4, 6, 7, 10, 27, 32, 34, 37, 38, 58, 59, 63, 93, 107, 109, 112, 114, 120, 125, 138, 140, 141, 142, 146, 149, 154, 157, 162, 164, 165, 168, 172, 174, 181, 184, 186], "place": [2, 27, 32, 38, 57, 156, 157], "sourc": [2, 5, 10, 27, 32, 34, 38, 54, 67, 153, 159], "inlin": [2, 157], "exce": 2, "singl": [2, 5, 27, 34, 36, 37, 38, 68, 76, 78, 79, 140, 147, 156, 157, 159, 160, 164, 168, 174, 186], "line": [2, 5, 6, 10, 27, 36, 37, 38, 54, 71, 130, 155, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "lower": [2, 3, 5, 10, 36, 38, 147, 154, 188], "_": [2, 36, 147], "begin": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 54, 147, 194, 195], "letter": [2, 147], "0": [2, 3, 4, 5, 7, 8, 10, 11, 14, 15, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 51, 52, 109, 115, 116, 124, 126, 129, 147, 154, 155, 156, 157, 162, 164, 165, 166, 168, 169, 172, 174, 175, 176, 180, 185, 186, 187, 188, 194, 195, 196, 197, 198, 200, 201], "must": [2, 5, 33, 35, 36, 37, 38, 147, 185, 186, 187, 196], "return": [2, 4, 27, 33, 38, 57, 157], "constant": [2, 10, 27, 36, 37, 38, 99, 124, 125, 147, 156, 157, 164, 168, 174, 181, 186], "refer": [2, 5, 10, 11, 14, 19, 27, 28, 31, 32, 33, 34, 35, 36, 37, 46, 70, 147, 150, 156, 157, 160, 186], "keep": [2, 4, 34, 162, 164, 168, 174, 186], "const": 2, "int": [2, 4, 27, 38, 54, 99, 116, 154, 157, 162, 164, 165, 168, 169, 170, 171, 174, 175, 176, 180, 185, 186, 188], "getid": 2, "void": 2, "setid": 2, "_id": 2, "remain": [2, 36, 147, 156, 157], "short": [2, 5, 6, 23, 36, 38, 147, 153, 154, 155, 156, 157, 164, 168, 174, 186, 197, 198, 200, 201, 202, 203], "than": [2, 3, 5, 10, 27, 34, 36, 37, 38, 50, 155, 164, 168, 174, 176, 186], "boolean": [2, 10, 38], "argument": [2, 5, 9, 27, 38, 47, 54, 55, 56, 57, 58, 68, 132, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "sparingli": 2, "sparringli": 2, "object": [2, 4, 7, 32, 34, 159], "copi": [2, 5, 6, 10, 27, 36, 38, 54, 67, 84, 156, 157], "doe": [2, 5, 6, 10, 27, 33, 35, 36, 38, 39, 52, 53, 134, 139, 147, 154], "perform": [2, 5, 8, 10, 15, 25, 27, 34, 36, 38, 123, 129, 144, 147, 154, 156, 157, 159, 162, 164, 165, 168, 174, 175, 186, 197, 198], "delet": [2, 3, 5, 36, 37, 153, 154, 156, 157], "later": [2, 5, 33, 35, 37, 38, 154], "unique_ptr": 2, "call": [2, 3, 5, 6, 9, 10, 15, 23, 25, 27, 29, 36, 37, 38, 54, 115, 116, 153, 159], "yourself": 2, "multipl": [2, 5, 10, 27, 28, 33, 38, 54, 147, 154, 156, 157, 158, 159, 162, 164, 168, 174, 176, 186, 197, 198, 200, 201, 202, 203], "last": [2, 5, 6, 10, 21, 27, 36, 37, 38, 54, 100, 156, 157], "aliv": 2, "shared_ptr": 2, "ownership": 2, "visit": 2, "raw": 2, "better": [2, 5, 36], "ever": 2, "explicitli": [2, 5, 10, 38, 159, 186], "did": [2, 33, 156, 157], "someth": [2, 27, 38, 54, 153, 156, 157], "wrong": [2, 33], "out": [2, 5, 6, 11, 12, 16, 18, 19, 21, 25, 26, 27, 29, 31, 33, 36, 37, 38, 42, 49, 51, 52, 54, 64, 67, 68, 71, 100, 123, 125, 128, 129, 134, 135, 136, 139, 154, 155, 156, 157, 176, 194, 195], "clear": [2, 4, 6, 11, 22, 29, 33, 38, 148], "duplic": [2, 27, 38, 54], "vector3d": 2, "readabl": 2, "import": [2, 3, 5, 33, 34, 37, 147, 154, 155, 156, 157, 185], "eleg": 2, "leav": 2, "especi": [2, 5], "try": [2, 6, 36, 159], "pass": [2, 157], "them": [2, 3, 5, 6, 33, 36, 153, 154, 156, 157, 159, 167], "around": [2, 3, 36], "prefer": [2, 5, 185], "futur": [2, 16, 37, 38], "need": [2, 3, 4, 5, 6, 8, 10, 12, 16, 26, 27, 28, 34, 36, 37, 38, 55, 105, 106, 117, 147, 153, 154, 155, 156, 157, 159, 164, 168, 174, 186], "clutter": 2, "codebas": 2, "unus": 2, "votca_language_guid": [2, 153], "src": [2, 27, 38, 67, 123, 129, 159], "libtool": 2, "libcsg": 2, "boost": 2, "framework": [2, 6, 7, 9, 10, 33, 34, 36, 38], "link": [2, 5, 6, 33, 147, 159], "outlin": [2, 6, 36], "vec": [2, 147], "been": [2, 3, 4, 5, 6, 36, 147, 154, 155, 156, 157], "done": [2, 5, 11, 13, 22, 27, 29, 33, 34, 36, 37, 38, 54, 147, 154, 156, 157, 159], "test_vec": 2, "cc": [2, 159], "foreach": 2, "cmakelist": 2, "txt": [2, 3, 5, 36, 151, 152], "And": 2, "content": [2, 6, 9, 27, 33, 36, 38, 54, 153], "boost_test_main": 2, "boost_test_modul": 2, "vec_test": 2, "unit_test": 2, "hpp": 2, "except": [2, 36, 153, 156, 157], "std": [2, 4, 155], "boost_auto_test_suit": 2, "boost_auto_test_cas": 2, "test1": 2, "vecv": 2, "boost_check_equ": 2, "test2": 2, "boost_auto_test_suite_end": 2, "syntax": [2, 35, 38], "info": [2, 3, 6, 10, 38], "macro": 2, "involv": [2, 33, 36, 147], "command": [2, 3, 5, 6, 10, 27, 33, 36, 37, 38, 54, 57, 126, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "ensur": [2, 3, 36, 37, 147], "cmake3": 2, "help": [2, 3, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 151, 152, 154, 156, 157, 160, 187, 191, 192, 194, 196, 197, 199, 200, 202, 204], "googl": [2, 153], "fomat": 2, "omit": [2, 5], "displai": [2, 8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 33, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "By": [2, 36, 147], "tab": [2, 27, 30, 36, 38, 102, 126, 134], "indent": 2, "insert": 2, "t": [2, 5, 7, 10, 25, 27, 36, 37, 38, 52, 57, 67, 91, 115, 116, 128, 147, 154, 155, 156, 157, 166, 172, 187, 192, 194, 195, 197, 198, 200, 201, 202, 203], "python": [2, 5, 153, 154, 155, 156, 157, 159, 185], "py": [2, 5, 10, 30, 36, 47, 49, 58, 132], "abov": [2, 3, 5, 6, 33, 34, 36, 37, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "formatt": 2, "pre": [2, 5, 10, 27, 30, 38, 107, 119], "local": [2, 3, 6, 7, 10, 27, 36, 38, 54, 155, 156, 157, 164, 186], "git": [2, 3, 27, 38, 54], "subfold": [2, 5, 154, 155, 156, 157, 159], "hook": 2, "chmod": [2, 6], "777": [2, 7], "cp": [2, 6, 27, 38, 85], "execut": [2, 3, 5, 6, 9, 27, 36, 37, 38, 54, 154, 156, 157, 162, 164, 168, 171, 174, 186, 197, 198, 200, 201, 202, 203], "directori": [2, 3, 6, 10, 27, 36, 38, 54, 154, 157, 159], "stage": [2, 156, 157], "dure": [2, 5, 10, 33, 36, 38, 147, 155, 168, 174], "licens": [2, 6, 32], "It": [2, 5, 6, 27, 33, 34, 36, 37, 38, 47, 147, 153, 154, 159], "preferenti": 2, "ad": [2, 3, 6, 10, 27, 33, 36, 37, 38, 54, 153, 156, 157, 159, 162, 164, 168, 174, 186], "block": [2, 5, 10, 11, 22, 27, 29, 36, 38, 136, 147, 197, 198], "easili": [2, 156, 157], "debug": [2, 9, 13, 18, 27, 38, 64], "would": [2, 5, 10, 36, 37, 38, 147, 153], "stencil": 2, "descript": [2, 5, 10, 35, 36, 147, 148, 154, 156, 157, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 191], "brief": [2, 3, 5, 153], "summari": 2, "param": [2, 5, 10, 26, 38], "paramet": [2, 5, 6, 10, 26, 27, 28, 38, 55, 56, 57, 68, 70, 113, 144, 147, 155, 156, 157, 162, 164, 168, 174, 180, 186], "fulli": [2, 5, 6], "note": [2, 3, 6, 10, 27, 33, 34, 36, 38, 103, 104, 128, 147, 158], "merg": [2, 27, 30, 38, 67], "prepar": [2, 6, 25, 27, 30, 32, 33, 34, 38, 108, 109, 110, 111, 112, 114], "flavor": 2, "manag": [2, 3], "architectur": [2, 3], "quit": [2, 36], "vari": [2, 33], "failur": 2, "occur": [2, 3, 33], "approach": [2, 7, 32, 36, 147], "problem": [2, 5, 7, 33, 36, 147], "As": [2, 3, 4, 5, 6, 10, 33, 36, 38, 153, 156, 157], "fedora": 2, "dnf": [2, 3], "extend": [2, 10, 33, 36, 38], "pcc64le": 2, "assum": [2, 3, 25, 36, 37, 38, 147, 155], "process": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 38, 147, 194, 195, 197, 198, 200, 201], "qemu": 2, "user": [2, 3, 5, 6, 9, 10, 12, 16, 36, 38, 154, 155, 156, 157, 197, 198, 200, 201, 202, 203], "static": [2, 153, 156, 157], "util": [2, 6, 36], "usermod": 2, "mock": 2, "usernam": 2, "r": [2, 5, 7, 11, 17, 20, 27, 33, 36, 38, 66, 115, 116, 128, 147, 157, 172, 187, 197, 198, 199], "epel": [2, 3], "7": [2, 7, 27, 38, 116, 154, 155, 156, 157, 162, 164, 168, 174, 186], "ppc64le": 2, "forcearch": 2, "init": [2, 5, 6, 34], "wget": 2, "githubusercont": 2, "copr": 2, "spec": [2, 10, 38], "spectool": 2, "rpmbuild": 2, "d": [2, 3, 7, 27, 33, 36, 37, 38, 65, 91, 94, 123, 154, 156, 157, 197, 198, 200, 201, 202, 203], "_sourcedir": 2, "pwd": [2, 10, 38], "_srcrpmdir": 2, "b": [2, 3, 5, 7, 10, 27, 33, 34, 36, 37, 38, 54, 125, 129, 147, 156, 157, 162, 169, 174, 194, 195], "clean": [2, 3, 5, 18, 27, 30, 36, 38, 42, 48, 54, 64, 99, 103, 104, 121, 124, 126, 153], "rpm": 2, "setup": [2, 3, 36, 156, 157], "enviro": [2, 154, 155, 156, 157], "crash": [2, 27, 36, 38, 52], "interven": 2, "shell": [2, 5, 7, 27, 36, 38, 123, 147, 159, 185], "text": [2, 10, 33, 34, 36, 38, 147, 153], "editor": 2, "befor": [2, 3, 5, 6, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 36, 38, 147, 156, 157], "vim": 2, "procedur": [2, 5, 6, 7, 34, 36, 37, 147], "difer": 2, "aarch64": 2, "armv7hl": 2, "o": [2, 7, 27, 33, 37, 38, 121, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "architecur": 2, "28": [2, 7, 27, 38, 116, 155, 156, 157], "27": [2, 36, 156, 157], "combin": [2, 5, 27, 30, 33, 34, 35, 38, 123, 159, 186, 187, 196], "final": [2, 5, 6, 33, 36, 37, 153, 154, 155, 156, 157, 185], "simpli": [2, 33, 36, 37, 153], "x86_64": [2, 3], "frocearch": 2, "drop": [2, 168, 184], "full": [3, 6, 10, 27, 33, 36, 38, 54, 136, 155, 156, 157, 164, 168, 174, 186], "prefix": [3, 5, 156, 157], "TO": 3, "v2023": 3, "rc": [3, 5, 151, 152, 154, 155, 156, 157], "clone": 3, "github": [3, 5, 154, 155, 156, 157], "builddir": [3, 153, 159], "dbuild_xtp": 3, "ON": [3, 38, 159], "dcmake_install_prefix": 3, "number": [3, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 35, 36, 37, 38, 52, 54, 99, 113, 121, 123, 125, 128, 147, 148, 154, 155, 156, 157, 159, 164, 168, 169, 174, 175, 176, 180, 184, 186, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "older": 3, "dbuild_own_gromac": 3, "dbuild_own_libint": 3, "libint": [3, 159], "On": [3, 147, 153], "20": [3, 7, 154, 155, 156, 157, 162, 164, 168, 174, 186], "10": [3, 5, 7, 10, 27, 36, 38, 52, 65, 94, 154, 155, 156, 157, 164, 168, 174, 175, 186], "get": [3, 5, 10, 27, 36, 38, 54, 55, 56, 57, 147, 153], "libecpint": [3, 159], "download": 3, "correctli": [3, 33], "might": [3, 5, 6, 10, 33, 36, 37, 38, 147], "still": [3, 6, 16, 36, 37, 38], "statu": [3, 156, 157], "upon": 3, "configur": [3, 5, 6, 10, 19, 33, 38, 147, 153, 185], "locat": [3, 6, 159], "miss": [3, 27, 38, 136, 153], "often": [3, 5, 34, 36, 147, 162, 164, 168, 171, 174, 186], "share": [3, 5, 6, 9, 38, 153, 159, 185], "load": [3, 7, 33, 36, 154, 156, 157, 159], "libgromac": 3, "libhdf5": 3, "produc": [3, 6, 21, 23, 25, 36, 38, 147, 159], "usual": [3, 36], "suggest": [3, 36], "particular": [3, 6, 33, 34, 35, 36, 38, 147], "extra": [3, 10, 27, 38, 54, 126], "specifi": [3, 6, 9, 10, 18, 23, 25, 26, 27, 29, 33, 35, 36, 37, 38, 64, 81, 147, 154, 155, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196], "path": [3, 6, 9, 10, 23, 27, 38, 54, 154, 155, 156, 157, 162, 164, 168, 174, 186, 187, 192], "rerun": [3, 5, 33, 153], "relev": [3, 5, 10, 36, 38], "dgromacs_include_dir": 3, "home": 3, "dgromacs_librari": 3, "lib": [3, 154, 155], "dgmx_install_legacy_api": 3, "Be": 3, "care": [3, 33, 36], "exactli": 3, "add": [3, 5, 6, 10, 27, 30, 31, 36, 38, 39, 40, 54, 75, 90, 128, 137, 153, 156, 159], "lh": 3, "lah": 3, "explan": [3, 37], "man": [3, 6], "initi": [3, 5, 6, 10, 27, 36, 38, 49, 60, 61, 62, 63, 69, 111, 147, 154, 155, 156, 157, 162, 164, 168, 174, 186], "ld_library_path": 3, "export": [3, 185], "anaconda": 3, "time": [3, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 38, 54, 64, 147, 148, 155, 156, 157, 176, 194, 195], "afterward": [3, 5, 33, 36, 154, 159], "autom": 3, "login": 3, "profil": [3, 11, 38, 175], "bashrc": 3, "altern": [3, 6, 34], "rememb": 3, "came": 3, "enabl": [3, 9, 18, 27, 33, 36, 38, 54, 64, 156, 157, 159, 166], "cmake_install_rpath_use_link_path": 3, "rpath": 3, "tweak": 3, "enable_rpath_inject": 3, "install_csgapp": 3, "applic": [3, 5, 7, 32, 34, 36, 38, 147, 153, 159], "off": [3, 10, 25, 27, 36, 38, 89, 132, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "build_xtp": 3, "cmake_install_prefix": 3, "usr": [3, 10, 38, 154, 155], "bin": [3, 10, 14, 20, 21, 34, 36, 38, 154, 155, 156, 157, 166, 172], "build_test": 3, "test": [3, 5, 6, 26, 38, 147, 153, 159, 185], "cmake_disable_find_package_": 3, "name": [3, 4, 5, 6, 10, 33, 35, 36, 37, 148, 154, 155, 156, 157, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 191], "cmake_disable_find_package_hdf5": 3, "hdf5": [3, 155, 156, 157, 159, 197, 198, 200, 201], "reli": 3, "gain": 3, "backend": 3, "detect": [3, 7], "recommend": [3, 36, 175, 176], "clang": 3, "ipcx": 3, "oneapi": 3, "basekit": 3, "No": [3, 156, 157], "special": [3, 4, 7, 8, 10, 27, 36, 37, 38, 134, 147], "suppli": [3, 33, 159], "march": 3, "inject": [3, 155, 175, 176], "heterogen": 3, "cluster": [3, 156, 157, 186], "caus": [3, 36], "overrid": 3, "dcmake_cxx_flag": 3, "mtune": 3, "probabl": [3, 34, 36, 147, 153], "node": [3, 23, 38, 155], "rough": [3, 36], "estim": [3, 5, 36, 156, 157], "runtim": [3, 155, 176], "30": [3, 156, 157], "shorter": 3, "reduc": [3, 5], "50": [3, 5, 10, 38, 156, 157, 164, 168, 174, 186], "rather": [3, 4, 34], "about": [3, 5, 6, 33, 38, 148, 149, 153, 155, 158, 159], "envion": 3, "how": [3, 5, 6, 38, 147, 148, 153, 154, 156, 157, 162, 164, 168, 170, 171, 174, 186], "idepend": 3, "affect": [3, 36], "vendor": 3, "lock": 3, "document": [3, 5, 6, 154], "zen": 3, "advis": [3, 6, 36], "nvidia": 3, "gpu": [3, 159, 171], "offload": 3, "duse_cuda": [3, 159], "Or": [3, 185], "yum": 3, "zypper": 3, "suseconnect": 3, "packagehub": 3, "12": [3, 7, 10, 27, 33, 36, 38, 66, 90, 156, 157, 164, 168, 174, 186], "apt": 3, "emerg": 3, "capabl": [3, 5, 34], "env": [3, 154, 155, 156, 157], "sh": [3, 5, 6, 30, 64, 81, 83, 121, 126], "latest": [3, 6], "through": [3, 6], "bash": [3, 34, 149, 154, 155, 156, 157], "v2021": 3, "binari": [3, 5, 10, 36, 38], "pkg": 3, "rebuilt": [3, 164, 168, 174, 186], "slow": 3, "cd": 3, "port": 3, "scienc": 3, "multitud": 3, "forgotten": 3, "cmakecach": 3, "unfortun": 3, "abi": 3, "incomp": 3, "between": [3, 4, 5, 6, 7, 20, 27, 33, 36, 38, 72, 74, 130, 147, 154, 155, 156, 157, 174, 176, 188], "due": [3, 5, 36, 147], "click": 3, "happen": [3, 5, 33], "wl": 3, "cmake_exe_linker_flag": 3, "string": [3, 4, 27, 38, 68, 159, 182, 187, 199], "fix": [3, 5, 10, 36, 38], "establish": [4, 147], "past": [4, 27, 36, 38, 81], "difficulti": 4, "translat": [4, 147], "becaus": [4, 36], "attribut": [4, 38, 148], "program": [4, 6, 10, 11, 13, 21, 22, 23, 27, 29, 33, 34, 37, 55, 56, 61, 63, 106, 118, 146, 150, 160], "develop": [4, 5, 6, 149, 153, 159], "bead": [4, 5, 10, 11, 28, 33, 34, 35, 36, 38, 147, 148], "had": [4, 156, 157], "ill": [4, 5, 10, 38], "uniqu": [4, 10, 38], "guarante": [4, 5, 147], "c5": 4, "arbitrari": [4, 10, 38], "5th": 4, "carbon": [4, 34, 185], "wherea": [4, 147], "indic": [4, 5, 6, 33, 36, 147, 162, 164, 165, 168, 174, 184, 186], "getbeadtyp": 4, "getresiduetyp": 4, "getbeadid": 4, "getmoleculeid": 4, "tri": [4, 10, 38, 153], "across": 4, "extern": [4, 27, 36, 38, 43, 44, 57, 87, 119, 126, 156, 157, 164, 176], "pars": [4, 10, 23, 36, 38, 151, 152, 156, 164, 168, 174, 186], "angstrom": [4, 10, 38], "gro": [4, 5, 6, 10, 19, 33, 38, 156], "nm": [4, 5, 10, 33, 36, 38, 154, 155, 156, 157, 188], "convert": [4, 5, 6, 10, 12, 19, 27, 33, 36, 37, 38, 54, 101, 102, 103, 104, 105, 106, 134, 135, 159, 162, 164, 168, 174, 179, 182, 183, 186, 187, 199], "length": [4, 10, 11, 22, 29, 36, 37, 38, 147, 154, 156, 157], "energi": [4, 5, 7, 10, 34, 38, 147, 158, 159, 162, 164, 165, 166, 167, 168, 174, 175, 176, 180, 185, 186, 188], "kj": [4, 5, 10, 38], "mol": [4, 5, 10, 24, 33, 38], "bohr": [4, 154, 156, 157], "hartre": [4, 154, 156, 157], "arrai": [4, 10, 36, 38, 157], "apart": [4, 28, 34, 38], "integ": [4, 27, 38, 54, 175, 176], "unsign": 4, "cast": 4, "sinc": [5, 33, 35, 36, 38, 147, 153], "finish": [5, 27, 36, 38, 55, 56, 57, 155, 156, 157], "longer": [5, 36], "afternoon": 5, "instruct": [5, 153, 154, 155, 156, 157], "data": [5, 6, 27, 29, 33, 38, 121, 149, 154, 155, 156, 157, 164, 171, 174, 185], "familiar": 5, "spce": [5, 36], "four": [5, 156, 157], "conf": [5, 10, 19, 38, 156], "store": [5, 10, 21, 25, 33, 36, 37, 38, 153, 154, 156, 157, 159, 174, 184], "view": [5, 153, 154, 156, 157], "vmd": [5, 33], "grompp": [5, 10, 33, 36, 38], "mdp": [5, 6, 10, 27, 36, 38, 57], "step": [5, 6, 10, 11, 21, 25, 27, 33, 36, 37, 38, 48, 54, 60, 62, 63, 65, 66, 80, 81, 103, 109, 115, 116, 124, 126, 146, 147, 154, 155, 156, 157, 159, 164, 168, 174, 175, 176, 186], "topol": [5, 10, 19, 33, 36, 37, 38, 156], "forcefield": 5, "itp": [5, 16, 38], "field": [5, 6, 7, 10, 12, 19, 27, 37, 38, 65, 94, 147, 154, 155, 162, 164, 168, 174, 176, 186], "nstep": [5, 27, 38, 57], "nstxout": 5, "output": [5, 6, 10, 11, 12, 14, 16, 19, 20, 21, 22, 23, 25, 26, 27, 29, 31, 33, 37, 38, 71, 99, 103, 104, 117, 121, 123, 126, 132, 137, 151, 152, 153, 155, 156, 157, 161, 162, 169, 170, 174, 176, 177, 178, 180, 182, 184, 185, 187, 188, 190, 196], "frequenc": [5, 155], "traj": [5, 10, 19, 33, 36, 38, 157, 185], "trr": [5, 19, 33, 36, 38], "nstfout": 5, "compress": [5, 10, 27, 30, 38, 82], "xtc": [5, 10, 19, 33, 36, 38], "nstlog": 5, "log": [5, 9, 10, 27, 36, 38, 52, 54, 57, 154, 162, 164, 172, 177, 180], "nstenergi": 5, "ener": 5, "edr": 5, "thermodynam": [5, 7, 36], "tpr": [5, 6, 10, 12, 19, 33, 36, 37, 38, 156], "gmx": 5, "Then": [5, 36, 147, 159], "integr": [5, 7, 10, 27, 30, 34, 37, 38, 42, 58, 91, 116, 128, 156, 157, 159, 164, 165, 168, 174, 184, 186], "mdrun": [5, 6, 10, 38], "v": [5, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 67, 147, 151, 152, 154, 155, 156, 157, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "verbos": [5, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "dl_poli": 5, "hoomd": [5, 10, 30, 38], "blue": [5, 10, 30, 38], "interfac": [5, 34, 149, 158, 160], "bit": [5, 156, 159], "mean": [5, 6, 10, 33, 34, 36, 38, 147, 154, 155, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "crazi": 5, "warn": [5, 6, 36, 37, 156], "less": [5, 36, 147], "sens": [5, 27, 38, 125], "let": [5, 154, 155, 156, 157], "ibi_espressopp": 5, "ibi_lammp": 5, "ibi_espresso": [5, 10, 38], "ibi_dlpoli": 5, "ibi_hoomd": 5, "pretti": 5, "pdb": [5, 33, 156, 157, 178, 186], "okai": 5, "too": [5, 10, 38, 147], "csg_invers": [5, 6, 10, 18, 33, 36], "whole": [5, 27, 35, 36, 38, 100, 147], "condit": [5, 25, 38, 147, 158, 168, 176, 184], "center": [5, 14, 20, 21, 22, 28, 33, 36, 38, 147, 156, 157], "mass": [5, 11, 21, 33, 38, 147, 148], "csg_map": [5, 6, 19, 33, 36], "adjust": [5, 6, 27, 30, 36, 38, 51, 147], "correspond": [5, 6, 10, 34, 36, 37, 38, 147, 153, 156, 157, 162, 164, 168, 174, 186], "confout": [5, 10, 38], "charg": [5, 33, 38, 148, 149, 155, 156, 157, 158, 162, 164, 167, 168, 169, 173, 174, 177, 181, 184, 185, 186, 200, 201, 202, 203], "limit": [5, 10, 27, 36, 38, 50, 147, 153], "decreas": 5, "valu": [5, 10, 21, 23, 25, 27, 33, 35, 36, 37, 38, 39, 51, 52, 67, 68, 100, 113, 124, 125, 127, 129, 135, 147, 148, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196, 197, 198, 200, 201, 202, 203], "5000": [5, 156], "10000": [5, 27, 38, 125, 155, 157, 162, 164, 168, 174, 186, 188], "100": [5, 10, 14, 38, 155, 156, 157, 162, 164, 168, 174, 176, 180, 186, 188], "gromos43a1": 5, "ff": 5, "save": [5, 27, 33, 36, 38, 45, 81, 83, 147, 156, 157, 159, 197, 198, 200, 201], "traj_cg": 5, "conf_cg": 5, "site": [5, 10, 36, 38, 147, 153, 154, 158, 166, 167, 175, 176, 177, 190], "model": [5, 7, 27, 33, 34, 36, 38, 91, 147], "rigid": 5, "previou": [5, 36, 154, 155, 156, 157, 162, 164, 168, 174, 186], "chosen": [5, 21, 34, 36, 38, 147, 175, 176], "radial": [5, 7, 11, 14, 28, 33, 34, 36, 38, 147], "obtain": [5, 36, 37, 147], "atomisitc": 5, "ruehl": [5, 7, 32, 34, 36, 147], "2009": [5, 7, 27, 32, 34, 36, 38, 116, 147, 157], "extract": [5, 33, 36, 187, 192], "total": [5, 27, 33, 36, 38, 113, 147, 156, 157], "kinet": [5, 175, 176], "pressur": [5, 6, 10, 27, 30, 38, 43, 44, 73, 95, 115, 116, 147], "extract_energi": 5, "equi": 5, "frame": [5, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 38, 54, 57, 155, 156, 157, 194, 195, 197, 198, 200, 201], "unit": [5, 10, 33, 34, 36, 37, 38, 154, 155, 157, 164, 168, 174, 186], "onc": [5, 33, 36, 147, 153, 154, 155, 156, 157], "again": [5, 36, 154, 159], "check": [5, 6, 10, 26, 27, 30, 32, 34, 36, 37, 38, 47, 54, 55, 56, 57, 113, 123, 147, 154, 158, 159, 178], "list": [5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 23, 27, 28, 29, 33, 35, 37, 38, 54, 147, 153, 154, 155, 156, 157, 159, 173, 174, 186, 187, 196, 197, 198, 200, 201, 202, 203], "those": [5, 10, 33, 34, 35, 36, 37, 38, 147, 161], "csg_dump": [5, 13, 33], "csg_stat": [5, 6, 10, 27, 29, 33, 36, 45, 46, 52, 59], "trj": [5, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 38], "nt": [5, 20, 22, 26, 29, 38], "denot": [5, 147], "thread": [5, 10, 20, 22, 26, 29, 38, 154, 155, 156, 157, 197, 198, 200, 201, 202, 203], "compar": [5, 7, 27, 30, 33, 38, 47, 57, 123, 145, 147, 154, 163, 186], "dist": [5, 10, 27, 29, 30, 33, 36, 38, 45, 51, 52, 81, 83, 121], "tgt": [5, 10, 36, 38, 147], "switch": [5, 27, 36, 38, 133, 147, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "equilibr": [5, 10, 38, 175, 176], "equi_tim": [5, 10, 36, 38], "At": [5, 34, 36, 37], "current": [5, 18, 27, 32, 33, 34, 36, 37, 38, 54, 64, 73, 120, 147, 154, 155, 157], "pot": [5, 10, 26, 27, 36, 37, 38, 52, 68, 71, 88, 89, 109, 135], "cur": [5, 10, 26, 27, 36, 38, 81, 129], "sever": [5, 33, 34, 35, 38, 147], "step_xxx": 5, "notic": 5, "significantli": [5, 36], "high": [5, 27, 34, 36, 38, 101, 102, 104, 147], "simpl": [5, 8, 10, 20, 27, 30, 34, 38, 54, 115, 147], "therefor": [5, 36, 37, 147], "proved": 5, "converg": [5, 10, 27, 30, 36, 38, 50, 80, 83, 147, 156, 157, 162, 164, 168, 174, 175, 176, 180, 186], "faster": [5, 10, 38], "statist": [5, 7, 10, 27, 33, 38, 59, 147, 155, 156, 157, 171], "sampl": [5, 6, 10, 34, 36, 38, 147], "larger": [5, 36, 147, 155, 164, 168, 174, 176, 186, 187, 196], "cubic": [5, 10, 14, 25, 36, 38, 147], "spline": [5, 10, 36, 37, 38, 147], "form": [5, 6, 10, 27, 33, 35, 36, 37, 38, 126, 147, 154, 156], "guess": [5, 10, 27, 36, 38, 58, 147, 156, 157, 162, 164, 168, 174, 186], "knot": [5, 10, 36, 38], "tabl": [5, 6, 9, 10, 21, 25, 26, 27, 30, 35, 36, 38, 39, 40, 54, 67, 100, 109, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 143, 144, 148, 153, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "comput": [5, 7, 10, 26, 33, 38, 147, 154, 155, 158, 162, 164, 166, 172, 185, 186], "mashayakrel": [5, 7, 32], "deriv": [5, 7, 10, 25, 27, 34, 36, 37, 38, 91, 147, 159, 168, 184], "basi": [5, 36, 37, 154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "choos": [5, 25, 27, 36, 38, 52, 159], "force_match": 5, "fmatch": [5, 10, 36, 38], "simultan": 5, "frames_per_block": [5, 10, 36, 38], "l": [5, 7, 9, 11, 36, 38, 147, 154, 155, 156, 157, 187, 196, 197, 198, 200, 201, 202, 203], "solver": [5, 156, 157, 159, 164, 168, 174, 186], "constrainedl": [5, 10, 36, 38], "constrain": [5, 10, 36, 38, 147, 154, 156, 157], "rang": [5, 6, 10, 33, 36, 37, 38, 147, 148, 154, 156, 157, 164, 168, 174, 186, 187, 196], "min": [5, 10, 11, 21, 25, 27, 33, 36, 37, 38, 52, 65, 66, 115, 116, 124, 126, 147, 154, 155, 164, 168, 174, 186], "max": [5, 10, 21, 25, 27, 32, 33, 36, 37, 38, 57, 65, 66, 115, 116, 124, 126, 135, 154, 155, 156, 157, 162, 164, 168, 174, 186], "intern": [5, 6, 10, 25, 27, 37, 38, 54, 159], "out_step": [5, 10, 36, 38], "csg_fmatch": [5, 10, 15, 33, 36], "csg_call": [5, 6, 9, 27, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146], "linearop": [5, 27, 30, 36, 37, 38, 128, 129], "grid": [5, 10, 20, 21, 25, 27, 33, 36, 37, 38, 117, 124, 126, 147, 154, 156, 157, 159, 161, 162, 164, 168, 170, 174, 184, 186], "blocksiz": 5, "table_cg_cg": 5, "xvg": [5, 10, 27, 30, 36, 37, 38, 134, 135], "ia": [5, 9, 36, 37, 38], "convert_potenti": [5, 6, 27, 30, 36, 37, 38, 101, 102, 103, 104, 105, 106, 134, 135], "unsampl": [5, 10, 38, 147], "region": [5, 10, 27, 36, 38, 92, 125, 147, 156, 157, 162, 164, 168, 174, 180, 184, 186, 187, 196, 199], "distanc": [5, 10, 14, 20, 28, 33, 36, 38, 147, 155], "smaller": [5, 10, 27, 37, 38, 51, 176], "extrapol": [5, 10, 27, 30, 33, 38, 92, 99, 117, 125, 141, 147], "index": [5, 10, 36, 38, 147, 153, 156, 157, 165, 186, 187, 199], "ndx": [5, 10, 36, 38], "ones": [5, 10, 37, 38, 147, 153], "timestep": 5, "explain": [5, 154, 159], "don": [5, 10, 27, 37, 38, 67], "lead": [5, 36], "pair": [5, 10, 27, 33, 34, 35, 36, 38, 76, 78, 79, 140, 147, 148, 158, 166, 168, 173, 174, 181, 184], "reproduc": [5, 36, 147], "cannot": [5, 34], "two": [5, 6, 27, 33, 34, 36, 37, 38, 39, 54, 67, 123, 139, 147, 153, 157, 159, 162, 168, 169, 174, 181, 184], "analyt": [5, 34, 36, 147], "3body_sw": [5, 36], "threebodi": [5, 33, 36], "stilling": [5, 7, 33], "weber": [5, 7, 33], "tabul": [5, 6, 10, 33, 34, 37, 38, 147], "angular": [5, 33, 36, 147], "multipli": [5, 10, 27, 37, 38, 128, 143], "exponenti": [5, 10, 27, 36, 37, 38, 99, 125, 147], "decai": [5, 175], "term": [5, 27, 33, 34, 36, 38, 128, 147, 185], "prefactor": [5, 10, 27, 36, 38, 130, 147], "equat": [5, 7, 10, 27, 38, 58, 164, 168, 174, 186], "scherer_understanding_2018": [5, 7, 32, 147], "radian": [5, 10, 33, 36, 38], "cutoff": [5, 10, 20, 27, 28, 33, 36, 38, 134, 147, 156, 157, 181, 186], "gamma": [5, 36, 147], "steep": [5, 36, 147], "empir": 5, "37": [5, 33, 36, 156, 157], "08": [5, 36, 154, 155, 156, 157], "over": [5, 10, 27, 36, 37, 38, 125, 147, 162, 164, 168, 174, 186], "smooth": [5, 9, 10, 27, 30, 36, 38, 89, 97, 98, 131, 132, 147, 164, 168, 174, 175, 186], "zero": [5, 10, 11, 21, 27, 36, 37, 38, 124, 128, 133, 134, 186], "switch_bord": [5, 27, 30, 38, 133], "force_switch": 5, "ot": 5, "direct": [5, 6, 36, 37, 147, 155, 156, 157, 170], "numer": [5, 7, 36, 147, 154, 156, 157, 159, 164, 168, 174, 184, 186], "attract": [5, 36], "compens": 5, "neglig": 5, "accord": [5, 27, 34, 36, 38, 54, 120, 156, 157], "pair_styl": [5, 36], "convert_t": 5, "entri": [5, 27, 35, 36, 38, 67, 123, 129, 154, 156], "001": [5, 27, 38, 52, 156, 157, 164, 168, 174, 186], "ang": 5, "scale": [5, 7, 10, 11, 27, 30, 31, 38, 96, 103, 104, 115, 116, 123, 130, 147, 156, 180], "kcal": [5, 10, 38], "y_scale": [5, 10, 36, 38], "avg_point": [5, 36], "smoother": 5, "angl": [5, 6, 10, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 103, 104, 135, 147, 148], "shift": [5, 21, 27, 30, 36, 37, 38, 88, 100, 103, 104, 134, 156, 157, 188], "input_angular": 5, "table_cg_cg_cg": 5, "impli": [5, 147], "convers": [5, 36, 37], "radiant": 5, "degre": [5, 27, 34, 38, 103, 104, 156, 157], "prevent": 5, "1000": [5, 154, 155, 156, 157], "like": [5, 6, 10, 27, 33, 36, 38, 52, 93, 116, 147, 153, 154, 155, 156, 157, 159, 187, 199], "ml": 5, "3body_refer": 5, "hybrid": [5, 7, 19, 32, 38, 156, 157], "overlai": 5, "1200": 5, "pair_coeff": 5, "keyword": [5, 6, 36, 38, 162, 164, 168, 174, 185, 186], "style": 5, "1001": [5, 156, 157, 164, 168, 174, 186], "manybodi": [5, 36], "stabl": [5, 147], "releas": [5, 6], "23rd": 5, "june": 5, "2022": [5, 7], "recent": [5, 33, 147], "pair_sw_angle_t": [5, 36], "cpp": 5, "header": [5, 10, 27, 38, 134, 159], "gitlab": 5, "mpcdf": 5, "mpg": 5, "de": [5, 7, 27, 38, 91], "lmp": [5, 10, 38], "mpirun": [5, 6, 10, 38], "np": [5, 6, 157], "n_proc": 5, "lmp_mpi": 5, "stand": [5, 27, 33, 36, 38, 83, 147], "processor": 5, "calculate_distribut": 5, "dump": [5, 10, 33, 38, 157], "mind": [5, 34], "beadtyp": [5, 38, 148], "true": [5, 10, 26, 33, 36, 38, 156, 157, 162, 163, 164, 165, 166, 168, 169, 174, 186], "cut": [5, 10, 25, 27, 33, 36, 38, 89, 132, 147], "either": [5, 10, 14, 19, 34, 36, 38, 147, 153, 154, 159, 187, 196], "type1": [5, 10, 33, 36, 38], "type2": [5, 10, 33, 36, 38], "type3": [5, 36], "agreement": 5, "realtim": 5, "learn": [5, 156, 157], "scheme": [5, 6, 10, 27, 35, 36, 38, 143, 147, 164, 168, 174, 186], "approxim": [5, 10, 34, 36, 38, 147, 156, 157, 159], "ideal": 5, "effect": [5, 6, 7, 153, 159, 162, 164, 168, 174, 186], "alkan": 5, "csg_boltzmann": [5, 8, 29, 33, 36], "run_boltzmann": 5, "ibi_al": 5, "simuat": 5, "3rd": [5, 36, 38], "do_potenti": [5, 10, 36, 38], "ibi_nonbond": 5, "table_b1": [5, 36], "table_a1": [5, 36], "lack": [5, 33], "becom": [5, 6, 36, 147], "appar": 5, "boltzmann_cmd": 5, "step_001": 5, "hexane_cg": 5, "essenti": [5, 36, 147], "correl": [5, 10, 20, 34, 38, 147, 155, 156, 157, 159, 162, 164, 166, 168, 174, 186], "shown": [5, 33, 34, 36, 37, 147], "ruhle2011hybrid": [5, 7, 32], "hybrid_force_match": 5, "plot": [5, 10, 27, 30, 36, 38, 87, 126, 147, 157, 158, 164, 168, 174, 186], "abl": [5, 33, 36, 153], "parametr": [5, 36, 147], "exclud": [5, 20, 29, 38, 147, 164, 168, 174, 186], "achiev": 5, "second": [5, 10, 36, 37, 38, 155, 156, 157, 165, 176], "topoli": 5, "furthermor": 5, "intramolecular": [5, 6, 10, 27, 29, 38, 45], "grommp": 5, "intergr": 5, "lj1": 5, "lj2": 5, "cross": [5, 10, 34, 36, 38, 147], "enough": [5, 10, 27, 36, 38, 113, 147], "solut": [5, 7, 10, 27, 36, 38, 65, 94, 147, 164, 168, 174, 186], "awai": 5, "real": [5, 147], "overcom": [5, 147], "defici": 5, "stabil": [5, 36, 147], "tikhonov": [5, 147], "common": [5, 27, 30, 33, 38, 54], "techniqu": [5, 34, 149, 164, 168, 174, 186], "pose": 5, "hesit": 5, "rosenberg": [5, 7, 147], "2016": [5, 7, 36, 147, 157], "consult": 5, "book": 5, "choic": [5, 34, 37, 147, 154], "proof": 5, "concept": 5, "mention": [5, 36, 159], "benefit": 5, "preliminari": 5, "inverson": 5, "figur": [5, 33, 34, 157], "skip": [5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 37, 38], "300": [5, 36, 155, 175, 176], "singular": [5, 36, 147], "decomposit": [5, 147, 159], "svd": [5, 168, 184], "educ": 5, "magnitud": [5, 10, 38, 147], "smallest": [5, 147, 156, 157], "squar": [5, 10, 36, 38, 147, 155, 156, 172], "propan": [5, 33, 34, 36], "urea": 5, "mixtur": [5, 36], "tail": 5, "transform": 5, "du": [5, 10, 27, 38, 115, 116, 139], "rt": 5, "3rc": 5, "2r": 5, "hint": 5, "skeleton": [5, 16, 38, 194, 195], "pl": [5, 30, 36, 51, 52, 67, 100, 123, 128, 129, 134, 135], "pressure_cor_simpl": [5, 30], "serial": [5, 169, 184], "willing": 5, "ask": 5, "assist": [5, 36], "sub": [6, 36], "iter": [6, 7, 9, 10, 18, 27, 33, 34, 37, 38, 54, 61, 64, 91, 114, 156, 157, 162, 164, 168, 174, 180, 186], "organ": [6, 33], "key1": [6, 9, 30, 38], "key2": [6, 9, 30, 38], "imc": [6, 10, 17, 18, 27, 29, 30, 36, 38, 64, 111, 142, 143, 147], "invers": [6, 7, 8, 10, 23, 25, 29, 30, 33, 37, 59, 64, 93, 138, 139, 140, 142, 156, 157, 168, 184], "mont": [6, 7, 10, 27, 29, 34, 38, 59, 142, 158, 175, 176], "carlo": [6, 7, 10, 27, 29, 34, 38, 59, 142, 158, 175, 176], "scriptpath": [6, 10, 38], "redirect": [6, 27, 36, 38, 57], "csg_tabl": [6, 38], "script1": 6, "key3": 6, "key4": 6, "script2": 6, "kei": [6, 157], "overload": [6, 156, 157], "illustr": 6, "cpu": [6, 159, 171], "our": [6, 32, 36, 153, 154, 156, 157], "task": [6, 8, 10, 27, 34, 36, 38, 54, 107, 156, 157, 164, 168, 174, 186, 197, 198], "8": [6, 7, 10, 27, 37, 38, 65, 94, 154, 155, 156, 157, 162, 164, 168, 174, 176, 186, 197, 198], "grep": 6, "initalize_gromac": 6, "prepare_gromac": 6, "run_gromac": [6, 30], "calc_pressure_gromac": [6, 30], "rdf": [6, 10, 22, 27, 30, 36, 38, 42, 46, 72, 74, 139, 147, 148], "calc_rdf_gromac": 6, "imc_stat": [6, 27, 30, 38, 59], "imc_stat_gener": [6, 30], "potential_to_gromac": [6, 30], "third": [6, 10, 33, 36, 37, 38], "analyz": [6, 21, 34, 38, 155, 166, 172], "cat": [6, 9, 36, 38, 154, 156, 157], "conclud": 6, "inde": 6, "scriptdir": [6, 9, 38], "mkdir": [6, 154], "quiet": 6, "my_run_gromac": 6, "755": 6, "echo": [6, 27, 38, 54, 57], "global": [6, 10, 27, 36, 38, 54, 147], "forget": [6, 34], "infom": 6, "homepag": [6, 32], "espressomd": 6, "www": [6, 154, 155, 156, 157], "scd": 6, "stfc": 6, "ac": 6, "uk": 6, "aspx": 6, "sandia": 6, "gov": 6, "experiment": [6, 28, 36, 37, 38], "boltzmann": [6, 8, 27, 33, 38, 52, 93, 138, 139, 140], "forc": [6, 7, 10, 15, 19, 27, 31, 32, 33, 34, 37, 38, 65, 94, 128, 185], "match": [6, 10, 15, 23, 32, 33, 34, 35, 38, 148, 175, 176], "although": 6, "thoroughli": 6, "map": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 27, 28, 29, 34, 35, 36, 37, 70, 158, 178, 186, 187, 204], "previuosli": 6, "howev": [6, 33, 36, 37, 147, 153], "optim": [6, 7, 10, 27, 30, 32, 38, 62, 68, 69, 70, 71, 112, 113, 144, 147, 160, 162, 164, 168, 174, 186], "aid": [6, 7], "06": [6, 156, 157], "incap": 6, "earlier": [6, 186], "aka": 6, "bond": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 22, 27, 28, 29, 33, 34, 35, 36, 38, 52, 99, 100, 134, 135, 144, 148], "dihedr": [6, 10, 27, 33, 35, 36, 37, 38, 52, 99, 100, 103, 135, 148], "torsion": [6, 147], "cg": [6, 8, 10, 11, 12, 13, 14, 15, 16, 18, 19, 22, 27, 28, 29, 33, 36, 37, 38, 51, 64, 90, 121, 126, 147, 156, 157], "md": [6, 10, 34, 36, 37, 38, 155, 156, 157, 178, 194, 195], "engin": [6, 34, 155], "control": [6, 34, 147, 149], "config": [6, 36], "cell": 6, "particl": [6, 7, 10, 21, 33, 36, 38, 147, 148, 156, 157], "manner": [6, 147], "convent": 6, "substitut": [6, 147], "dlpf": [6, 10, 12, 19, 38], "field_cgv": [6, 12, 38], "dlpc": 6, "config_cgv": 6, "dlph": [6, 10, 19, 38], "trajectori": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 34, 36, 38, 147, 148, 155, 175, 176, 185, 194, 195], "histori": [6, 19, 38, 162, 164, 168, 174, 186], "history_cgv": [6, 19, 38], "dot": [6, 147], "preced": 6, "extens": [6, 26, 29, 34, 36, 38, 147, 154, 161, 162, 163, 164, 165, 168, 169, 170, 174, 177, 179, 180, 182, 183, 184, 186, 188], "fa": [6, 12, 19, 38], "thu": [6, 36, 147], "csg_dlptopol": [6, 12], "compat": [6, 37], "usabl": [6, 187, 199], "abil": 6, "plethora": 6, "vice": 6, "versa": 6, "strongli": 6, "similarli": [6, 36], "analysi": [6, 10, 21, 22, 27, 33, 34, 38, 59, 149, 158], "virial": [6, 36], "vdw": 6, "tabbnd": [6, 10, 38], "tabang": [6, 10, 38], "tabdih": 6, "inter": [6, 10, 20, 37, 38, 156, 157], "bend": 6, "correspondingli": 6, "latter": [6, 34, 36, 159], "search": [6, 10, 20, 27, 36, 38, 54, 156, 157, 164, 166, 168, 174, 186], "dlpoli": [6, 10, 12, 27, 30, 38, 55, 101, 105, 134], "csg_default": 6, "junghan": [7, 27, 38, 65, 91, 94, 116], "lukyanov": 7, "k": [7, 10, 27, 36, 38, 91, 147, 155, 157], "andrienko": 7, "versatil": [7, 32, 34], "toolkit": [7, 32, 34], "j": [7, 27, 36, 38, 65, 91, 94, 116, 147, 156, 157, 197, 198], "chem": [7, 27, 38, 65, 91, 94], "theor": 7, "comp": [7, 27, 38, 65, 94], "3211": [7, 157], "3223": 7, "dx": [7, 27, 38, 125, 154, 156, 157], "doi": [7, 27, 38, 65, 94], "1021": [7, 27, 38, 65, 94], "ct900369w": 7, "lyubartsev": [7, 147], "1995": [7, 147, 156], "laaksonen": 7, "Of": 7, "revers": 7, "phy": [7, 27, 38, 91, 116], "rev": 7, "52": [7, 33, 156, 157], "3730": 7, "3737": 7, "1103": 7, "physrev": 7, "tschoep": [7, 36, 147], "1998": [7, 36, 147], "tsch\u00f6p": 7, "batouli": 7, "burger": 7, "hahn": 7, "polym": [7, 20, 32, 36, 38], "melt": [7, 20, 38], "polycarbon": 7, "acta": 7, "polymerica": 7, "49": [7, 156, 157], "61": [7, 156, 157], "74": [7, 156, 157], "1002": [7, 157], "sici": 7, "1521": 7, "4044": 7, "199802": 7, "3c61": 7, "apol61": 7, "3e3": 7, "co": [7, 27, 38, 133, 185], "reith": [7, 36, 147], "2003": [7, 36, 147, 157], "m": [7, 27, 36, 38, 125, 147, 155, 194, 195, 197, 198], "p\u00fctz": 7, "f": [7, 27, 36, 38, 52, 65, 94, 147, 155, 156, 157, 187, 192, 194, 195, 197, 198, 199, 200, 201], "m\u00fcller": 7, "plath": 7, "mesoscal": 7, "24": [7, 154, 155, 156, 157], "13": [7, 156, 157, 164, 165, 168, 174, 184, 186], "1624": [7, 157], "1636": [7, 157], "jcc": 7, "10307": 7, "izvekov": [7, 147], "2005": [7, 147, 156], "voth": 7, "multiscal": [7, 15, 34, 38], "liquid": [7, 32, 34], "123": [7, 176], "134105": 7, "1063": 7, "2038787": 7, "noid": [7, 147], "2008": [7, 147, 157], "chu": 7, "ayton": 7, "krishna": 7, "da": 7, "andersen": 7, "rigor": 7, "bridg": 7, "128": [7, 157], "244114": 7, "2938860": 7, "gromacs4": [7, 34], "hess": 7, "kutzner": 7, "van": [7, 27, 38, 65, 94], "der": [7, 27, 38, 65, 94], "spoel": 7, "lindahl": 7, "highli": 7, "effici": 7, "balanc": [7, 36], "scalabl": 7, "theo": [7, 27, 38, 65, 94], "435": 7, "447": 7, "ct700301q": 7, "murtola": [7, 147], "2007": [7, 147], "falck": 7, "karttunen": 7, "vattulainen": 7, "phospholipid": 7, "cholesterol": 7, "bilay": 7, "emploi": [7, 36, 147], "constraint": [7, 10, 38, 147, 168, 184], "126": [7, 33, 157], "075101": 7, "2646614": 7, "wang": [7, 36], "studi": [7, 147], "water": [7, 185], "lose": [7, 10, 38], "eur": 7, "221": [7, 27, 38, 116], "229": 7, "1140": 7, "epj": 7, "i2008": 7, "10413": 7, "fritz": [7, 147], "harmandari": 7, "n": [7, 10, 17, 18, 27, 36, 38, 64, 65, 94, 113, 147, 154, 156, 157, 161, 170, 174, 178, 182, 186, 194, 195, 197, 198, 200, 201], "vegt": [7, 27, 38, 65, 94], "isol": 7, "chain": [7, 36, 147], "polystyren": 7, "tactic": 7, "macromolecul": 7, "42": [7, 156, 157], "19": [7, 156, 157], "7579": 7, "7588": 7, "ma901242h": 7, "ganguli": [7, 27, 36, 38, 65, 94], "2012": [7, 27, 36, 38, 65, 94], "mukherji": [7, 27, 36, 38, 65, 91, 94], "kirkwood": [7, 10, 27, 38, 42, 65, 91, 94], "buff": [7, 10, 27, 38, 42, 65, 91, 94], "aqueou": [7, 27, 38, 65, 94], "1802": [7, 27, 38, 65, 94], "1807": [7, 156, 157], "ct3000958": [7, 27, 38, 65, 94], "hexan": [7, 32, 36], "macromolecular": 7, "theori": [7, 36, 160, 169, 174], "472": 7, "477": 7, "2011": 7, "mat": 7, "201100011": 7, "mashayak": 7, "jochum": 7, "koschk": 7, "aluru": 7, "entropi": [7, 10, 26, 27, 32, 38, 63, 107, 114, 146], "driven": [7, 32], "plo": 7, "e131754": 7, "2015": [7, 156], "1371": [7, 157], "journal": 7, "pone": 7, "0131754": 7, "shell2008": [7, 147], "fundament": 7, "129": [7, 157], "144108": 7, "2992060": 7, "wu2005": [7, 147], "wu": 7, "kofk": 7, "phase": [7, 147], "overlap": [7, 147, 156, 157, 186], "measur": [7, 36, 147], "fail": [7, 27, 36, 38, 123, 197, 198], "safe": [7, 164, 168, 174, 186], "bia": 7, "054103": 7, "1992483": 7, "rudzinski_coars": [7, 147], "graining_2011": [7, 147], "rudzinski": 7, "w": 7, "135": [7, 157], "214101": 7, "3663709": 7, "chaimovich2011": [7, 147], "chaimovich": [7, 147], "134": [7, 157], "094112": 7, "3557038": 7, "lyubartsev2010systemat": [7, 147], "mirzoev": 7, "chen": 7, "systemat": [7, 34, 149], "newton": [7, 10, 27, 36, 38, 58, 147], "faradai": 7, "discuss": [7, 36, 147, 153], "144": [7, 157], "43": [7, 156, 157], "56": [7, 156, 157], "2010": 7, "1039": 7, "b901511f": 7, "lu_coars": [7, 147], "graining_2014": [7, 147], "lu": 7, "y": [7, 10, 11, 14, 21, 27, 33, 36, 38, 121, 124, 125, 126, 127, 129, 133, 154, 155, 162, 164, 168, 170, 174, 186], "qiu": 7, "baron": 7, "molinero": 7, "tip": 7, "4p": 7, "ew": 7, "spc": [7, 36], "3p": 7, "monatom": 7, "anisotrop": 7, "minim": [7, 10, 14, 28, 36, 38, 147], "4104": 7, "4120": 7, "2014": 7, "ct500487h": 7, "deoliveira": [7, 36], "oliveira": [7, 27, 38, 91], "netz": [7, 27, 38, 91], "ibi": [7, 10, 18, 27, 30, 36, 38, 40, 60, 64, 77, 78, 91, 93, 108, 109, 138, 147], "cumul": [7, 27, 36, 38, 91], "protocol": [7, 27, 36, 38, 91], "multi": [7, 27, 38, 91], "complex": [7, 27, 36, 38, 91], "fluid": [7, 27, 38, 91, 147], "174106": 7, "4947253": 7, "hank": 7, "comparison": [7, 36, 147], "topic": [7, 32], "225": 7, "1323": 7, "1345": 7, "epjst": 7, "e2016": 7, "60120": 7, "1951": [7, 36], "mechan": 7, "774": 7, "1748352": 7, "delbari": [7, 147], "2020": [7, 147, 154, 155], "ivanizki": 7, "henderson": 7, "probl": 7, "sci": 7, "eng": 7, "1166": 7, "1190": 7, "1080": [7, 156, 157], "17415977": 7, "2019": 7, "1710504": 7, "bernhardt": [7, 147], "2021": [7, 147], "154": 7, "084118": 7, "0038633": 7, "thompson": 7, "aktulga": 7, "berger": 7, "bolintineanu": 7, "brown": 7, "crozier": 7, "veld": 7, "kohlmey": 7, "moor": 7, "nguyen": 7, "shan": 7, "steven": 7, "tranchida": 7, "trott": 7, "amd": 7, "plimpton": 7, "flexibl": [7, 34, 36, 147, 187, 196], "materi": 7, "meso": 7, "continuum": 7, "comm": 7, "271": 7, "108171": 7, "1016": [7, 156], "cpc": 7, "stillinger_computer_1985": [7, 147], "condens": 7, "silicon": 7, "31": [7, 156, 157], "5262": 7, "1985": 7, "physrevb": 7, "scherer": 7, "understand": [7, 34, 36], "34": [7, 154, 156, 157], "22387": 7, "22394": 7, "2018": [7, 156], "xlink": 7, "rsc": 7, "c8cp00746b": 7, "exit": [8, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 58, 132, 151, 152, 154, 156, 157, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "loud": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "noisi": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 37, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "verbose1": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "verbose2": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "extremli": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "arg": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 31, 38, 147, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "ignor": [8, 10, 11, 12, 13, 14, 15, 16, 18, 19, 22, 27, 28, 29, 36, 38, 64, 93, 125], "excl": [8, 13, 36, 38, 147], "exclus": [8, 13, 38, 147, 148], "nframe": [8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 38, 194, 195, 197, 198, 200, 201], "given": [8, 9, 10, 11, 13, 14, 15, 19, 20, 22, 23, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 50, 54, 125, 147, 153, 154, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "usag": [9, 18, 27, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146], "votcashar": [9, 38, 155, 185], "dir": [9, 18, 27, 38, 54, 64], "empti": [9, 36, 38, 159], "stdout": [9, 38], "nocolor": [9, 18, 27, 38, 64], "color": [9, 18, 27, 38, 64, 157], "sloppi": [9, 38], "flag": [9, 27, 33, 36, 37, 38, 67, 71, 122, 123, 125, 129, 159, 164], "mode": [9, 18, 27, 36, 38, 64, 156, 157, 164, 166, 168, 170, 174, 180, 186, 187, 199], "fals": [10, 36, 38, 162, 164, 166, 168, 169, 170, 172, 174, 175, 182, 185, 186], "least": [10, 36, 38, 147], "paper": [10, 27, 32, 34, 38, 116], "mathematician": [10, 38], "think": [10, 38, 153], "continu": [10, 27, 38, 144, 147], "1e": [10, 27, 38, 52, 123, 155, 156, 157, 162, 164, 168, 174, 176, 180, 184, 186], "accuraci": [10, 38, 168, 184], "evalu": [10, 29, 36, 38, 147, 154, 155, 156, 157, 159, 172], "averag": [10, 11, 21, 22, 27, 29, 30, 37, 38, 81, 99, 121, 125, 147, 155, 190], "divid": [10, 38], "solv": [10, 17, 38, 147, 156, 157, 164, 168, 174, 180, 186], "cleanlist": [10, 38], "convergence_check": [10, 27, 30, 38, 50], "stop": [10, 27, 36, 38, 50, 154, 155, 157], "none": [10, 36, 38, 154, 155, 156, 157, 164, 168, 174, 185, 186], "z": [10, 11, 14, 21, 38, 147, 154, 155, 162, 164, 168, 170, 174, 186], "absolut": [10, 38], "checkpoint": [10, 27, 36, 38, 55, 56, 57, 156, 157], "reviv": [10, 27, 38, 55], "revcon": [10, 27, 38, 55], "table_end": [10, 36, 37, 38], "table_grid": [10, 38], "espresso": [10, 27, 30, 38, 56, 102, 118, 134], "python3": [10, 38, 154, 155], "opt": [10, 38], "first_fram": [10, 21, 38], "trash": [10, 38], "table_bin": [10, 36, 37, 38], "espressopp": [10, 27, 30, 38, 102], "filelist": [10, 36, 38], "gnuplot": [10, 27, 38, 87, 126], "conf_out": [10, 38], "outcom": [10, 38], "densiti": [10, 11, 14, 27, 30, 36, 38, 41, 72, 147, 154, 155, 156, 157, 162, 163, 164, 168, 174, 186], "block_length": [10, 38], "with_error": [10, 38], "ye": [10, 38], "g_energi": [10, 38], "gmx_d": [10, 38], "allow_nan": [10, 38], "nan": [10, 38], "gmxrc": [10, 38], "startup": [10, 38], "maxwarn": [10, 38], "cpt": [10, 38], "checkpint": [10, 38], "restart": [10, 27, 38, 54, 197, 198], "multidir": [10, 38], "nosum": [10, 38], "pot_max": [10, 36, 37, 38], "1000000": [10, 36, 38], "bug": [10, 38, 154, 155, 156, 157], "pre_simul": [10, 38], "topol_in": [10, 38], "ref": [10, 11, 34, 36, 38, 147], "autogener": [10, 38], "002": [10, 36, 37, 38, 156, 157, 162, 164, 168, 174, 186], "temp_check": [10, 38], "kbt": [10, 27, 36, 38, 52, 65, 115, 116, 128, 139, 143], "against": [10, 38], "t_ref": [10, 38], "simlat": [10, 38], "trjcat": [10, 38], "default_reg": [10, 36, 38], "regular": [10, 17, 38], "group": [10, 33, 35, 38, 148], "pressure_fil": [10, 38], "print": [10, 13, 23, 27, 36, 38, 54, 67, 127, 154, 156, 157, 164, 168, 174, 186, 188, 197, 198, 200, 201, 202, 203], "mypress": [10, 38], "screen": [10, 27, 38, 54, 162, 164, 168, 174, 186], "titl": [10, 38], "lammps_pressur": [10, 38], "anyth": [10, 38], "sim_prog": [10, 38], "xxx": [10, 27, 36, 37, 38, 52, 100, 103, 123, 126, 134, 135], "re": [10, 26, 27, 30, 33, 36, 38, 63, 79, 107, 114, 146], "csg_reupdat": [10, 26, 27, 63, 146], "realtiv": [10, 38], "initial_configur": [10, 38], "maindir": [10, 27, 38, 84], "laststep": [10, 38], "nowher": [10, 38], "iterations_max": [10, 36, 38], "inf": [10, 38, 197, 198], "step_000": [10, 36, 38], "00831451": [10, 36, 38], "log_fil": [10, 36, 38], "iie": [10, 30, 36, 58, 110, 141, 147], "ft": [10, 38, 156, 157], "hncgn": [10, 38], "ihnc": [10, 38], "hncn": [10, 38], "pygn": [10, 38], "ipi": [10, 38], "pyn": [10, 38], "initial_guess": [10, 36, 38, 162, 164, 168, 174, 186], "ie": [10, 36, 38], "bi": [10, 27, 36, 38, 109, 147], "closur": [10, 38], "oz": [10, 38, 147], "hnc": [10, 27, 36, 38, 141, 147], "ignore_intramolecular_correl": [10, 36, 38], "presenc": [10, 38], "gauss": [10, 27, 36, 38, 58, 147], "mod": [10, 27, 36, 38, 58], "newton_mod": [10, 38], "cut_off": [10, 27, 36, 38, 132], "potenit": [10, 38], "beyond": [10, 38], "g_extrap_factor": [10, 36, 38], "lenght": [10, 38], "factor": [10, 11, 17, 31, 36, 38, 147, 156, 157, 164, 168, 174, 186], "cut_jacobian": [10, 38], "wether": [10, 38], "jacobian": [10, 38, 147], "\u03b4g": [10, 38], "sort": [10, 25, 38, 157], "todo": [10, 38], "n_intra": [10, 36, 38], "equal": [10, 33, 38], "pressure_constraint": [10, 36, 38], "extrap_near_cor": [10, 36, 38], "power": [10, 38, 147], "close": [10, 27, 37, 38, 132, 147], "valid": [10, 26, 27, 36, 38, 54, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "fix_near_cut_off": [10, 36, 38], "discontinu": [10, 38], "numpi": [10, 38, 154, 155, 157], "cma": [10, 27, 30, 38, 49, 153], "ep": [10, 27, 38, 49, 154, 162, 164, 168, 174, 186], "epsilon": [10, 38], "restart_fil": [10, 36, 38], "restart_point": [10, 36, 38], "resum": [10, 38], "dist_min": [10, 38], "colon": [10, 38, 187, 196], "background": [10, 32, 38, 160], "tell": [10, 38, 148, 159], "send": [10, 27, 38, 54, 87, 164], "backgroud": [10, 38], "auto": [10, 36, 38], "nbsearch": [10, 38], "period": [10, 25, 27, 36, 37, 38, 99, 125, 158, 176], "bondtyp": [10, 38], "alia": [10, 38], "bound": [10, 36, 38, 188], "interv": [10, 25, 36, 38, 157], "big": [10, 27, 29, 36, 38, 54], "featur": [10, 33, 36, 37, 38], "distribtuion": [10, 38], "lost": [10, 36, 38], "minimum": [10, 27, 33, 36, 37, 38, 52, 100, 147, 155, 164, 168, 174, 186], "maximum": [10, 33, 37, 38, 147, 155, 162, 164, 168, 174, 175, 176, 180, 186, 197, 198], "curv": [10, 37, 38], "interpol": [10, 25, 27, 36, 37, 38, 124, 130, 147], "lj126": [10, 36, 38], "lennard": [10, 36, 38], "jone": [10, 36, 38], "ljg": [10, 38], "plu": [10, 38], "gaussian": [10, 38, 154, 182, 188], "cbspl": [10, 36, 38], "uniform": [10, 36, 38], "nknot": [10, 36, 38], "suffici": [10, 36, 38], "larg": [10, 36, 38, 147, 159, 164, 168, 174, 186], "greater": [10, 38], "p_target": [10, 27, 36, 38, 115, 116], "particle_den": [10, 27, 36, 38, 116], "speci": [10, 38], "wjk": [10, 27, 30, 38, 116], "cycl": [10, 36, 38, 156, 157], "repeat": [10, 36, 38], "fill": [10, 38, 154, 156, 157], "methanol": [10, 36, 38], "table_begin": [10, 36, 38], "table_left_extrapol": [10, 38], "left": [10, 27, 33, 36, 37, 38, 99, 125, 128, 147], "quadrat": [10, 27, 37, 38, 99, 125], "sasha": [10, 27, 38, 99, 125], "table_right_extrapol": [10, 38], "binszi": [10, 38], "taken": [10, 27, 33, 36, 38, 54, 153], "put": [10, 27, 38, 69, 156, 188], "update_potenti": [10, 38], "x": [10, 11, 14, 21, 27, 33, 36, 38, 52, 103, 104, 121, 123, 124, 125, 126, 127, 129, 133, 147, 154, 155, 156, 157, 162, 164, 168, 170, 174, 175, 186, 197, 198], "axi": [10, 11, 27, 38, 103, 104, 155], "post_add": [10, 30, 36], "u": [10, 20, 27, 33, 34, 36, 38, 58, 66, 147, 156, 157], "post_add_opt": [10, 38], "postadd": [10, 27, 30, 38, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89], "sript": [10, 38], "program_opt": [10, 38], "9": [10, 38, 154, 155, 156, 157, 162, 164, 168, 174, 184, 186], "gzip": [10, 38], "weight": [10, 33, 35, 38, 164, 168, 174, 186], "calc": [10, 22, 27, 30, 38, 41, 42, 43, 44, 46, 52, 81, 83, 103, 104, 139, 185], "convergen": [10, 38], "norm": [10, 27, 38, 83, 156, 157], "copyback": [10, 27, 30, 38, 84], "back": [10, 27, 38, 54, 84, 154], "overwrit": [10, 27, 30, 38, 53, 85, 86, 154], "fd": [10, 38], "descriptor": [10, 38], "gnuplot_opt": [10, 38], "gnuplot_bin": [10, 38], "persist": [10, 38], "geometri": [10, 14, 38, 156, 157, 160, 162, 164, 168, 174, 186], "kill": [10, 38], "plote": [10, 38], "gnuplot_x11": [10, 38], "reliabl": [10, 38], "pipe": [10, 36, 38], "post_upd": [10, 27, 30, 36, 38, 77], "post_update_opt": [10, 36, 38], "cibi": [10, 27, 30, 36, 38, 91], "kbint_with_error": [10, 38], "kbibi": [10, 27, 30, 36, 38, 65, 94], "ramp": [10, 27, 36, 38, 94], "r_ramp": [10, 36, 38], "lj": [10, 27, 30, 38, 66, 90], "c6": [10, 27, 37, 38, 66, 135], "c12": [10, 27, 37, 38, 66, 135], "max_a": [10, 38], "slope": [10, 38], "ptype": [10, 21, 38], "triangular": [10, 36, 38], "splinesmooth": [10, 27, 30, 38, 98], "fit": [10, 25, 36, 37, 38, 147, 154, 156, 157], "along": [10, 11, 20, 36, 38, 155], "molnam": [10, 11, 24, 38], "denstii": [10, 38], "functionfil": [10, 38], "complic": [10, 27, 38, 126], "undef": [10, 38], "weightfil": [10, 38], "target_weight": [10, 38], "amount": [10, 38, 147, 188], "csg_densiti": [11, 27, 41], "spheric": [11, 22, 27, 28, 38, 128], "01": [11, 33, 36, 37, 38, 155, 156, 157, 166, 185], "rmax": [11, 14, 38], "els": [11, 38], "filter": [11, 14, 23, 24, 28, 38, 156, 157], "inspect": [12, 38], "amend": [12, 38], "csg_fluctuat": 14, "fluctuat": [14, 36, 38, 147], "subvolum": [14, 22, 38], "subolum": [14, 38], "slab": [14, 38], "dimens": [14, 33, 36, 38], "sphericalslab": [14, 38], "maxim": [14, 38], "rmin": [14, 38], "refmol": [14, 28, 38], "nbin": [14, 20, 38], "sphere": [14, 27, 38, 128], "outfil": [14, 27, 38, 39, 42, 43, 44, 65, 66, 80, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 115, 116, 122, 124, 130, 131, 133, 136, 139], "dat": [14, 20, 38, 154, 155, 164, 168, 174, 175, 176, 186, 190], "known": [15, 38, 147], "csg_gmxtopol": [16, 33, 37], "csg_imc_solv": 17, "imcfil": [17, 38], "statefil": [17, 27, 38, 49, 155, 156, 157], "gmcfile": [17, 38], "gmc": [17, 38], "idxfil": [17, 38], "idx": [17, 38], "wall": [18, 27, 38, 64], "sek": [18, 27, 38, 64], "clock": [18, 27, 38, 64], "entir": [19, 32, 36, 38], "select": [19, 36, 38, 175, 176, 187, 196], "vel": [19, 38], "csg_orientcorr": 20, "segment": [20, 38, 155, 156, 157, 166, 168, 169, 173, 174, 178, 186, 194, 195], "middl": [20, 38], "intra": [20, 27, 29, 38, 45], "correlation_excl": [20, 38], "neighbor": [20, 29, 38], "40": [20, 38, 156, 157, 164, 168, 174, 186], "nbmethod": [20, 38], "csg_part_dist": 21, "last_fram": [21, 38], "coord": [21, 36, 38], "shift_com": [21, 38], "csg_partial_rdf": 22, "spatial": [22, 38, 155, 156, 157], "confin": [22, 38], "subvolume_radiu": [22, 38], "radiu": [22, 24, 33, 38, 147, 156, 157, 186], "vol": [22, 38], "corr": [22, 38], "truncat": [22, 38, 162, 164, 168, 174, 186], "unimpl": [22, 38], "csg_properti": 23, "helper": [23, 38, 151, 152], "criteria": [23, 34, 38, 164, 168, 174, 186, 187, 196], "children": [23, 38], "root": [23, 38, 148], "csg_radii": 24, "gyrat": [24, 38, 163], "hydrodynam": [24, 38], "pattern": [24, 38, 155, 156, 157, 175, 176, 197, 198], "csg_resampl": [25, 36, 37], "mainli": [25, 38], "akima": [25, 38], "fitgrid": [25, 38], "nocut": [25, 38], "boundari": [25, 38, 158, 176], "shouldn": [25, 38], "natur": [25, 36, 38, 147], "derivativezero": [25, 38], "gentabl": [26, 38], "NO": [26, 38], "ext": [26, 29, 38], "hessian": [26, 36, 38, 147], "mostli": [26, 36, 38, 147, 159], "infile1": [27, 38, 39, 170], "infile2": [27, 38, 39, 170], "magic": [27, 38, 39, 52, 134, 139], "trick": [27, 38, 39, 52, 134, 139], "infil": [27, 38, 39, 42, 80, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 113, 127, 130, 131, 133], "matter": [27, 35, 38, 39], "undefin": [27, 33, 38, 39, 92, 139], "invalid": [27, 38, 39, 47], "outputfil": [27, 38, 41, 69, 171, 175, 187, 190, 192], "csg_density_opt": [27, 38, 41], "kbint": [27, 30, 38, 42, 65], "intermedi": [27, 38, 42, 99, 103, 104, 121, 124, 126, 154, 161, 162, 163, 164, 165, 169, 170, 177, 179, 180, 182, 183, 184, 188], "temp": [27, 38, 42, 57, 99, 103, 104, 124, 156, 157, 162, 164, 168, 174, 186], "rdf_incl_intra": [27, 30, 38, 45], "With": [27, 36, 38, 45], "incl": [27, 38, 45, 78, 79], "target_rdf": [27, 30, 38, 46, 139], "csg_xml": [27, 30, 38, 47], "csg_xml_file": [27, 38, 47], "csg_xml_defaults_fil": [27, 38, 47], "precede_st": [27, 30, 38, 49, 120], "prog": [27, 38, 49], "toler": [27, 38, 49, 156, 157, 164, 168, 174, 180, 186], "sum": [27, 33, 38, 50, 123, 147, 154, 156, 157], "bigger": [27, 38, 50, 135], "tmp": [27, 38, 51, 52, 128, 129, 162, 164, 168, 174, 186], "invert": [27, 30, 36, 38, 52, 58, 109, 147], "k_b": [27, 38, 52, 57, 128, 147], "ln": [27, 36, 38, 52, 147], "addtion": [27, 38, 52], "unnorm": [27, 38, 52], "49435": [27, 38, 52, 128], "entrop": [27, 38, 52, 128], "noth": [27, 38, 53, 85], "commonli": [27, 38, 54], "msg": [27, 38, 54], "logfil": [27, 38, 54, 180], "show_callstack": [27, 38, 54], "callstack": [27, 38, 54], "die": [27, 30, 38, 54, 123], "stopp": [27, 38, 54], "cat_extern": [27, 38, 54], "do_extern": [27, 38, 54], "excut": [27, 38, 54], "succes": [27, 38, 54], "csg_get_interaction_properti": [27, 38, 54], "for_al": [27, 38, 54], "loop": [27, 38, 54, 156, 157, 186], "csg_get_properti": [27, 38, 54], "trim_al": [27, 38, 54], "strip": [27, 38, 54], "white": [27, 38, 54], "stdin": [27, 36, 38, 54, 57], "mark_don": [27, 38, 54], "1st": [27, 38, 54, 55, 56, 57, 68, 124], "is_don": [27, 38, 54], "is_int": [27, 38, 54], "to_int": [27, 38, 54], "awk": [27, 38, 54], "is_part": [27, 38, 54], "has_dupl": [27, 38, 54], "doubl": [27, 37, 38, 54], "remove_dupl": [27, 38, 54], "is_num": [27, 38, 54], "get_stepnam": [27, 38, 54], "certain": [27, 37, 38, 54, 87, 123, 147, 159], "get_current_step_dir": [27, 38, 54], "get_last_step_dir": [27, 38, 54], "get_main_dir": [27, 38, 54], "get_current_step_nr": [27, 38, 54], "get_step_nr": [27, 38, 54], "cp_from_main_dir": [27, 38, 54], "cp_from_last_step": [27, 38, 54], "get_tim": [27, 38, 54], "sec": [27, 33, 36, 38, 54, 156, 157], "1970": [27, 38, 54], "get_number_task": [27, 38, 54], "under": [27, 32, 38, 54, 168, 176, 184], "get_table_com": [27, 38, 54], "id": [27, 33, 35, 38, 54, 148, 155, 156, 157, 186, 187, 196], "csg_inverse_clean": [27, 38, 54], "check_path_vari": [27, 38, 54], "add_to_csgshar": [27, 38, 54], "globalize_dir": [27, 38, 54], "globalize_fil": [27, 38, 54], "source_funct": [27, 38, 54], "csg_banner": [27, 38, 54], "banner": [27, 38, 54], "csg_calc": [27, 38, 54], "show_csg_tabl": [27, 38, 54], "concatin": [27, 38, 54], "get_command_from_csg_t": [27, 38, 54], "2nd": [27, 38, 54, 57, 124], "source_wrapp": [27, 38, 54], "find_in_csgshar": [27, 38, 54], "enable_log": [27, 38, 54], "get_restart_fil": [27, 38, 54], "check_for_obsolete_xml_opt": [27, 38, 54], "obsolet": [27, 38, 54], "command_not_found_handl": [27, 38, 54], "simulation_finish": [27, 38, 55, 56, 57], "checkpoint_exist": [27, 38, 55, 56, 57], "_and_": [27, 38, 55], "get_simulation_set": [27, 38, 55, 56, 57], "check_temp": [27, 38, 57], "mpd": [27, 38, 57], "calc_begin_tim": [27, 38, 57], "dt": [27, 38, 57], "eqtim": [27, 38, 57], "calc_end_tim": [27, 38, 57], "gromacs_log": [27, 38, 57], "iie_pot": [27, 30, 38, 58], "potential_guess": [27, 38, 58], "\u03b4u": [27, 38, 58], "implemt": [27, 38, 59, 91, 93, 94, 140], "initstep": [27, 30, 38, 60, 61, 62, 63], "ramp_correct": [27, 30, 38, 65], "target_kbint": [27, 38, 65], "int_start": [27, 38, 65], "int_end": [27, 38, 65], "ramp_factor": [27, 38, 65], "compute_lj": [27, 30, 38, 66], "12_6": [27, 30, 38, 66], "dest": [27, 38, 67], "intabl": [27, 38, 67], "intable2": [27, 38, 67], "outtabl": [27, 38, 67], "withflag": [27, 38, 67, 123, 129], "noflag": [27, 38, 67], "novalu": [27, 38, 67], "parameters_to_potenti": [27, 30, 38, 68], "parametervalu": [27, 38, 68], "prepare_st": [27, 30, 38, 69], "togeth": [27, 38, 69], "state_to_map": [27, 30, 38, 70], "activ": [27, 38, 70, 71, 154, 155, 156, 157, 162, 164, 168, 174, 186], "state_to_potenti": [27, 30, 38, 71], "pend": [27, 38, 71, 144], "optimizer_target": [27, 30, 38, 72, 73, 74], "add_singl": [27, 30, 38, 76], "backup": [27, 38, 76, 78, 79], "post_update_singl": [27, 30, 38, 78, 79], "acc_converg": [27, 30, 38, 80], "accumul": [27, 38, 80], "conv": [27, 38, 80, 83], "avg": [27, 38, 81, 99, 155], "onverg": [27, 38, 83], "postupd": [27, 30, 36, 38, 85, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98], "dpot": [27, 36, 38, 88, 92, 96, 97, 98, 128, 129, 143], "smooth_at_cut_off": [27, 30, 38, 89, 132], "press": [27, 38, 91], "lfct": [27, 38, 99], "fct": [27, 38, 99, 126], "rfct": [27, 38, 99], "wrapper": [27, 38, 101, 102, 103, 104], "column": [27, 33, 36, 37, 38, 102, 121, 154, 155], "r2d": [27, 38, 103, 104], "rad": [27, 33, 36, 38, 103, 104], "180": [27, 36, 37, 38, 103, 104], "1415": [27, 38, 103, 104], "pre_upd": [27, 30, 38, 107], "prepare_singl": [27, 30, 38, 109, 113], "resampl": [27, 30, 36, 38, 109, 117], "present": [27, 33, 36, 37, 38, 109, 144], "initiz": [27, 38, 112], "sinpl": [27, 38, 113], "pressure_cor": [27, 30, 38, 115, 116], "p_cur": [27, 38, 115, 116], "r_c": [27, 38, 115, 116], "1k_b": [27, 38, 115, 116], "sign": [27, 38, 115, 116], "rdf_file": [27, 38, 116], "wan": [27, 38, 116], "euro": [27, 38, 116], "eq": [27, 36, 38, 116, 147], "simplex": [27, 30, 38, 120], "current_st": [27, 38, 120], "new_stat": [27, 38, 120], "nelder": [27, 38, 120], "mead": [27, 38, 120], "downhil": [27, 38, 120], "table1": [27, 38, 121], "table2": [27, 38, 121], "table3": [27, 38, 121], "nane": [27, 38, 121], "col": [27, 38, 121, 122], "num": [27, 38, 121], "per": [27, 36, 38, 121, 141, 155, 175, 176], "change_flag": [27, 30, 38, 122], "in2": [27, 38, 123], "err": [27, 38, 123, 156, 157], "05": [27, 36, 37, 38, 123, 151, 152, 154, 155, 156, 157, 172, 175], "op": [27, 30, 38, 123], "d2": [27, 38, 123, 157], "y1": [27, 38, 123, 124], "y2": [27, 38, 123, 124], "troubl": [27, 38, 123], "fl": [27, 38, 123, 129], "avgpoint": [27, 37, 38, 125], "flagupd": [27, 38, 125], "leftright": [27, 38, 125], "curvatur": [27, 37, 38, 125], "dy": [27, 38, 125, 154, 156, 157], "y0": [27, 38, 125], "ax": [27, 38, 125], "x_0": [27, 38, 125], "y_0": [27, 38, 125], "x0": [27, 38, 125], "2y_0": [27, 38, 125], "exp": [27, 38, 125, 147], "side": [27, 37, 38, 125, 147, 156], "xx": [27, 33, 38, 126], "var": [27, 36, 38, 126], "headerfil": [27, 38, 126], "cmd": [27, 38, 126], "get_valu": [27, 30, 38, 127], "closest": [27, 38, 127], "neg": [27, 36, 38, 128], "2k_b": [27, 38, 128], "volum": [27, 36, 38, 128, 147], "y_": [27, 38, 129], "old": [27, 33, 36, 38, 129, 148, 149, 162, 164, 168, 174, 186], "prefactor1": [27, 38, 130], "prefactor2": [27, 38, 130], "x_switch": [27, 38, 133], "smoothli": [27, 36, 38, 133], "pi": [27, 36, 38, 133, 147], "x_end": [27, 38, 133], "derivatives_in": [27, 38, 134], "table_b0": [27, 38, 134, 135], "programm": [27, 38, 134], "cb": [27, 37, 38, 135], "jackknif": [27, 30, 38, 136], "block1": [27, 38, 136], "block2": [27, 38, 136], "dataset": [27, 38, 136], "table_com": [27, 38, 137], "head": [27, 38, 137, 154, 156], "ibi_pot": [27, 30, 38, 139], "new_rdf": [27, 38, 139], "cur_pot": [27, 38, 139], "ibi_singl": [27, 30, 38, 140], "yet": [27, 38, 141], "imc_singl": [27, 30, 38, 143], "optimizer_singl": [27, 30, 38, 145], "accordingli": [27, 38, 145, 154], "csg_sphericalord": 28, "radialcut": [28, 38], "minrad": [28, 38], "parcl": [28, 38], "considerd": [28, 38], "rbinw": [28, 38], "r_bin": [28, 38], "histogram": [28, 36, 38, 147, 156, 157, 158, 166, 172], "matrix3d": [29, 38], "inver": [29, 38], "unlik": [29, 36, 38], "treat": [29, 38, 147], "scriptnam": [30, 38], "tag_fil": 30, "dummi": [30, 53, 85, 124], "functions_common": 30, "check_csg_xml": [30, 47], "prepare_gener": 30, "prepare_ii": 30, "prepare_imc": 30, "prepare_optim": 30, "prepare_r": 30, "prepare_generic_singl": 30, "prepare_optimizer_singl": 30, "initialize_step_gener": 30, "initialize_step_optim": 30, "initialize_step_r": 30, "add_pot": [30, 40], "add_pot_gener": 30, "pre_update_r": 30, "post_update_gener": 30, "post_update_generic_singl": 30, "post_update_re_singl": 30, "postupd_scal": 30, "postupd_pressur": 30, "postupd_addlj": 30, "postupd_splinesmooth": 30, "postupd_smooth": 30, "postadd_shift": 30, "postadd_dummi": 30, "postupd_extrapol": 30, "postupd_kbibi_correct": 30, "postupd_cibi_correct": 30, "postupd_ibi": 30, "post_add_singl": 30, "postadd_copyback": 30, "postadd_compress": 30, "postadd_converg": [30, 83], "postadd_acc_converg": 30, "postadd_overwrit": 30, "postadd_plot": 30, "postadd_averag": [30, 81], "postadd_smooth_at_cut_off": 30, "convergence_check_default": 30, "resample_target": 30, "update_ibi": 30, "update_ibi_singl": 30, "update_ibi_pot": 30, "update_ii": 30, "invert_ii": [30, 38], "calc_rdf_gener": 30, "update_imc": 30, "update_imc_singl": 30, "optimizer_prepare_st": 30, "optimizer_parameters_to_potenti": 30, "optimizer_state_to_potenti": 30, "optimizer_state_to_map": 30, "update_optim": 30, "update_optimizer_singl": 30, "optimizer_target_rdf": 30, "optimizer_target_dens": 30, "optimizer_target_pressur": 30, "simplex_downhill_processor": 30, "cma_processor": [30, 49], "update_r": 30, "calc_target_rdf_gener": 30, "pressure_cor_wjk": 30, "lj_126": 30, "kbibi_ramp_correct": 30, "calc_kbint": 30, "table_integr": [30, 36, 128], "table_extrapol": [30, 37], "merge_t": [30, 67], "table_smooth": 30, "table_smooth_at_cut_off": [30, 132], "table_linearop": [30, 129], "table_dummi": 30, "table_get_valu": 30, "table_switch_bord": 30, "table_combin": [30, 123], "table_averag": [30, 121], "table_scal": 30, "table_change_flag": 30, "table_funct": [30, 126], "potential_extrapol": 30, "potential_shift": [30, 100], "table_to_tab": [30, 134], "dist_adjust": [30, 51], "dist_boltzmann_invert": [30, 52], "tables_jackknif": 30, "initialize_step_genericsim": 30, "clean_gener": 30, "presimul": [30, 38], "calc_pressure_lammp": 30, "calc_density_gener": 30, "potentials_to_gener": 30, "table_to_xvg": [30, 135], "functions_gromac": 30, "run_genericsim": 30, "potential_to_gener": 30, "functions_genericsim": 30, "potential_to_lammp": 30, "functions_dlpoli": 30, "potential_to_dlpoli": 30, "potentials_to_dlpoli": 30, "csg_traj_forc": 31, "subtract": [31, 38], "disclaim": 32, "softwar": [32, 149, 156], "introduct": [32, 33, 36, 153, 158, 160], "theoret": [32, 154], "bibliographi": 32, "academ": 32, "research": 32, "grant": 32, "cite": [32, 34], "lo": 32, "alamo": 32, "laboratori": 32, "planck": 32, "institut": 32, "mainz": 32, "germani": 32, "apach": 32, "semicolon": 33, "protein": 33, "solvent": [33, 36], "label": [33, 36, 147, 154, 157, 173, 185], "c_": [33, 36, 147], "ii": [33, 147], "chemic": 33, "a1": 33, "b1": 33, "a2": 33, "cg_molecul": [33, 38], "ppn": 33, "cg_bead": [33, 35, 38], "c1": 33, "h4": 33, "h5": 33, "h6": 33, "cg_bond": [33, 35, 38], "single_molecul": 33, "residu": [33, 38, 148, 164, 168, 174, 186], "situat": [33, 147], "assign": [33, 156, 157, 197, 198], "identifi": 33, "coeffici": [33, 36, 147], "mistak": 33, "multicompon": [33, 36], "workaround": 33, "visual": 33, "rest": [33, 34], "henc": [33, 36, 147], "menu": 33, "h5md": [33, 38, 148], "xmlmap": 33, "typic": [33, 34, 159], "clearli": 33, "snapshot": [33, 147], "mcp": 33, "nbead": [33, 38, 148], "nmol": [33, 38, 148], "216": 33, "parent": 33, "renam": [33, 36, 38, 148], "ppy3": 33, "125": [33, 157], "cl": 33, "250": 33, "h5md_particle_group": [33, 38, 148], "BUT": 33, "4000": [33, 156, 175], "composit": [33, 164, 168, 174, 186], "15": [33, 154, 155, 156, 157], "035": 33, "q": [33, 36, 38, 147, 148, 156, 157, 197, 198], "c2": 33, "14": [33, 154, 155, 156, 157, 164, 168, 174, 186], "028": 33, "c3": 33, "c4": 33, "bond1": 33, "bond2": 33, "angle1": 33, "dihedral1": 33, "replic": [33, 38, 148], "yy": 33, "zz": 33, "easi": [33, 37], "relabel": 33, "concern": 33, "36": [33, 36, 156, 157], "analys": [33, 163], "02": [33, 36, 155, 156, 157], "pmf": [33, 36, 147], "u_": [33, 34, 36, 147], "int_0": [33, 36], "f_": 33, "prime": 33, "onto": 33, "connect": [33, 36, 147], "quantiti": [33, 36], "theta": [33, 34, 147], "phi": 33, "token": 33, "li": 33, "symbolis": 33, "slightli": [33, 36, 37, 153], "assess": 34, "qualiti": [34, 36, 161, 162, 164, 168, 174, 186], "refin": [34, 36, 37, 147], "canon": [34, 36, 147], "resolut": [34, 36, 147], "stochast": [34, 36], "sd": 34, "mc": [34, 36], "swift": 34, "moment": 34, "exemplifi": 34, "eight": 34, "hydrogen": 34, "freedom": [34, 156, 157], "u_b": 34, "aa": [34, 36, 147], "ab": [34, 162, 169], "bb": 34, "surfac": 34, "harmon": 34, "thorough": 34, "caution": 34, "kernel": 34, "offer": [34, 36, 147, 156, 157], "manipul": 34, "modular": 34, "autocorrel": 34, "steer": [34, 36], "markup": [34, 153], "votcarc": [34, 154, 155, 156, 157], "resid": [35, 38, 148], "resnam": [35, 38], "atomnam": [35, 38], "tripl": [35, 38], "exact": [35, 36, 37, 38, 147, 154, 156, 157, 164, 168, 174, 186], "proper": [35, 36, 37, 38, 148, 156], "improp": [35, 38], "quadrupl": [35, 38], "flowchart": 36, "demonstr": 36, "vacuum": [36, 157, 167], "readi": 36, "fist": 36, "enter": [36, 147], "hist": [36, 156, 157], "chapter": [36, 37], "shall": [36, 147], "10th": 36, "wildcard": [36, 175, 176, 187, 196], "Its": [36, 149], "temperatur": [36, 147, 155, 175, 176], "300k": 36, "uncorrel": 36, "cor": 36, "mislead": 36, "random": [36, 175, 176], "sim": 36, "cov": 36, "frac": [36, 147], "sqrt": 36, "2d": 36, "val": 36, "aaa": 36, "simpler": 36, "whose": 36, "reflect": 36, "bondlength": 36, "moreov": 36, "visibl": 36, "partit": [36, 147], "clip": 36, "poorli": [36, 147], "decrib": 36, "suitabl": [36, 37], "xmlformat": 36, "stuff": 36, "005": 36, "These": [36, 37, 147], "success": 36, "decid": [36, 153], "minus_cg": 36, "subsec": 36, "fig": 36, "sw": [36, 147], "sigma": [36, 147, 156, 157, 159, 164, 168, 174, 186], "7194247283": 36, "1415927": 36, "0031415927": 36, "html": [36, 153], "angle_styl": 36, "angle_t": 36, "table_xxx": 36, "18": [36, 156, 157, 164, 168, 174, 186], "239006": 36, "posprocess": 36, "deal": 36, "span": 36, "forkflow": 36, "consum": 36, "red": 36, "idea": [36, 147], "sketch": [36, 147], "phasespac": 36, "postprocess": [36, 147], "come": [36, 154, 159], "littl": 36, "nois": 36, "custom": 36, "know": [36, 159], "csg_tutori": 36, "xmlfile": 36, "cours": 36, "g_rdf": 36, "plan": [36, 37], "table_a_a": 36, "6629": 36, "step_": 36, "analog": [36, 147], "summar": 36, "calc_upd": 36, "interrupt": 36, "increas": [36, 157], "recogn": 36, "inadequ": 36, "redon": 36, "successfulli": 36, "proceed": 36, "xmlset": 36, "finit": 36, "unders": 36, "prove": 36, "runlength": 36, "benefici": 36, "snippet": 36, "amongst": 36, "lambda": [36, 147], "groupnam": 36, "reg": 36, "unregular": 36, "150": [36, 157], "albeit": 36, "former": 36, "hypernet": [36, 147], "percu": 36, "yevick": 36, "impos": 36, "bar": 36, "instabl": [36, 147], "meaning": 36, "rism": [36, 147], "formal": [36, 147], "651": 36, "48": [36, 156, 157], "piecewis": 36, "polynomi": 36, "cccc": 36, "rrrr": 36, "c_0": 36, "c_1": 36, "c_2": 36, "c_m": 36, "evenli": 36, "delta": [36, 147, 156, 157, 162, 164, 168, 174, 186], "r_": [36, 147], "cbspl_t": 36, "leq": 36, "exhibit": 36, "remark": 36, "characterist": 36, "sensit": 36, "chi": [36, 147], "paramt": 36, "precautionari": 36, "raphson": [36, 147], "mathbf": [36, 147], "relax": 36, "ensembl": [36, 147], "s_": [36, 147], "c_i": 36, "r_i": [36, 147], "poor": 36, "repuls": [36, 156, 157, 165], "row": 36, "le": 36, "linearli": 36, "nonzero": [36, 147], "strategi": [36, 147], "modif": 36, "operatornam": 36, "sgn": 36, "1k_": 36, "p_i": 36, "p_": [36, 147], "0003": [36, 156, 157], "tune": 36, "introduc": 36, "sturctur": 36, "rho": [36, 147], "3r_": 36, "int_": 36, "g_": [36, 147], "dr": 36, "a_": [36, 147], "ingetr": 36, "kbi": 36, "ij": [36, 147], "k_": [36, 147], "th": [36, 147], "infti": 36, "flat": 36, "approx": 36, "r_1": [36, 147], "r_2": 36, "iteract": 36, "spent": 36, "feel": [36, 153], "whether": [36, 147, 197, 198, 200, 201], "bad": [36, 37], "improv": 36, "sharp": [36, 180, 186], "peak": [36, 188], "ewat": 36, "u_i": 36, "25": [36, 154, 156, 157, 170], "minut": 36, "mathcal": 36, "wise": 36, "solvat": 36, "ternari": 36, "rm": [36, 147, 156, 157, 186], "kb": 36, "particul": 36, "2013": 36, "naim": 36, "2006": [36, 157], "gij": 36, "gij_app": 36, "therm": 36, "pot_ibi": 36, "pot_cibi": 36, "hand": [37, 153], "nevertheless": 37, "paid": 37, "kind": [37, 154, 155, 159, 174], "redund": 37, "cgtop": 37, "collect": [37, 171], "roughli": 37, "border": [37, 162, 164, 168, 174, 186], "irregular": 37, "overwritten": [37, 38], "table_resampl": 37, "spfit": 37, "desir": [37, 147, 153], "cover": 37, "1e8": 37, "rvdw": 37, "table_extens": 37, "precis": [37, 156], "sixth": 37, "und": 37, "seventh": 37, "fourth": 37, "fiveth": 37, "shift_nonbond": 37, "minus_pot": 37, "xmltopologi": 38, "element": [38, 147, 148, 156, 157, 159, 162, 164, 168, 174, 186, 187, 192], "start_rang": [38, 148], "end_rang": [38, 148], "molecule_nam": [38, 148], "bead_nam": [38, 148], "triplet": [38, 147, 148, 156, 157, 164, 165, 168, 169, 174, 176, 186], "quadruplet": [38, 148], "newnam": [38, 148], "contibut": 38, "aren": 38, "dinstall_csgapp": 38, "cartesian": 147, "momenta": 147, "r_n": 147, "p_1": 147, "p_n": 147, "capit": 147, "symbol": [147, 154, 155, 156, 157], "_i": 147, "sum_": 147, "m_i": 147, "cal": 147, "ne0": 147, "ji": 147, "ne": 147, "word": 147, "equilibrium": 147, "satisfi": [147, 154, 155], "footnot": 147, "adopt": 147, "notat": 147, "stem": 147, "fact": 147, "independ": [147, 156, 157, 162, 164, 168, 174, 186], "obei": 147, "beta": 147, "inv_boltzmann": 147, "irrelev": 147, "h_r": 147, "h_": 147, "varphi": 147, "rescal": 147, "p_r": 147, "sin": [147, 187, 204], "u_r": 147, "u_q": 147, "p_q": 147, "nonumb": 147, "technic": [147, 159], "purpos": [147, 156], "shape": 147, "crucial": 147, "assumpt": 147, "carefulli": [147, 153], "dimension": 147, "ramachandran": 147, "symmetr": [147, 164, 168, 174, 186], "encount": 147, "polymer": 147, "conveni": 147, "artifici": 147, "until": 147, "criterion": 147, "goal": 147, "accur": [147, 162, 164, 168, 174, 186], "ibith": 147, "iter_boltzmann": 147, "reach": 147, "soon": 147, "ibican": 147, "primarili": 147, "aim": 147, "ibiha": 147, "imcmethod": 147, "alpha": [147, 156, 157, 164, 168, 174, 175, 186], "ge": 147, "s_mean": 147, "interparticl": 147, "smapl": 147, "reformul": 147, "penalti": 147, "math": 147, "domin": 147, "infer": 147, "ornstein": 147, "zernick": 147, "3d": 147, "convolut": [147, 154, 188], "incorpor": 147, "f_k": 147, "p_k": 147, "l_": 147, "formula": 147, "fm": 147, "cors": 147, "ercolessi": 147, "1994": [147, 156], "multibodi": 147, "g_1": 147, "g_m": 147, "s_i": 147, "d_": 147, "_j": 147, "force_map": 147, "principl": 147, "arbitrarili": 147, "down": [147, 156, 157], "il": 147, "enumer": 147, "overdetermin": 147, "g_i": 147, "adequ": 147, "remedi": 147, "split": [147, 162, 164, 168, 174, 186], "neq": 147, "3b": 147, "theta_": 147, "ijk": 147, "gamma_": 147, "sigma_": 147, "ik": 147, "central": 147, "ourselv": 147, "yield": [147, 156, 157], "quantifi": 147, "extent": 147, "discrep": 147, "metric": 147, "mimic": 147, "langl": 147, "rangle_": 147, "degeneraci": [147, 162, 169, 174], "smap": 147, "delta_": 147, "kroneck": 147, "interpret": 147, "likelihood": 147, "simplifi": 147, "helmholtz": 147, "boldsymbol": 147, "lambda_1": 147, "lambda_2": 147, "lambda_n": 147, "newtraph": 147, "cdot": 147, "nabla_": 147, "boldsymbollambda": 147, "theory_eq_srelcan": 147, "lambda_i": 147, "lambda_j": 147, "st": 147, "nd": 147, "equival": 147, "fine": [147, 161, 162, 164, 168, 174, 184, 186], "advantag": 147, "treatment": [147, 157, 181], "et": 147, "al": 147, "microscop": 149, "disord": 149, "semiconductor": 149, "perl": 149, "flow": [149, 159], "wikipedia": 149, "unmaintain": 149, "websit": 149, "ctp": [149, 187, 204], "guid": [149, 154, 159], "votca_properti": [150, 152], "votca_tool": [151, 152], "2023": [151, 152, 154, 155, 156, 157], "dev": [151, 152, 154, 155, 156, 157], "gitid": [151, 152, 154, 155, 156, 157], "1a1ded7": [151, 152, 154, 155, 156, 157], "sep": [151, 152, 154, 155, 156, 157], "29": [151, 152, 154, 155, 156, 157], "17": [151, 152, 154, 155, 156, 157, 164, 165, 168, 174, 184, 186], "09": [151, 152, 154, 155, 156, 157], "sphinx": 153, "jupyt": [153, 154, 155, 156, 157], "notebook": 153, "restructuredtext": 153, "markdown": 153, "steroid": 153, "navig": 153, "almost": 153, "pip3": 153, "packagenam": 153, "recommonmark": 153, "nbsphinx": 153, "sphinx_rtd_them": 153, "gone": 153, "browser": 153, "rst": 153, "propag": 153, "refresh": 153, "reconfigur": 153, "slate": 153, "knowledg": 153, "quick": [153, 157], "subpag": 153, "suppos": [153, 187, 192], "toctre": 153, "maxdepth": 153, "hidden": 153, "caption": 153, "developers_guid": 153, "code_of_conduct": 153, "website_and_document": 153, "_static": 153, "css": 153, "web": 153, "predict": 154, "excit": [154, 155, 156, 157, 164, 165, 168, 170, 182, 184, 186, 200, 201, 202, 203], "compendium": 154, "photoemiss": 154, "spectroscopi": 154, "excel": 154, "xtp_tool": [154, 156, 157, 159, 160, 191, 202], "submit": [154, 155, 156, 157], "nthread": [154, 156, 157, 197, 198, 200, 201, 202, 203], "cmdoption": [154, 156, 157, 197, 198, 200, 201, 202, 203], "39": [154, 155, 156, 157, 180, 186], "xmltag": [154, 156, 157, 197, 198, 200, 201, 202, 203], "subtag": [154, 156, 157, 197, 198, 200, 201, 202, 203], "whitespac": [154, 156, 157, 186, 197, 198, 200, 201, 202, 203], "printopt": [154, 156, 157, 197, 198, 200, 201, 202, 203], "unix": [154, 155, 156, 157], "environment": [154, 155, 156, 157], "dftgwbse": [154, 159, 160, 187, 191, 199, 203], "job_nam": [154, 161, 162, 163, 164, 165, 169, 170, 171, 177, 179, 180, 182, 183, 184, 188], "methan": [154, 156, 186], "aforement": 154, "methane_summari": 154, "optionfil": [154, 156, 157], "dftwgse": 154, "lt": [154, 155, 156, 157], "gt": [154, 155, 156, 157], "dftpackag": [154, 156, 157, 159, 162, 164, 168, 174, 177, 185, 186], "spin": [154, 156, 162, 164, 165, 168, 169, 174, 186], "basisset": [154, 156, 157, 159, 162, 164, 168, 174, 179, 185, 186, 187, 192], "def2": [154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "tzvp": [154, 162, 164, 168, 174, 179, 186], "mo": [154, 162, 164, 168, 174, 179, 186], "auxbasisset": [154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "auxiliari": [154, 159, 162, 164, 168, 174, 179, 186], "ri": [154, 159, 162, 164, 165, 168, 174, 179, 186], "externalfield": [154, 162, 164, 168, 174, 186], "dftgwbse2": 154, "ubecppol": 154, "aux": [154, 156, 157, 179, 185, 187, 192], "chelpg": [154, 156, 157, 168, 184], "partialcharg": [154, 160, 191, 203], "orb": [154, 156, 157, 162, 165, 169, 170, 179, 182, 183, 187, 199], "22": [154, 155, 156, 157], "37461e": 154, "esp": [154, 156, 157, 168], "41": [154, 156, 157], "netcharg": [154, 156, 157], "42618e": 154, "rmse": [154, 156, 157], "00221585": 154, "rrmse": [154, 156, 157], "107179": 154, "el": [154, 156, 157], "dipol": [154, 156, 157], "7278": [154, 156], "4713": 154, "dz": [154, 156, 157], "4706": 154, "9733": 154, "7620": 154, "4941": 154, "4932": [154, 157], "0681": [154, 157], "mp": [154, 156, 157, 164, 169, 177, 178, 180, 184], "singlet": [154, 156, 157, 164, 165, 168, 169, 174, 175, 176, 185, 186, 188], "ev": [154, 155, 156, 157, 188], "absorpt": 154, "6581": 154, "wave": [154, 164], "84": [154, 156, 157], "7405": 154, "broaden": 154, "fwhm": [154, 188], "methane_spectrum": 154, "matplotlib": [154, 155, 157], "seaborn": [154, 155], "panda": [154, 155], "pip": [154, 155], "11": [154, 155, 156, 157], "lib64": [154, 155], "scipi": [154, 155], "23": [154, 155, 156, 157, 175], "contourpi": [154, 155], "cycler": [154, 155], "fonttool": [154, 155], "kiwisolv": [154, 155], "pillow": [154, 155], "pypars": [154, 155], "dateutil": [154, 155], "pytz": [154, 155], "post1": [154, 155], "six": [154, 155], "16": [154, 155, 156, 157, 164, 168, 174, 186], "pd": [154, 155], "pyplot": [154, 155, 157], "plt": [154, 155, 157], "sn": [154, 155], "epsgaussian": 154, "im": 154, "epslorentz": 154, "lorentz": 154, "df": [154, 155], "read_tabl": [154, 155], "relplot": [154, 155], "ci": [154, 155], "resolution_sit": [155, 166], "03": [155, 157], "eanalyz": [155, 156, 157, 160, 191, 201], "xtp_run": [155, 156, 157, 159, 160, 191, 200], "thereof": [155, 156, 157, 187, 196], "directoi": 155, "pairhist_": [155, 156, 157], "pairlist_": [155, 156, 157], "sitehist_": [155, 156, 157], "pairhist_h": [155, 156, 157], "pairlist_t": [155, 156, 157], "sitehist_h": [155, 156, 157], "sitecorr_": [155, 156, 157], "pairhist_t": [155, 156, 157], "sitecorr_h": [155, 156, 157], "sitehist_t": [155, 156, 157], "pairlist_h": [155, 156, 157], "sitecorr_t": [155, 156, 157], "previous": 155, "count": 155, "skiprow": 155, "ianalyz": [155, 156, 160, 191, 201], "resolution_logj2": [155, 172], "logarithm": [155, 156, 172], "logj2": 155, "ihist_h": 155, "window": 155, "kmcmultipl": [155, 160, 190, 191, 201], "outputtim": [155, 176], "carriertyp": [155, 176], "FOR": 155, "rate": [155, 175, 176, 190], "ratetyp": 155, "marcu": 155, "electr": [155, 156, 157, 176], "nblist": 155, "10151": 155, "20302": 155, "jump": 155, "302": 155, "07913": 155, "jumpdist": 155, "366063": 155, "10167": 155, "carrier": [155, 175, 176, 190], "00729374": 155, "vssm": 155, "csv": [155, 175, 176], "697": 155, "occup": [155, 156, 157, 175, 176, 190], "92255e": 155, "205058e": 155, "671523e": 155, "07": [155, 156, 157], "959596e": 155, "overal": 155, "travel": 155, "137019e": 155, "358990e": 155, "160581e": 155, "mobil": 155, "mu": 155, "eigenvalu": [155, 157, 159], "670560e": 155, "eigenvector": 155, "317081e": 155, "198754e": 155, "893485e": 155, "258378e": 155, "047995e": 155, "000000e": 155, "00": [155, 156, 157], "366503e": 155, "951621e": 155, "213020e": 155, "455661e": 155, "xtp_map": [156, 157, 160, 191, 194], "xtp_parallel": [156, 157, 159, 160, 191, 197], "explor": [156, 157], "hdf5itebrows": [156, 157], "h5py": [156, 157], "md_file": [156, 157], "tpx": 156, "103": [156, 157], "116": 156, "wrote": [156, 157], "qmmolecul": [156, 157, 159, 178], "mapcheck": [156, 157, 160, 191, 201], "commandlin": 156, "map_fil": [156, 157, 168, 173, 174, 178, 186], "md_segments_step_0": 156, "qm_segments_n_step_0": 156, "polarseg": [156, 157], "mp_segments_e_step_0": 156, "mp_segments_h_step_0": 156, "neighbour": [156, 157, 181], "exciton_cutoff": [156, 157, 181], "60": [156, 157], "70": [156, 157], "80": [156, 157], "90": [156, 157], "21093": 156, "8586": [156, 157], "beforehand": 156, "eintern": [156, 157, 160, 191, 201], "energies_fil": [156, 167], "reorg": [156, 157], "qmmm_mm": [156, 157], "predefin": 156, "1x1": [156, 157], "job": [156, 157, 168, 173, 174, 186, 187, 196, 197, 198], "qmmm_mm_job": [156, 157], "examin": [156, 157], "methane_0": 156, "site_energi": [156, 157], "sed": [156, 157], "1x2": 156, "mst": [156, 157], "cach": [156, 157, 197, 198], "regist": [156, 157], "t00": [156, 157], "stack": [156, 157], "polarregion": [156, 157, 186], "29812e": 156, "staticregion": [156, 157, 186], "254": 156, "4086e": 156, "jobtopologi": [156, 157], "mmmm": [156, 157], "frame_0": 156, "job_0_methane_0": 156, "scf": [156, 157, 186], "polar": [156, 157, 162, 164, 168, 174, 177, 180, 186], "255": 156, "68317e": 156, "hrt": [156, 157], "121948104e": 156, "0001235439304": 156, "232444934e": 156, "checkpoint_iter_1": [156, 157], "408595462e": 156, "job_1_methane_0": 156, "561236619e": 156, "0009055590147": 156, "03058901388": 156, "0314945729": 156, "job_2_methane_0": 156, "527283514e": 156, "001994038371": 156, "02768723937": 156, "025693201": 156, "632783294e": 156, "job_3_methane_0": 156, "s1": [156, 157, 163], "170495882e": 156, "0002401293715": 156, "0004782854373": 156, "0002381560658": 156, "sync": [156, 157], "3996": [156, 157], "incomplet": [156, 157], "histrogram": [156, 157, 158], "cheaper": [156, 157], "eqm": [156, 157, 160, 191, 198], "gwbse": [156, 157, 158, 159, 164, 168, 174, 186], "g0w0": [156, 157, 164, 168, 174, 186], "exctot": [156, 157, 164, 168, 174, 186], "21g": [156, 157], "svp": [156, 157, 185], "sake": [156, 157], "dftad": [156, 157], "espfit": [156, 157], "97136e": 156, "71445e": 156, "00116442": 156, "0678743": 156, "4968": [156, 157], "5157": 156, "4030": 156, "6752": 156, "5077": [156, 157], "5280": 156, "4125": [156, 157], "7067": 156, "mp_file": [156, 157], "n2s1": [156, 157, 168, 173, 184], "methane_0_n2s1": 156, "molecule_0": [156, 157], "24147e": 156, "66533e": 156, "00114403": 156, "0642009": 156, "5613": 156, "1878": 156, "6118": 156, "7245": [156, 157], "5741": 156, "1919": 156, "6258": 156, "7581": 156, "methane_1_n2s1": 156, "molecule_1": [156, 157], "But": 156, "diagon": [156, 157, 164, 168, 174, 186], "iqm": [156, 157, 160, 191, 198], "jobfil": [156, 157, 168, 173, 174, 186, 187, 196], "bsecoupl": [156, 157, 169, 174], "readjobfil": [156, 174], "t1": [156, 157], "e1": [156, 165], "hole": [156, 158, 174, 175, 176], "h1": 156, "12507": 156, "monom": 156, "dimer": [156, 162], "agre": 156, "12506": 156, "transit": [156, 157, 169, 173, 174, 181], "aforment": 156, "iexcitoncl": [156, 160, 191, 198], "21": [156, 157], "mps_file": 156, "methane_n2s1": 156, "demo": 156, "38": [156, 157], "8585": [156, 157], "print_regions_pdb": [156, 157, 186], "max_iter": [156, 157, 162, 164, 168, 174, 186], "job_fil": [156, 157, 168, 173, 174, 186], "qmmm_job": [156, 186], "io_jobfil": [156, 157, 186], "qmregion": [156, 157, 186], "statetrack": [156, 157, 186], "qmstate": [156, 157, 178, 182, 186], "26": [156, 157], "3000": [156, 157], "80255e": 156, "92": [156, 157], "09315e": 156, "178": 156, "86711e": 156, "45": [156, 157], "bla": [156, 157], "2704": 156, "5205": 156, "2392": 156, "4802": 156, "0301": [156, 157], "4910": [156, 157], "6554": [156, 157], "6433": 156, "8500": 156, "2100": [156, 157], "6200": 156, "7500": 156, "2000": 156, "104": [156, 157], "aooverlap": [156, 157], "0336407": 156, "basisfunct": [156, 157, 159], "dii": [156, 157, 162, 164, 168, 174, 186], "histlength": [156, 157], "adii": [156, 157, 162, 164, 168, 174, 186], "oldest": [156, 157, 162, 164, 168, 174, 186], "levelshift": [156, 157, 162, 164, 168, 174, 186], "mix": [156, 157, 162, 164, 168, 174, 186], "invari": [156, 157], "hamiltonian": [156, 157, 162, 164, 168, 174, 186], "nuclear": [156, 157], "4434088": 156, "1350": [156, 157], "a0": [156, 157], "63": [156, 157], "8902": 156, "9543": 156, "0171": 156, "3282": [156, 157], "0000": [156, 157], "62": [156, 157], "3892": 156, "5470": 156, "9796": [156, 157], "0824": [156, 157], "65": [156, 157], "3194": 156, "4736": 156, "6186": 156, "0822": 156, "1170": [156, 157], "8077": 156, "6203": [156, 157], "0817": 156, "64": [156, 157], "7422": 156, "9557": 156, "9068": 156, "0819": 156, "9128": [156, 157], "8673": 156, "0449": [156, 157], "1731": [156, 157], "1692": 156, "7676": 156, "1530": [156, 157], "5795": [156, 157], "0430": 156, "8922": 156, "2830": 156, "8004": 156, "2810": 156, "4122": 156, "7182": 156, "4374": 156, "3115": 156, "6600": [156, 157], "0798": 156, "9554": 156, "3309": 156, "6815": 156, "9252": 156, "3800": 156, "0623": 156, "2148": 156, "5092": 156, "7345": 156, "1392": 156, "0402": 156, "7739": 156, "5175": 156, "1049": [156, 157], "3052": 156, "0622": 156, "0812": 156, "8167": 156, "3372": 156, "2115": [156, 157], "4753": 156, "6109": 156, "7769": [156, 157], "5084": [156, 157], "0803": [156, 157], "6789": 156, "3239": 156, "6808": 156, "0756": 156, "9461": 156, "6972": 156, "0224": [156, 157], "3108": [156, 157], "0851": [156, 157], "58": [156, 157], "7327": 156, "8328": 156, "0580": 156, "9074": 156, "1525": [156, 157], "8517": [156, 157], "68": [156, 157], "7870": 156, "1961": 156, "9521": 156, "4962": 156, "9532": 156, "67": [156, 157], "2445": [156, 157], "8625": [156, 157], "7665": 156, "4303": 156, "7606": [156, 157], "7997": [156, 157], "69": [156, 157], "2964": [156, 157], "6503": 156, "3130": [156, 157], "54": [156, 157], "0832": [156, 157], "4983": 156, "1938": [156, 157], "53": [156, 157], "5372": 156, "4564": 156, "5139": 156, "9768": 156, "2670": 156, "4141": 156, "7249": 156, "0062": [156, 157], "2278": 156, "0682": 156, "2330": [156, 157], "6278": 156, "8174": 156, "3112": 156, "0788": [156, 157], "2393": 156, "4796": [156, 157], "3993": 156, "4364": 156, "8836": 156, "5459": [156, 157], "7637": 156, "8384": [156, 157], "8903": 156, "1258": [156, 157], "3455": 156, "1752": 156, "2751": 156, "8615": 156, "9276": 156, "0860": 156, "2359": 156, "4396": [156, 157], "1623": 156, "4267": [156, 157], "66": [156, 157], "0461": [156, 157], "6138": 156, "3699": 156, "2509": [156, 157], "2405": 156, "4282": [156, 157], "3975": 156, "7254": 156, "4625": 156, "9990": 156, "0346": 156, "9256": 156, "0958": 156, "6680": 156, "2653": 156, "1502": 156, "1005": 156, "3303": 156, "3627": [156, 157], "1020": 156, "3492": 156, "1300": 156, "multipol": [156, 157, 162, 164, 168, 174, 178, 186], "nuclei": [156, 157], "0204347161": 156, "medium": [156, 157, 161, 162, 164, 168, 174, 184, 186], "vxc": [156, 157, 162, 164, 168, 174, 186], "xc_hyb_gga_xc_pbeh": [156, 157, 162, 164, 168, 174, 186], "cad": [156, 157], "46": [156, 157], "47": [156, 157], "1570486273": 156, "219689889334": 156, "etot": [156, 157], "1929958671": 156, "128777833988": 156, "0359472398464": 156, "209483865": 156, "0793411431108": 156, "016487997892": 156, "2401676261": 156, "0296047735871": 156, "03068376106": 156, "24006075": 156, "0311802824608": 156, "000106876037705": 156, "2424135955": 156, "000315586011688": 156, "0023528454587": 156, "2424138448": 156, "08700287608e": 156, "49285449172e": 156, "242413845": 156, "08550543925e": 156, "62240007487e": 156, "2424138454": 156, "00317810595e": 156, "09762890285e": 156, "2424138455": 156, "25971418194e": 156, "22444293488e": 156, "31692976505e": 156, "53663756666e": 156, "53663757e": 156, "31692977e": 156, "exc": [156, 157], "18435611699": 156, "ex": [156, 157], "63928269767": 156, "orbit": [156, 157, 159, 162, 164, 168, 169, 174, 186], "1489317519": 156, "7132904411": 156, "4030713273": 156, "4023963806": 156, "4011120794": 156, "1603096275": 156, "2042082497": 156, "2067242788": 156, "2073711844": 156, "7230331626": 156, "7243405880": 156, "7264635791": 156, "0550127626": 156, "0860845419": 156, "0887857975": 156, "0898327458": 156, "7110608067": 156, "00699744426794": 156, "00987002179615": 156, "00920995433494": 156, "took": [156, 157], "779064447": 156, "1380": 156, "00536304568e": 156, "0009102654542": 156, "0006100905345": 156, "0003001749197": 156, "24241385": 156, "dmat": 156, "1635648179": 156, "maxdmat": 156, "034289803": 156, "24211367": 156, "03364074275": 156, "0023": [156, 157], "0026": [156, 157], "0071": [156, 157], "0017": [156, 157], "0006": [156, 157], "0018": [156, 157], "0015": [156, 157], "0009": [156, 157], "0014": [156, 157], "0004": [156, 157], "0025": [156, 157], "0030": [156, 157], "0028": [156, 157], "0027": [156, 157], "0048": 156, "0011": [156, 157], "0054": 156, "0020": [156, 157], "0013": [156, 157], "0001": [156, 157], "0010": [156, 157], "0031": 156, "0012": [156, 157], "0005": [156, 157], "0024": [156, 157], "0022": [156, 157], "0034": [156, 157], "0021": [156, 157], "0002": [156, 157], "0035": [156, 157], "0008": [156, 157], "0029": [156, 157], "0044": 156, "0040": [156, 157], "0051": [156, 157], "0019": [156, 157], "0007": [156, 157], "0016": [156, 157], "1612611508": 156, "219710694807": 156, "1972265256": 156, "128786956338": 156, "0359653748475": 156, "2137233083": 156, "0793434828998": 156, "0164967826907": 156, "2444216105": 156, "0296179574865": 156, "0306983021702": 156, "51": [156, 157], "2443154623": 156, "0311898024755": 156, "000106148163319": 156, "2466692301": 156, "000313153880619": 156, "00235376778968": 156, "2466694754": 156, "08661333263e": 156, "45326276627e": 156, "2466694757": 156, "08473658453e": 156, "62858179667e": 156, "2466694761": 156, "00633338454e": 156, "08832079302e": 156, "27826920557e": 156, "2486013879e": 156, "32055792917e": 156, "47268872045e": 156, "47268872e": 156, "32055793e": 156, "18438664646": 156, "63929070408": 156, "1492575683": 156, "7136670548": 156, "4033850264": 156, "4027679149": 156, "4015036443": 156, "1600847790": 156, "2040535999": 156, "2064983174": 156, "2070188591": 156, "7225963231": 156, "7238947956": 156, "7260292798": 156, "0546673718": 156, "0858849381": 156, "0885046099": 156, "0894811770": 156, "7107222299": 156, "00685376198585": 156, "00923445963331": 156, "00815833189802": 156, "841420198": 156, "22550455157e": 156, "0006099814217": 156, "0003002840325": 156, "checkpoint_iter_2": 156, "004255630639": 156, "662261106e": 156, "0005641721304": 156, "091127553e": 156, "24636919": 156, "0041": [156, 157], "1612759261": 156, "219710748579": 156, "197241349": 156, "128786978886": 156, "0359654229422": 156, "2137381549": 156, "079343488077": 156, "0164968058627": 156, "2444364958": 156, "0296179019705": 156, "030698340932": 156, "2443303494": 156, "0311897389336": 156, "000106146392696": 156, "2466841197": 156, "000313148403257": 156, "00235377025966": 156, "246684365": 156, "08661170624e": 156, "453166843e": 156, "2466843652": 156, "08473724821e": 156, "62772914539e": 156, "55": [156, 157], "2466843657": 156, "00657687922e": 156, "08881817293e": 156, "27926718419e": 156, "24433813148e": 156, "32048106813e": 156, "52953213931e": 156, "52953214e": 156, "32048107e": 156, "18438673299": 156, "6392907273": 156, "1492587942": 156, "7136684224": 156, "4033854200": 156, "4027695136": 156, "4015055683": 156, "1600840534": 156, "2040549413": 156, "2064972623": 156, "2070151279": 156, "7225954352": 156, "7238934025": 156, "7260270156": 156, "0546664564": 156, "0858859499": 156, "0885031086": 156, "0894779289": 156, "7107209314": 156, "0068494342642": 156, "00921442548664": 156, "00812527464213": 156, "774746925": 156, "83589512972e": 156, "0006099814189": 156, "0003002840353": 156, "checkpoint_iter_3": 156, "488956955e": 156, "039532386e": 156, "056655169e": 156, "832832513e": 156, "24638408": 156, "threshold": [156, 157, 162, 164, 168, 174, 186], "093148125e": 156, "867107131e": 156, "57": [156, 157], "0359472398465": 156, "0164879978919": 156, "000106876037712": 156, "000315586011707": 156, "08700287303e": 156, "49285363907e": 156, "08550543495e": 156, "62261323769e": 156, "00317799753e": 156, "09748679431e": 156, "25971381182e": 156, "22799564856e": 156, "31691950198e": 156, "51532128459e": 156, "51532128e": 156, "3169195e": 156, "00987002179614": 156, "00920995433495": 156, "799046292": 156, "rpa": [156, 157, 164, 168, 174, 186], "occ": [156, 157], "virt": [156, 157], "120x120": 156, "hqp": [156, 157], "offdiagon": [156, 157], "qp_sc_limit": [156, 157, 164, 168, 174, 186], "ppm": [156, 157, 164, 168, 174, 186], "eta": [156, 157, 164, 168, 174, 186], "qp": [156, 157, 164, 168, 174, 186], "auxbasi": [156, 157, 187, 192], "mmn_beta": [156, 157], "exchang": [156, 157, 159, 162, 164, 168, 174, 186], "scissor": [156, 157], "perturb": [156, 157, 164, 168, 169, 174, 186], "quasiparticl": [156, 157, 164, 168, 174, 186], "deltahlgap": [156, 157], "215366": 156, "1489": 156, "7031": 156, "6689": 156, "5631": 156, "gwa": [156, 157], "5516": 156, "7133": 156, "4404": [156, 157], "6606": 156, "1083": [156, 157], "8252": 156, "4031": 156, "3961": 156, "5289": 156, "0325": 156, "5033": 156, "4024": 156, "3967": 156, "5298": 156, "0328": 156, "5026": 156, "homo": [156, 157, 162, 164, 168, 174, 186], "4011": 156, "5297": 156, "0327": [156, 157], "5013": 156, "lumo": [156, 157, 162, 174], "1603": [156, 157], "2414": 156, "0247": 156, "2755": 156, "2042": [156, 157], "2616": 156, "1100": 156, "0238": [156, 157], "3320": 156, "2067": [156, 157], "2615": 156, "1099": 156, "3345": 156, "2074": 156, "2613": [156, 157], "1098": [156, 157], "3351": 156, "7230": 156, "3180": 156, "0635": 156, "8695": 156, "7243": 156, "3181": 156, "1079": 156, "0637": [156, 157], "8708": 156, "7265": 156, "3182": 156, "1076": 156, "0643": 156, "8727": 156, "0550": 156, "4047": [156, 157], "1334": 156, "0315": 156, "2948": 156, "0861": 156, "3954": [156, 157], "1270": 156, "1727": [156, 157], "1818": 156, "0888": [156, 157], "3952": 156, "1725": 156, "1844": 156, "0898": 156, "3955": 156, "1272": [156, 157], "1729": [156, 157], "1853": [156, 157], "7111": 156, "3559": 156, "1045": [156, 157], "0295": 156, "9329": 156, "59": [156, 157], "pqp": [156, 157], "551641": 156, "dqp": [156, 157], "551825": 156, "825202": 156, "825580": 156, "503333": 156, "503551": 156, "502605": 156, "502816": 156, "501296": 156, "501526": 156, "275492": 156, "267593": 156, "331983": 156, "330537": 156, "334470": 156, "332640": 156, "335068": 156, "333439": 156, "869488": 156, "867410": 156, "870810": 156, "868845": 156, "872736": 156, "870820": 156, "294774": 156, "185129": 156, "181776": 156, "188054": 156, "184423": 156, "189876": 156, "185290": 156, "289399": 156, "932946": 156, "946737": 156, "203797418": 156, "davidson": [156, 157, 159, 164, 168, 174, 186], "dpr": [156, 157, 164, 168, 174, 186], "31e": 156, "35": [156, 157], "50e": 156, "18e": 156, "04": [156, 157], "36e": 156, "ran": [156, 157], "012248497sec": 156, "omega": [156, 157, 164, 168, 174, 186], "665683099747": 156, "lamdba": [156, 157], "106": [156, 157], "0868": [156, 157], "k_d": [156, 157], "4212": 156, "774993919837": 156, "105": [156, 157], "0191": 156, "2441": 156, "809072655180": 156, "3312": [156, 157], "5221": 156, "826313083826": 156, "85": [156, 157], "2631": 156, "4368": 156, "748833475295": 156, "2967": 156, "5479": 156, "797778403065": 156, "89": [156, 157], "87": [156, 157], "3234": 156, "5257": 156, "888802782730": 156, "3631": 156, "4743": [156, 157], "201880421708": 156, "8286": 156, "6267": 156, "219654864025": 156, "8548": 156, "6351": 156, "350510850864": 156, "86": [156, 157], "8512": 156, "5007": 156, "27e": 156, "28e": 156, "49e": 156, "43e": 156, "012475703sec": 156, "885549497860": 156, "2565": 156, "k_x": [156, 157], "0501": [156, 157], "4211": [156, 157], "trdipol": [156, 157], "gaug": [156, 157], "5170": 156, "4953": 156, "3960": 156, "6694": 156, "2277": 156, "99": [156, 157], "922940673030": 156, "2950": [156, 157], "0609": [156, 157], "4329": [156, 157], "6283": [156, 157], "4921": 156, "6942": 156, "2368": 156, "951056700174": 156, "88": [156, 157], "3243": [156, 157], "1321": [156, 157], "5054": 156, "6421": [156, 157], "2429": 156, "5842": 156, "8127": 156, "2778": [156, 157], "588375602346": 156, "7977": [156, 157], "2774": 156, "4867": 156, "1094": [156, 157], "0353": [156, 157], "0142": 156, "611884246654": 156, "8232": [156, 157], "2741": 156, "4854": 156, "0784": [156, 157], "0871": 156, "0137": 156, "0049": [156, 157], "625393269080": 156, "78": [156, 157], "8467": 156, "2585": 156, "4797": 156, "0126": 156, "0115": 156, "0046": 156, "968897773932": 156, "82": [156, 157], "7085": 156, "5725": 156, "0255": [156, 157], "0434": 156, "985587006340": 156, "75": [156, 157], "8504": 156, "7057": 156, "5705": [156, 157], "0094": [156, 157], "0298": 156, "0090": [156, 157], "009228355992": 156, "77": [156, 157], "1898": 156, "2410": 156, "4215": 156, "9436": 156, "9034": 156, "5293": 156, "9867": 156, "7792": 156, "024580356910": 156, "2167": 156, "3086": 156, "0479": 156, "9550": 156, "2603": 156, "0780": 156, "8158": 156, "031641968": 156, "tracker": [156, 157], "1616342707e": 156, "0001193903899": 156, "001029655844": 156, "73212931": 156, "5787798587": 156, "406590116": 156, "73109965": 156, "0058": [156, 157], "0061": [156, 157], "0056": [156, 157], "0047": 156, "0050": [156, 157], "0037": [156, 157], "0032": [156, 157], "0042": [156, 157], "0052": 156, "14677432": 156, "219658442692": 156, "1826940559": 156, "128764565669": 156, "0359197359128": 156, "1991688244": 156, "079338018363": 156, "0164747684455": 156, "2298305277": 156, "0296198858708": 156, "030661703319": 156, "2297226299": 156, "0311999755746": 156, "000107897781859": 156, "232074057": 156, "000319005894098": 156, "00235142707854": 156, "2320743119": 156, "08042243996e": 156, "54917388531e": 156, "2320743122": 156, "08535260502e": 156, "55120369275e": 156, "2320743126": 156, "02455661906e": 156, "09173139815e": 156, "29597288572e": 156, "26423332808e": 156, "36678460461e": 156, "62900812231e": 156, "62900812e": 156, "3667846e": 156, "1843025672": 156, "63926814108": 156, "1480530314": 156, "7123317703": 156, "4027758119": 156, "4015734309": 156, "3994523933": 156, "1608149811": 156, "2036688761": 156, "2075639736": 156, "2096881079": 156, "7240276991": 156, "7252856337": 156, "7276691092": 156, "0556849017": 156, "0858931281": 156, "0898638092": 156, "0916778626": 156, "7119905785": 156, "011273463217": 156, "0290091967915": 156, "0123141534073": 156, "801929494": 156, "215441": 156, "1481": 156, "5507": 156, "7123": 156, "8242": 156, "4028": 156, "5287": 156, "5031": 156, "4016": 156, "5018": 156, "3995": 156, "3969": 156, "5299": 156, "0329": 156, "4996": 156, "1608": [156, 157], "2416": 156, "1017": 156, "0246": 156, "2761": [156, 157], "2037": 156, "1101": [156, 157], "3315": 156, "2076": 156, "3352": 156, "2097": 156, "3373": [156, 157], "7240": 156, "1082": 156, "8705": 156, "7253": 156, "0638": [156, 157], "8717": 156, "7277": [156, 157], "3178": 156, "1074": [156, 157], "8738": 156, "0557": [156, 157], "0321": [156, 157], "2949": 156, "0859": 156, "1273": 156, "1735": 156, "1811": 156, "0899": 156, "1271": [156, 157], "0917": 156, "3949": [156, 157], "1269": 156, "1867": [156, 157], "7120": 156, "0297": [156, 157], "9337": 156, "550701": 156, "550886": 156, "824221": 156, "824634": 156, "503053": 156, "503306": 156, "501779": 156, "501990": 156, "499602": 156, "499804": 156, "276106": 156, "268028": 156, "331451": 156, "329756": 156, "335236": 156, "333703": 156, "337337": 156, "335799": 156, "870527": 156, "868730": 156, "871700": 156, "869748": 156, "873819": 156, "871707": 156, "294860": 156, "184216": 156, "181144": 156, "189017": 156, "185321": 156, "191196": 156, "186715": 156, "289759": 156, "933716": 156, "947538": 156, "204777569": 156, "45e": 156, "75e": 156, "03e": 156, "01686191sec": 156, "619603174146": 156, "72": [156, 157], "8814": 156, "2618": 156, "767434969639": 156, "2379": 156, "807234539485": 156, "3276": 156, "5204": 156, "865605923801": 156, "5969": 156, "686164683381": 156, "2624": 156, "5762": [156, 157], "776237527110": 156, "3089": 156, "5327": 156, "920043439219": 156, "3804": 156, "4604": 156, "149913476379": 156, "7580": [156, 157], "6081": 156, "71": [156, 157], "219398627317": 156, "8423": [156, 157], "6229": 156, "358765186901": 156, "8525": 156, "4937": 156, "29e": [156, 157], "012810311sec": 156, "853532391813": 156, "2270": 156, "3756": 156, "5199": 156, "4558": [156, 157], "3451": 156, "5971": 156, "2027": 156, "911334530854": 156, "2962": 156, "0487": 156, "4336": 156, "2448": [156, 157], "6230": 156, "4810": 156, "6795": 156, "2316": 156, "97": [156, 157], "958362243085": 156, "3442": 156, "1630": 156, "5489": 156, "6231": 156, "2707": 156, "6355": 156, "8653": 156, "2959": [156, 157], "564981273960": 156, "7464": 156, "3161": 156, "4976": 156, "1529": 156, "0502": 156, "0252": 156, "0265": 156, "0095": [156, 157], "603053905139": 156, "91": [156, 157], "7986": [156, 157], "2993": 156, "4949": [156, 157], "0385": 156, "1014": 156, "1684": [156, 157], "0401": [156, 157], "0144": [156, 157], "628354968692": 156, "8413": [156, 157], "2732": 156, "4861": 156, "0961": [156, 157], "0759": 156, "0150": [156, 157], "982533297411": 156, "76": [156, 157], "8486": 156, "7042": 156, "5702": 156, "0429": 156, "0570": 156, "0722": 156, "0103": [156, 157], "0038": [156, 157], "000944926913": 156, "8816": 156, "6835": 156, "5641": [156, 157], "0296": 156, "0511": [156, 157], "001178636743": 156, "1757": 156, "2106": 156, "3851": 156, "9382": [156, 157], "8768": 156, "5418": 156, "9427": 156, "7616": 156, "029823152366": 156, "2244": [156, 157], "2960": 156, "4906": 156, "6285": 156, "1253": 156, "6377": 156, "0680": 156, "8121": 156, "033743718": 156, "17453665036e": 156, "0005315652092": 156, "001441830663": 156, "009162925927": 156, "03746356495": 156, "1802321855": 156, "0004121748193": 156, "72152455": 156, "0076": [156, 157], "0060": [156, 157], "0078": 156, "0033": [156, 157], "0039": 156, "0045": [156, 157], "0059": [156, 157], "0036": [156, 157], "1461104361": 156, "219657090107": 156, "1820291538": 156, "128764191557": 156, "0359187177227": 156, "1985034856": 156, "0793380177009": 156, "016474331752": 156, "2291644176": 156, "0296232169398": 156, "0306609320061": 156, "2290565164": 156, "0312032228138": 156, "000107901128722": 156, "2314078768": 156, "000319032567207": 156, "00235136040768": 156, "2314081318": 156, "06134472133e": 156, "5496924394e": 156, "2314081321": 156, "08375740627e": 156, "48562059824e": 156, "2314081325": 156, "25965790403e": 156, "98749477881e": 156, "88688300936e": 156, "91295884583e": 156, "37598250477e": 156, "84217094304e": 156, "84217094e": 156, "3759825e": 156, "18429843973": 156, "63926687355": 156, "1479923570": 156, "7122695728": 156, "4029279339": 156, "4014686032": 156, "3992210673": 156, "1607640934": 156, "2032679926": 156, "2078297288": 156, "2101333484": 156, "7240720775": 156, "7253178730": 156, "7277844186": 156, "0556488467": 156, "0855952542": 156, "0901107966": 156, "0920241228": 156, "7120593565": 156, "0150025182632": 156, "0336860379672": 156, "0134526153688": 156, "954347592": 156, "215481": 156, "1480": 156, "5506": 156, "4029": 156, "3959": 156, "5286": 156, "0324": [156, 157], "5032": 156, "4015": 156, "5017": 156, "3992": 156, "5300": 156, "4994": 156, "2417": 156, "2033": 156, "3310": 156, "2078": 156, "2612": 156, "1097": 156, "0239": 156, "3355": [156, 157], "2101": 156, "3378": [156, 157], "7241": 156, "3183": 156, "8706": 156, "3177": 156, "1073": 156, "8739": 156, "0556": 156, "0322": 156, "2947": [156, 157], "0856": 156, "3962": 156, "1274": 156, "1737": 156, "0901": [156, 157], "1730": 156, "1855": [156, 157], "0920": 156, "3947": [156, 157], "1268": 156, "1728": 156, "1871": 156, "7121": 156, "9338": 156, "550643": 156, "550828": 156, "824156": 156, "824587": 156, "503213": 156, "503479": 156, "501672": 156, "501881": 156, "499365": 156, "499561": 156, "276101": 156, "267953": 156, "331048": 156, "329235": 156, "335474": 156, "333995": 156, "337767": 156, "336306": 156, "870582": 156, "868856": 156, "871742": 156, "869836": 156, "873910": 156, "871704": 156, "294695": 156, "183588": 156, "180686": 156, "189258": 156, "185456": 156, "191534": 156, "187121": 156, "289775": 156, "933756": 156, "947586": 156, "200407263": 156, "71e": 156, "86e": 156, "016696705sec": 156, "603127102382": 156, "8275": 156, "766167613176": 156, "9570": [156, 157], "1909": 156, "816411199883": 156, "94": [156, 157], "4167": 156, "6003": 156, "874668606378": 156, "4735": 156, "5988": 156, "667861989886": 156, "2529": 156, "5851": 156, "763161924050": 156, "3021": 156, "5389": 156, "932456841192": 156, "3883": 156, "135966276687": 156, "7404": 156, "6044": [156, 157], "222665296471": 156, "8412": [156, 157], "6185": [156, 157], "366470176068": 156, "8589": [156, 157], "4924": 156, "33e": 156, "016417698sec": 156, "844365793551": 156, "2221": [156, 157], "9871": 156, "3648": 156, "5242": 156, "4325": 156, "3380": 156, "5761": 156, "1954": [156, 157], "98": [156, 157], "905496036628": 156, "2955": [156, 157], "0388": [156, 157], "4289": [156, 157], "2211": 156, "6235": 156, "4776": [156, 157], "6657": 156, "2268": 156, "962496962031": 156, "81": [156, 157], "3521": 156, "5648": [156, 157], "6219": 156, "2945": 156, "6416": 156, "8850": [156, 157], "3027": 156, "556199454884": 156, "7280": 156, "3296": 156, "0599": 156, "0313": [156, 157], "0311": 156, "0111": [156, 157], "601670280806": 156, "7896": 156, "3120": [156, 157], "0473": [156, 157], "1157": 156, "0538": 156, "0192": [156, 157], "633252657788": 156, "8438": 156, "2777": 156, "4882": 156, "1132": 156, "0127": [156, 157], "0205": 156, "0073": [156, 157], "987794406127": 156, "73": [156, 157], "8521": 156, "7062": [156, 157], "0528": [156, 157], "0773": 156, "0688": 156, "0135": [156, 157], "009516911838": 156, "8976": 156, "6730": 156, "5611": 156, "0278": 156, "0470": 156, "0334": 156, "000038454809": 156, "1718": 156, "1983": 156, "3700": 156, "9151": [156, 157], "8760": [156, 157], "5650": 156, "9241": 156, "7542": 156, "031040524095": 156, "2236": 156, "2792": [156, 157], "4717": 156, "4309": [156, 157], "0685": 156, "8476": 156, "0457": [156, 157], "8035": 156, "03667229": 156, "94306387928e": 156, "0006914774473": 156, "001601742901": 156, "0003293138318": 156, "01422268073": 156, "07846303153": 156, "000159912238": 156, "72103533": 156, "0084": [156, 157], "0087": [156, 157], "1458598207": 156, "219656742681": 156, "18177831": 156, "128764129509": 156, "0359184893321": 156, "1982525566": 156, "0793380371981": 156, "0164742465678": 156, "2289133259": 156, "0296216588801": 156, "0306607692472": 156, "2288054327": 156, "0312016728405": 156, "000107893193842": 156, "2311567742": 156, "000318998771096": 156, "00235134156111": 156, "2311570292": 156, "05176369794e": 156, "54942122524e": 156, "2311570294": 156, "0828860261e": 156, "45755416017e": 156, "2311570298": 156, "38123577425e": 156, "93583832192e": 156, "01558796189e": 156, "22915036324e": 156, "37149192591e": 156, "91322521662e": 156, "91322522e": 156, "37149193e": 156, "1842972773": 156, "63926650414": 156, "1479683078": 156, "7122457873": 156, "4029850496": 156, "4014087419": 156, "3991518757": 156, "1607447802": 156, "2031215119": 156, "2079954255": 156, "2102407617": 156, "7240940803": 156, "7253248672": 156, "7278273562": 156, "0556347026": 156, "0854841421": 156, "0902661920": 156, "0920981492": 156, "7120862101": 156, "0171961071928": 156, "03485178662": 156, "0139232613618": 156, "815541191": 156, "215499": 156, "7122": 156, "8241": 156, "4014": 156, "5016": [156, 157], "3970": 156, "4993": 156, "1607": 156, "2031": 156, "2080": 156, "3356": 156, "2102": [156, 157], "3379": 156, "8718": 156, "0323": [156, 157], "2946": 156, "0855": 156, "3963": 156, "1739": 156, "1805": 156, "0903": [156, 157], "1856": 156, "0921": [156, 157], "1872": 156, "550618": 156, "550803": 156, "824131": 156, "824570": 156, "503274": 156, "503545": 156, "501610": 156, "501818": 156, "499294": 156, "499488": 156, "276102": 156, "267925": 156, "330897": 156, "329042": 156, "335624": 156, "334171": 156, "337875": 156, "336444": 156, "870604": 156, "868903": 156, "871759": 156, "869877": 156, "873942": 156, "871698": 156, "294628": 156, "183351": 156, "180481": 156, "189437": 156, "185570": 156, "191547": 156, "187236": 156, "289789": 156, "933779": 156, "947610": 156, "203625635": 156, "42e": 156, "66e": 156, "83e": 156, "011939101sec": 156, "596180714271": 156, "93": [156, 157], "8066": 156, "2105": 156, "766968309094": 156, "9498": 156, "1829": 156, "821827371795": 156, "4523": 156, "6305": 156, "875782489344": 156, "4654": 156, "5896": 156, "661363821583": 156, "2495": 156, "5881": 156, "756438943437": 156, "2986": 156, "5421": 156, "938198533378": 156, "96": [156, 157], "3920": 156, "4538": 156, "131910036862": 156, "7348": 156, "6029": 156, "224640554344": 156, "8414": 156, "6168": 156, "370760772512": 156, "4918": 156, "32e": 156, "012852224sec": 156, "841018751955": 156, "9816": [156, 157], "3617": 156, "5271": 156, "4204": [156, 157], "5689": 156, "1929": 156, "902573923801": 156, "0336": 156, "4258": 156, "2054": 156, "6244": 156, "4756": 156, "6583": 156, "2242": 156, "964478239546": 156, "3551": 156, "1809": 156, "5715": 156, "6221": [156, 157], "3073": 156, "6422": [156, 157], "8938": 156, "3058": 156, "553151723760": 156, "7212": 156, "3347": 156, "5027": 156, "1671": 156, "0651": 156, "0373": [156, 157], "0120": 156, "601354343641": 156, "7856": 156, "5023": [156, 157], "0476": 156, "1230": [156, 157], "2068": 156, "0602": [156, 157], "0215": 156, "635546274387": 156, "8459": 156, "2781": 156, "4884": 156, "1179": 156, "0200": [156, 157], "0217": 156, "989501459370": 156, "8533": 156, "7066": 156, "5704": 156, "0544": [156, 157], "0836": 156, "0645": 156, "0141": [156, 157], "012626209267": 156, "9031": 156, "6695": [156, 157], "5599": 156, "0235": [156, 157], "0453": 156, "0331": 156, "999483394098": 156, "1699": [156, 157], "1930": [156, 157], "3634": 156, "9040": 156, "8756": 156, "5764": 156, "9162": 156, "7511": 156, "031470675674": 156, "2784": 156, "4711": [156, 157], "4228": 156, "0702": 156, "8490": 156, "0448": 156, "8031": 156, "028408516": 156, "82320981148e": 156, "0007586913405": 156, "001668956795": 156, "checkpoint_iter_4": 156, "0001281011347": 156, "006202998419": 156, "03552164256": 156, "721389319e": 156, "72084001": 156, "0091": 156, "0055": [156, 157], "1457508062": 156, "219656634866": 156, "1816692356": 156, "128764122054": 156, "0359184293978": 156, "1981434648": 156, "0793380500478": 156, "016474229221": 156, "2288041953": 156, "0296202360613": 156, "0306607304652": 156, "2286963076": 156, "0312002643586": 156, "000107887676066": 156, "2310476427": 156, "000318973655872": 156, "00235133507847": 156, "2310478976": 156, "04716167244e": 156, "54919825693e": 156, "2310478978": 156, "08244855976e": 156, "44291697982e": 156, "2310478982": 156, "44413807967e": 156, "91004562061e": 156, "2310478983": 156, "06044424375e": 156, "39541736341e": 156, "36763129034e": 156, "97717406283e": 156, "97717406e": 156, "36763129e": 156, "18429688777": 156, "6392663765": 156, "1479575567": 156, "7122353480": 156, "4030088375": 156, "4013781356": 156, "3991267560": 156, "1607370632": 156, "2030612448": 156, "2080811868": 156, "2102718390": 156, "7241052732": 156, "7253266612": 156, "7278456000": 156, "0556289979": 156, "0854379896": 156, "0903483338": 156, "0921146081": 156, "7120980743": 156, "0183319173687": 156, "0351817247363": 156, "014130630526": 156, "782689862": 156, "215507": 156, "3991": [156, 157], "1018": 156, "3308": [156, 157], "2081": 156, "3357": 156, "2103": [156, 157], "8740": 156, "0854": 156, "1804": 156, "3953": [156, 157], "1857": [156, 157], "1873": 156, "550607": 156, "550793": 156, "824121": 156, "824562": 156, "503299": 156, "503573": 156, "501578": 156, "501785": 156, "499269": 156, "499461": 156, "276103": 156, "267915": 156, "330833": 156, "328960": 156, "335702": 156, "334262": 156, "337909": 156, "336490": 156, "870614": 156, "868923": 156, "871769": 156, "869897": 156, "873954": 156, "871694": 156, "294606": 156, "183252": 156, "180381": 156, "189536": 156, "185652": 156, "191529": 156, "187269": 156, "289803": 156, "933784": 156, "947615": 156, "204725662": 156, "62e": 156, "82e": 156, "011913101sec": 156, "593064717768": 156, "7976": 156, "2046": 156, "767679643091": 156, "9495": 156, "1819": [156, 157], "824595608932": 156, "4687": 156, "6441": 156, "875650160854": 156, "4582": [156, 157], "5826": 156, "658721174986": 156, "2481": [156, 157], "5894": 156, "753158477043": 156, "2968": [156, 157], "5437": 156, "940927567409": 156, "95": [156, 157], "3937": 156, "4528": [156, 157], "130538416837": 156, "7328": 156, "6022": 156, "225578813985": 156, "8416": 156, "6161": 156, "372864641928": 156, "8643": [156, 157], "4915": 156, "37e": 156, "012786722sec": 156, "839645778677": 156, "2209": [156, 157], "9794": 156, "3606": 156, "5288": 156, "4144": 156, "3387": 156, "5660": 156, "901164503551": 156, "2944": 156, "0310": [156, 157], "4241": [156, 157], "1972": 156, "6250": 156, "4744": 156, "6546": 156, "2229": 156, "965434297603": 156, "79": [156, 157], "3564": 156, "1836": 156, "5745": 156, "6223": 156, "3136": 156, "8979": 156, "3072": [156, 157], "551993469603": 156, "7184": 156, "3369": 156, "1689": 156, "0678": 156, "0409": [156, 157], "0348": [156, 157], "0124": [156, 157], "601240001630": 156, "7837": 156, "3209": 156, "5034": 156, "1265": 156, "2119": 156, "0631": 156, "0226": 156, "636602211576": 156, "8470": 156, "2780": 156, "1196": 156, "0241": 156, "0843": [156, 157], "0220": 156, "0079": [156, 157], "990202851424": 156, "8539": 156, "5703": 156, "0619": 156, "013857674057": 156, "9052": 156, "6681": 156, "5594": 156, "0207": 156, "0445": [156, 157], "0319": 156, "999217943457": 156, "1691": 156, "1906": 156, "3604": 156, "8987": [156, 157], "8751": 156, "5822": 156, "9125": 156, "7497": 156, "031660197433": 156, "2247": 156, "2789": 156, "4719": 156, "4300": 156, "8389": 156, "0455": 156, "8034": 156, "028272912": 156, "7919705618e": 156, "0007888332959": 156, "00169909875": 156, "checkpoint_iter_5": 156, "867575392e": 156, "002859480376": 156, "01648145294": 156, "014195544e": 156, "72075119": 156, "0088": [156, 157], "0093": [156, 157], "0043": [156, 157], "1456999885": 156, "219656595376": 156, "1816183995": 156, "128764123013": 156, "0359184109961": 156, "1980926253": 156, "0793380568513": 156, "0164742257879": 156, "2287533453": 156, "0296194045295": 156, "0306607200513": 156, "2286454607": 156, "031199442009": 156, "000107884684653": 156, "2309967932": 156, "000318959743577": 156, "0023513325054": 156, "2309970481": 156, "04495632679e": 156, "54907220665e": 156, "2309970483": 156, "08223442207e": 156, "43495890118e": 156, "2309970487": 156, "47373805627e": 156, "90016907659e": 156, "07910958829e": 156, "4686032652e": 156, "2309970488": 156, "36528108597e": 156, "93454149869e": 156, "9345415e": 156, "36528109e": 156, "18429673679": 156, "63926632589": 156, "1479524769": 156, "7122304568": 156, "4030193371": 156, "4013630358": 156, "3991163106": 156, "1607338165": 156, "2030346598": 156, "2081233684": 156, "2102827120": 156, "7241108733": 156, "7253273045": 156, "7278539174": 156, "0556266224": 156, "0854175687": 156, "0903893072": 156, "0921185208": 156, "7121036372": 156, "0188937217358": 156, "035289848783": 156, "0142242586416": 156, "899832307": 156, "215511": 156, "2418": 156, "2030": [156, 157], "7279": 156, "1740": 156, "1803": [156, 157], "0904": [156, 157], "3946": [156, 157], "1726": 156, "550602": 156, "550788": 156, "824116": 156, "824559": 156, "503310": 156, "503585": 156, "501562": 156, "501769": 156, "499258": 156, "499450": 156, "267908": 156, "330806": 156, "328924": 156, "335740": 156, "334306": 156, "337922": 156, "336512": 156, "870620": 156, "868935": 156, "871773": 156, "869907": 156, "873960": 156, "871692": 156, "294587": 156, "183209": 156, "180337": 156, "189579": 156, "185687": 156, "191528": 156, "187296": 156, "933786": 156, "947617": 156, "201645695": 156, "41e": 156, "61e": 156, "81e": [156, 157], "015004665sec": 156, "591622701922": 156, "7934": 156, "768083701890": 156, "9500": 156, "1820": 156, "825946546411": 156, "4766": 156, "6506": 156, "875435214414": 156, "4540": 156, "5785": 156, "657554351481": 156, "2474": [156, 157], "5899": 156, "751582530029": 156, "5444": 156, "942229649741": 156, "130018412426": 156, "7319": 156, "6019": 156, "226017803698": 156, "8417": 156, "6157": [156, 157], "373871220743": 156, "8652": [156, 157], "4914": 156, "38e": [156, 157], "013088218sec": 156, "839021873090": 156, "9784": 156, "3602": 156, "5296": 156, "4114": 156, "3392": 156, "5647": [156, 157], "1915": 156, "900473161880": 156, "2941": 156, "4233": [156, 157], "6254": 156, "4737": 156, "6528": [156, 157], "2223": [156, 157], "965874301220": 156, "3569": 156, "1849": 156, "5759": 156, "6224": 156, "3166": 156, "8999": 156, "3079": 156, "551521590708": 156, "7172": 156, "5036": 156, "1697": 156, "0691": 156, "0427": 156, "0354": [156, 157], "601199370556": 156, "7829": 156, "3222": [156, 157], "5039": 156, "0465": [156, 157], "1282": 156, "2142": 156, "0231": 156, "637094842540": 156, "2779": 156, "1202": [156, 157], "0262": 156, "0221": 156, "990522848015": 156, "8541": 156, "0542": [156, 157], "0870": [156, 157], "0606": 156, "014389990471": 156, "9061": 156, "6675": 156, "5592": 156, "0442": [156, 157], "0312": [156, 157], "999102976036": 156, "1687": 156, "1895": 156, "3590": [156, 157], "8962": 156, "8748": 156, "9108": 156, "7490": [156, 157], "031749344903": 156, "2249": 156, "2793": 156, "4725": 156, "4357": [156, 157], "0789": 156, "8320": 156, "8037": 156, "03175577": 156, "09466171205e": 156, "0008027741751": 156, "001713039629": 156, "checkpoint_iter_6": 156, "792139744e": 156, "001340916579": 156, "007730807227": 156, "394087916e": 156, "72070933": 156, "0089": [156, 157], "0063": [156, 157], "1456786595": 156, "219656579317": 156, "1815970641": 156, "128764124506": 156, "0359184046258": 156, "1980712894": 156, "079338060238": 156, "0164742252934": 156, "2287320064": 156, "0296189713791": 156, "0306607169966": 156, "2286241232": 156, "0311990138352": 156, "000107883174238": 156, "2309754546": 156, "000318952654839": 156, "00235133140107": 156, "2309757095": 156, "04390221106e": 156, "54900768937e": 156, "2309757098": 156, "08213101601e": 156, "43240094733e": 156, "2309757102": 156, "48776074962e": 156, "89398735479e": 156, "0874671879e": 156, "4984460601e": 156, "36398582471e": 156, "01980662698e": 156, "01980663e": 156, "36398582e": 156, "18429667271": 156, "63926630408": 156, "1479503288": 156, "7122284079": 156, "4030244075": 156, "4013560033": 156, "3991119309": 156, "1607321101": 156, "2030222144": 156, "2081434572": 156, "2102867786": 156, "7241133284": 156, "7253272928": 156, "7278575504": 156, "0556253123": 156, "0854079409": 156, "0904089753": 156, "0921192259": 156, "7121060048": 156, "019166430632": 156, "0353304094202": 156, "014266790291": 156, "799452658": 156, "215513": 156, "3358": 156, "550600": 156, "550785": 156, "824114": 156, "824558": 156, "503315": 156, "503591": 156, "501555": 156, "501762": 156, "499254": 156, "499445": 156, "267907": 156, "330792": 156, "328908": 156, "335759": 156, "334326": 156, "337927": 156, "336519": 156, "870622": 156, "868939": 156, "869909": 156, "873963": 156, "871691": 156, "294586": 156, "183189": 156, "180318": 156, "189595": 156, "185697": 156, "191519": 156, "187298": 156, "289809": 156, "933787": 156, "947618": 156, "200283962": 156, "60e": 156, "012138595sec": 156, "590948138085": 156, "7914": 156, "768297558566": 156, "9504": 156, "1822": 156, "826607125346": 156, "4804": [156, 157], "6538": 156, "875302504756": 156, "4517": [156, 157], "657025233240": 156, "2472": 156, "5901": 156, "750832863130": 156, "2956": 156, "5448": [156, 157], "942847602718": 156, "3950": 156, "4521": 156, "129792949683": 156, "7316": [156, 157], "6018": 156, "226230404708": 156, "8418": [156, 157], "6155": 156, "374359431945": 156, "8657": 156, "4913": [156, 157], "015993389sec": 156, "838742603869": 156, "9779": 156, "3600": 156, "4100": 156, "3395": 156, "5642": 156, "1913": 156, "900151419310": 156, "2940": [156, 157], "0291": [156, 157], "4230": 156, "1910": 156, "6256": [156, 157], "4733": [156, 157], "6519": 156, "2220": 156, "966090966324": 156, "3572": 156, "5766": [156, 157], "9008": 156, "3082": 156, "551305432774": 156, "7166": 156, "3384": [156, 157], "5037": [156, 157], "1701": 156, "0698": 156, "0436": 156, "0357": 156, "601181237014": 156, "7825": 156, "3228": 156, "5041": 156, "0462": 156, "1289": 156, "2153": 156, "0233": [156, 157], "637336086247": 156, "8479": 156, "1204": [156, 157], "0272": 156, "0826": [156, 157], "990679940380": 156, "8543": 156, "0541": 156, "0875": [156, 157], "014630558861": 156, "9065": 156, "6672": 156, "5591": 156, "0184": 156, "0440": [156, 157], "0307": 156, "999045045050": 156, "1685": [156, 157], "1889": 156, "3583": [156, 157], "8950": [156, 157], "8747": 156, "5864": 156, "9100": 156, "7487": 156, "031795871956": 156, "2251": 156, "2796": [156, 157], "4728": 156, "4390": 156, "0806": 156, "8282": [156, 157], "0464": 156, "8038": 156, "031512065": 156, "04896588898e": 156, "0008093249469": 156, "001719590401": 156, "checkpoint_iter_7": 156, "107559466e": 156, "0006341409491": 156, "003653548681": 156, "550771842e": 156, "72069171": 156, "1456674358": 156, "219656572574": 156, "1815858382": 156, "128764125572": 156, "0359184023833": 156, "1980600637": 156, "0793380619141": 156, "0164742254361": 156, "2287207798": 156, "0296187555716": 156, "0306607161757": 156, "2286128974": 156, "0311988005347": 156, "000107882427152": 156, "2309642283": 156, "000318949140021": 156, "0023513309156": 156, "2309644832": 156, "04339949128e": 156, "54897628338e": 156, "2309644835": 156, "08208146272e": 156, "42977193921e": 156, "2309644838": 156, "49441971365e": 156, "88993726119e": 156, "2309644839": 156, "09133172092e": 156, "53113102594e": 156, "36335694353e": 156, "36335694e": 156, "18429664439": 156, "63926629433": 156, "1479491943": 156, "7122273235": 156, "4030266702": 156, "4013525153": 156, "3991098050": 156, "1607314335": 156, "2030165024": 156, "2081532088": 156, "2102886357": 156, "7241146280": 156, "7253273949": 156, "7278593626": 156, "0556248203": 156, "0854035493": 156, "0904185659": 156, "0921194594": 156, "7121072410": 156, "0192977061247": 156, "0353471737007": 156, "0142862509553": 156, "805668225": 156, "1479": 156, "2082": 156, "550599": 156, "550784": 156, "824113": 156, "824557": 156, "503318": 156, "503594": 156, "501552": 156, "501758": 156, "499251": 156, "499443": 156, "267905": 156, "330786": 156, "328899": 156, "335767": 156, "334337": 156, "337929": 156, "336522": 156, "870623": 156, "868941": 156, "871774": 156, "869911": 156, "873964": 156, "294578": 156, "183177": 156, "180304": 156, "189608": 156, "185714": 156, "191516": 156, "289807": 156, "933788": 156, "947619": 156, "199515377": 156, "59e": 156, "011727586sec": 156, "590627550521": 156, "7905": 156, "768399831501": 156, "9506": 156, "826923914522": 156, "4823": 156, "875230259540": 156, "4505": 156, "5753": 156, "656776293482": 156, "2470": 156, "5903": 156, "750474335853": 156, "2954": 156, "5449": 156, "943140574725": 156, "3951": 156, "4520": 156, "129689426818": 156, "7314": 156, "6017": 156, "226327654070": 156, "374586671074": 156, "8659": 156, "014114245sec": 156, "838611776691": 156, "9777": 156, "3599": 156, "5301": 156, "4093": 156, "3396": 156, "5639": 156, "1912": 156, "899998164264": 156, "0288": 156, "1901": 156, "6257": 156, "4731": [156, 157], "6515": 156, "2219": [156, 157], "966194038942": 156, "3573": 156, "1858": [156, 157], "5769": 156, "3187": 156, "9012": 156, "3084": 156, "551205121971": 156, "7164": 156, "3386": 156, "5038": 156, "1703": 156, "0701": [156, 157], "0359": 156, "0128": 156, "601169987715": 156, "7823": 156, "3231": [156, 157], "5042": 156, "0460": 156, "1293": 156, "2158": [156, 157], "0654": 156, "0234": [156, 157], "637446478204": 156, "8480": 156, "1206": 156, "0277": [156, 157], "0823": 156, "990749664800": 156, "5701": 156, "0540": 156, "0877": 156, "0596": [156, 157], "014741423125": 156, "9067": 156, "6671": 156, "0181": 156, "0439": [156, 157], "0305": 156, "999016575603": 156, "1887": 156, "3580": [156, 157], "8944": 156, "5871": [156, 157], "9096": [156, 157], "7485": 156, "031813694298": 156, "2797": 156, "4730": 156, "4406": [156, 157], "0815": [156, 157], "8264": 156, "0466": 156, "029242914": 156, "7366562369e": 156, "0008124374894": 156, "001722702944": 156, "checkpoint_iter_8": 156, "418497982e": 156, "000301043846": 156, "001733243491": 156, "112542538e": 156, "72068217": 156, "145662034": 156, "219656569436": 156, "1815804354": 156, "128764126108": 156, "035918401391": 156, "1980546609": 156, "0793380627148": 156, "0164742255418": 156, "2287153768": 156, "0296186506909": 156, "0306607158465": 156, "2286074947": 156, "0311986969051": 156, "000107882067397": 156, "2309588254": 156, "00031894744453": 156, "00235133068767": 156, "2309590803": 156, "04315894711e": 156, "54895965668e": 156, "2309590805": 156, "08205770094e": 156, "43055353621e": 156, "2309590809": 156, "49759930074e": 156, "88915566418e": 156, "09315464323e": 156, "52331505585e": 156, "230959081": 156, "36306745151e": 156, "01270119962e": 156, "0127012e": 156, "36306745e": 156, "18429663115": 156, "63926628975": 156, "1479486478": 156, "7122268012": 156, "4030277351": 156, "4013508429": 156, "3991087981": 156, "1607311204": 156, "2030138024": 156, "2081578781": 156, "2102894921": 156, "7241152529": 156, "7253274426": 156, "7278602375": 156, "0556245950": 156, "0854014744": 156, "0904231683": 156, "0921195357": 156, "7121078357": 156, "0193606710084": 156, "0353547140009": 156, "0142953891774": 156, "804790861": 156, "215514": 156, "5015": 156, "550598": 156, "824112": 156, "501550": 156, "501757": 156, "499250": 156, "499442": 156, "267906": 156, "330783": 156, "328896": 156, "335772": 156, "334342": 156, "337930": 156, "336525": 156, "868942": 156, "869912": 156, "871690": 156, "294583": 156, "183176": 156, "189612": 156, "185716": 156, "187304": 156, "289811": 156, "209992133": 156, "011795489sec": 156, "590450210929": 156, "7900": 156, "1996": [156, 157], "768436915408": 156, "9507": 156, "1823": 156, "827074595569": 156, "4832": 156, "6561": [156, 157], "875195227655": 156, "4500": 156, "5748": [156, 157], "656657594869": 156, "750297371879": 156, "2953": 156, "5450": 156, "943259371057": 156, "129640172461": 156, "7313": 156, "226372414743": 156, "6154": 156, "374676546668": 156, "8660": 156, "012842914sec": 156, "838549782372": 156, "9776": 156, "5302": 156, "4089": 156, "3397": 156, "5638": 156, "1911": [156, 157], "899924493520": 156, "2939": 156, "0287": 156, "4227": 156, "1896": 156, "6513": 156, "2218": 156, "966211980022": 156, "1860": 156, "5770": 156, "3190": 156, "9014": [156, 157], "551152045788": 156, "7162": 156, "1704": [156, 157], "0443": [156, 157], "601152862158": 156, "7822": 156, "3232": 156, "5043": 156, "1295": 156, "2160": 156, "0656": 156, "637499005977": 156, "8481": 156, "4883": 156, "0280": 156, "0821": 156, "990772476224": 156, "0878": 156, "0594": 156, "014770780725": 156, "6670": 156, "0179": 156, "0304": 156, "998982402875": 156, "1683": 156, "1886": [156, 157], "3578": 156, "8941": 156, "8746": 156, "5875": 156, "9094": 156, "7484": 156, "031811994956": 156, "4409": [156, 157], "0818": 156, "8258": [156, 157], "8039": 156, "028311292": 156, "81073266888e": 156, "0008138909845": 156, "001724156439": 156, "checkpoint_iter_9": 156, "124694274e": 156, "0001436156627": 156, "00082678158": 156, "453495102e": 156, "7206776": 156, "1456604338": 156, "219656568785": 156, "1815788354": 156, "128764126716": 156, "035918401647": 156, "1980530614": 156, "0793380631784": 156, "016474225941": 156, "32": [156, 157], "2287137776": 156, "0296185989468": 156, "0306607162724": 156, "2286058958": 156, "0311986456688": 156, "000107881870207": 156, "2309572264": 156, "000318946537651": 156, "00235133061729": 156, "2309574813": 156, "04304566741e": 156, "548950917e": 156, "2309574815": 156, "08204648119e": 156, "42927455929e": 156, "2309574819": 156, "49909564904e": 156, "88922671846e": 156, "230957482": 156, "09400782302e": 156, "53042048321e": 156, "36294420756e": 156, "04112290905e": 156, "04112291e": 156, "36294421e": 156, "18429662622": 156, "63926628795": 156, "1479484809": 156, "7122266479": 156, "4030283267": 156, "4013501404": 156, "3991084240": 156, "1607308880": 156, "2030124479": 156, "2081600197": 156, "2102897719": 156, "7241154627": 156, "7253273670": 156, "7278605472": 156, "0556244001": 156, "0854004157": 156, "0904252837": 156, "0921194365": 156, "7121080246": 156, "0193908901714": 156, "0353579235205": 156, "0142991897414": 156, "788961674": 156, "33": [156, 157], "503595": 156, "501549": 156, "501756": 156, "499441": 156, "330782": 156, "328894": 156, "335774": 156, "334344": 156, "337931": 156, "336526": 156, "868943": 156, "871775": 156, "869913": 156, "873965": 156, "294581": 156, "183170": 156, "180297": 156, "189613": 156, "185717": 156, "187307": 156, "205644236": 156, "01232889sec": 156, "590378251002": 156, "7898": 156, "768459600269": 156, "827147917115": 156, "4836": 156, "6565": [156, 157], "875176908407": 156, "4497": 156, "656602547567": 156, "2469": 156, "750216636577": 156, "5451": 156, "943325046028": 156, "4519": 156, "129617129981": 156, "226395150804": 156, "374727953325": 156, "018333531sec": 156, "838520845897": 156, "9775": 156, "5303": 156, "4088": [156, 157], "5637": 156, "899890198140": 156, "0286": 156, "4226": 156, "1894": 156, "6512": [156, 157], "966235210321": 156, "5771": 156, "3192": 156, "9015": 156, "3085": 156, "551129761586": 156, "3388": 156, "0703": 156, "0444": 156, "0360": 156, "601150360765": 156, "7821": 156, "3233": 156, "0459": [156, 157], "1296": 156, "2162": 156, "637524140370": 156, "0281": [156, 157], "0820": 156, "990787877179": 156, "8544": 156, "0879": 156, "0593": 156, "014795400449": 156, "0178": [156, 157], "998976143327": 156, "1885": 156, "8939": 156, "5876": 156, "9093": 156, "031815738036": 156, "4413": 156, "8254": 156, "0467": [156, 157], "034335607": 156, "35101934129e": 156, "0008146013497": 156, "001724866804": 156, "checkpoint_iter_10": 156, "355845474e": 156, "754438201e": 156, "0003882751718": 156, "103651356e": 156, "72067635": 156, "1456588366": 156, "219656567759": 156, "1815772378": 156, "1287641267": 156, "0359184011558": 156, "1980514636": 156, "0793380633235": 156, "0164742258369": 156, "2287121796": 156, "0296185737691": 156, "0306607159856": 156, "2286042978": 156, "0311986208618": 156, "000107881798925": 156, "2309556284": 156, "000318946182039": 156, "00235133055185": 156, "2309558832": 156, "04299058482e": 156, "54894686691e": 156, "2309558835": 156, "08204104388e": 156, "42955877638e": 156, "2309558839": 156, "49982298794e": 156, "88858722999e": 156, "09442035128e": 156, "53610482509e": 156, "36281109173e": 156, "9487523534e": 156, "94875235e": 156, "36281109e": 156, "18429662278": 156, "6392662868": 156, "1479483211": 156, "7122264930": 156, "4030285345": 156, "4013497202": 156, "3991081614": 156, "1607308508": 156, "2030118659": 156, "2081611298": 156, "2102899897": 156, "7241156443": 156, "7253274160": 156, "7278607800": 156, "0556243848": 156, "0853999782": 156, "0904263813": 156, "0921194728": 156, "7121081955": 156, "0194054623401": 156, "035359538859": 156, "0143011207828": 156, "892295312": 156, "4013": [156, 157], "4992": [156, 157], "550783": 156, "824556": 156, "503319": 156, "501755": 156, "330781": 156, "328895": 156, "335775": 156, "334345": 156, "870624": 156, "294580": 156, "183178": 156, "180307": 156, "189614": 156, "191513": 156, "187297": 156, "289810": 156, "206326251": 156, "011655874sec": 156, "590344971898": 156, "7897": 156, "768470634381": 156, "9508": 156, "1824": 156, "827182819547": 156, "4838": 156, "6567": 156, "875166718334": 156, "4496": 156, "5744": 156, "656575507218": 156, "750177897104": 156, "2952": [156, 157], "943357642800": 156, "129606648007": 156, "226405980500": 156, "374752757973": 156, "012894103sec": 156, "838506640191": 156, "4087": 156, "899873480357": 156, "1892": [156, 157], "966246528094": 156, "1861": 156, "9016": [156, 157], "551119373005": 156, "7161": 156, "601149540691": 156, "0657": 156, "637535725429": 156, "8482": 156, "1207": 156, "990795226242": 156, "014806800724": 156, "9069": 156, "5590": 156, "0177": [156, 157], "0303": 156, "998973119254": 156, "3577": 156, "5877": [156, 157], "031817507850": 156, "4415": 156, "028143161": 156, "15274917659e": 156, "0008149399292": 156, "001725205383": 156, "checkpoint_iter_11": 156, "075990596e": 156, "26885725e": 156, "0001881162363": 156, "385795569e": 156, "72067494": 156, "1456579855": 156, "219656567285": 156, "1815763865": 156, "128764126699": 156, "0359184009341": 156, "1980506123": 156, "0793380633948": 156, "0164742257933": 156, "2287113281": 156, "02961856188": 156, "030660715859": 156, "2286034464": 156, "0311986091432": 156, "000107881764421": 156, "2309547769": 156, "000318946011613": 156, "00235133052112": 156, "2309550318": 156, "04296438147e": 156, "54894530372e": 156, "230955032": 156, "08203845931e": 156, "43090880758e": 156, "2309550324": 156, "50016894864e": 156, "88780563298e": 156, "2309550325": 156, "09461755963e": 156, "54178916698e": 156, "36284635124e": 156, "8990143619e": 156, "89901436e": 156, "36284635e": 156, "18429662116": 156, "63926628625": 156, "1479482359": 156, "7122264101": 156, "4030286246": 156, "4013495108": 156, "3991080271": 156, "1607308421": 156, "2030115977": 156, "2081616669": 156, "2102901036": 156, "7241157402": 156, "7253274491": 156, "7278608988": 156, "0556243864": 156, "0853997788": 156, "0904269123": 156, "0921195005": 156, "7121082860": 156, "0194123783367": 156, "0353603058229": 156, "0143020631976": 156, "796817179": 156, "501548": 156, "180306": 156, "185718": 156, "289817": 156, "2316922": 156, "011775784sec": 156, "590329093675": 156, "768476464370": 156, "827199979107": 156, "4839": 156, "875163050680": 156, "4495": 156, "656562725969": 156, "750159183097": 156, "943372794006": 156, "129601334527": 156, "226411027886": 156, "374764553030": 156, "8661": 156, "012945013sec": 156, "838499953470": 156, "899865540830": 156, "2217": [156, 157], "966251916705": 156, "5772": 156, "3193": [156, 157], "551114195996": 156, "601148896628": 156, "637541448206": 156, "0282": 156, "990798793286": 156, "014812454504": 156, "998971734873": 156, "5878": 156, "031818467737": 156, "2798": 156, "4416": 156, "8251": 156, "035864067": 156, "59639219874e": 156, "0008150807097": 156, "001725346164": 156, "checkpoint_iter_12": 156, "057401407e": 156, "562126842e": 156, "998903954e": 156, "407804549e": 156, "72067419": 156, "1456570578": 156, "219656567344": 156, "1815754588": 156, "128764126813": 156, "0359184010677": 156, "1980496847": 156, "0793380634538": 156, "016474225885": 156, "2287104007": 156, "0296185567801": 156, "0306607159878": 156, "228602519": 156, "0311986040824": 156, "000107881740604": 156, "2309538495": 156, "000318945907448": 156, "00235133051967": 156, "2309541044": 156, "04295312989e": 156, "54894445106e": 156, "2309541046": 156, "08203733627e": 156, "44": [156, 157], "230954105": 156, "50031737399e": 156, "88908460991e": 156, "2309541051": 156, "09470093612e": 156, "36281112094e": 156, "98427949019e": 156, "98427949e": 156, "36281112e": 156, "18429662085": 156, "63926628612": 156, "1479481419": 156, "7122263177": 156, "4030286045": 156, "4013493633": 156, "3991079148": 156, "1607308976": 156, "2030115427": 156, "2081619593": 156, "2102902053": 156, "7241158353": 156, "7253275190": 156, "7278610082": 156, "0556244449": 156, "0853997527": 156, "0904272018": 156, "0921195649": 156, "7121083820": 156, "0194153826546": 156, "0353605995109": 156, "0143024467086": 156, "790717948": 156, "334346": 156, "180305": 156, "933789": 156, "204717548": 156, "014426248sec": 156, "590322009246": 156, "768478789870": 156, "827207326969": 156, "6568": 156, "875161108517": 156, "5743": 156, "656557401560": 156, "750151204386": 156, "943379288664": 156, "129599168816": 156, "226413303831": 156, "374769677448": 156, "012898612sec": 156, "838497169351": 156, "4086": 156, "899862166586": 156, "6511": 156, "966254216114": 156, "3574": [156, 157], "551112061046": 156, "0704": [156, 157], "601148654678": 156, "637543965233": 156, "990800317417": 156, "014814843202": 156, "998971128831": 156, "031818856019": 156, "8250": [156, 157], "031009249": 156, "32052616899e": 156, "0008151697285": 156, "001725435183": 156, "checkpoint_iter_13": 156, "250861256e": 156, "674983921e": 156, "834895708e": 156, "901880342e": 156, "72067327": 156, "pointless": 156, "mayb": [156, 159], "turn": 156, "orbfil": [156, 161, 162, 163, 164, 168, 170, 171, 174, 184, 186, 188], "visualis": [156, 170], "gencub": [156, 160, 187, 191, 199, 203], "thiophen": 157, "newfil": 157, "md_segments_step_10000": 157, "qm_segments_n_step_10000": 157, "mp_segments_e_step_10000": 157, "mp_segments_h_step_10000": 157, "segmentpair": [157, 181], "segmenttyp": [157, 181], "segmentnam": [157, 181], "contant": [157, 181], "90067": 157, "thiophene_0": 157, "77556e": 157, "78191e": 157, "frame_10000": 157, "job_0_thiophene_0": 157, "81713e": 157, "004971088488": 157, "0007676658977": 157, "005738754386": 157, "781907955e": 157, "job_1_thiophene_0": 157, "932571714e": 157, "003915405303": 157, "006268779815": 157, "01018418512": 157, "job_2_thiophene_0": 157, "093123816e": 157, "005431444746": 157, "004771992159": 157, "01020343691": 157, "775557562e": 157, "693090113e": 157, "job_3_thiophene_1": 157, "321625188e": 157, "003424359186": 157, "0005740411819": 157, "003998400368": 157, "2996": 157, "sectionfor": 157, "1x4": 157, "77704e": 157, "78384e": 157, "00257031": 157, "23994": 157, "6800": 157, "1553": 157, "2850": 157, "5678": 157, "7024": 157, "1605": 157, "2943": 157, "6057": 157, "thiophene_0_n2s1": 157, "77407e": 157, "93889e": 157, "00254811": 157, "238125": 157, "6925": 157, "2259": 157, "5670": 157, "1975": 157, "7157": 157, "2336": 157, "thiophene_1_n2s1": 157, "90066": 157, "pregener": 157, "job_0_vacuum": 157, "2498": 157, "9987": 157, "3941": 157, "2905": 157, "2231": 157, "4238": 157, "1259": 157, "2255": 157, "4019": 157, "4292": 157, "3679": 157, "2542": 157, "2442": 157, "6483": 157, "4443": 157, "6423": 157, "3555": 157, "6517": 157, "3152": 157, "8421": 157, "6666": 157, "2851": 157, "9679": 157, "9674": 157, "5999": 157, "310": 157, "00446806": 157, "206": 157, "268375": 157, "sad": 157, "550": 157, "081600252": 157, "200026975238": 157, "145805792": 157, "125909450063": 157, "0642055404944": 157, "17882103": 157, "0831559035579": 157, "0330152381977": 157, "244109338": 157, "0176318536782": 157, "0652883080883": 157, "244947894": 157, "014988914191": 157, "000838555584892": 157, "247082976": 157, "00309252747624": 157, "00213508168292": 157, "246906584": 157, "00444659223998": 157, "000176391448576": 157, "247215354": 157, "000901969582512": 157, "000308769827143": 157, "247224135": 157, "66359412147e": 157, "78082551026e": 157, "247224137": 157, "44816655066e": 157, "13788098335e": 157, "09973587756e": 157, "85512066714e": 157, "247224138": 157, "57983854888e": 157, "78488335223e": 157, "53011653841e": 157, "36424205266e": 157, "91539285368e": 157, "54747350886e": 157, "54747351e": 157, "91539285e": 157, "7123112404": 157, "544596585": 157, "9735977642": 157, "2048959032": 157, "2047819158": 157, "1828118659": 157, "1816644485": 157, "9933053822": 157, "9030083048": 157, "8981617420": 157, "8931925346": 157, "9482760244": 157, "7734187741": 157, "7572291671": 157, "5827506766": 157, "5819901808": 157, "5419008974": 157, "4353372478": 157, "4115878773": 157, "4109429834": 157, "4101239222": 157, "3589152712": 157, "2677845431": 157, "2511381975": 157, "0050170212": 157, "0840478616": 157, "0856774887": 157, "1314841022": 157, "1459176016": 157, "1884497574": 157, "2152199950": 157, "2252530707": 157, "3000874565": 157, "3691990837": 157, "4542120483": 157, "4788882516": 157, "5311463630": 157, "5472159967": 157, "5658583862": 157, "6981865214": 157, "7435370928": 157, "7523827993": 157, "7585041826": 157, "7854640887": 157, "8181892159": 157, "8383578014": 157, "8576020000": 157, "0059623450": 157, "0224609391": 157, "0430809286": 157, "0768561902": 157, "0796706755": 157, "2717981111": 157, "3626083252": 157, "4091169570": 157, "4353854125": 157, "6255476375": 157, "8645718795": 157, "9753651815": 157, "198030594211": 157, "0453257610922": 157, "0833289023722": 157, "509472968": 157, "1540x1540": 157, "Not": 157, "166439": 157, "9736": 157, "8359": 157, "2740": 157, "1023": 157, "5140": 157, "2049": 157, "7037": 157, "6702": 157, "5149": 157, "2048": 157, "7036": 157, "6564": 157, "1828": 157, "7034": 157, "6382": 157, "5107": 157, "1817": 157, "7038": 157, "6706": 157, "6381": 157, "5103": 157, "9933": 157, "5790": 157, "5124": 157, "5079": 157, "4188": 157, "9030": 157, "5781": 157, "4099": 157, "1126": 157, "8982": 157, "2025": 157, "4117": 157, "1096": 157, "8932": 157, "5816": 157, "2056": 157, "4159": 157, "1013": 157, "9483": 157, "4799": 157, "7210": 157, "2337": 157, "9556": 157, "7734": 157, "4801": 157, "6934": 157, "1712": 157, "8156": 157, "7572": 157, "6888": 157, "8093": 157, "5828": 157, "4479": 157, "6053": 157, "0965": 157, "6437": 157, "5820": 157, "4492": 157, "6170": 157, "1075": 157, "5419": 157, "5767": 157, "0925": 157, "6028": 157, "4353": 157, "4383": 157, "5652": 157, "0650": 157, "4972": 157, "4116": 157, "3869": 157, "5025": 157, "0725": 157, "4546": 157, "4109": 157, "5521": 157, "0533": 157, "4692": 157, "4101": 157, "4483": 157, "5700": 157, "0642": 157, "4677": 157, "3589": 157, "5424": 157, "0525": 157, "4079": 157, "2678": 157, "3978": 157, "4669": 157, "0273": 157, "3095": 157, "2511": 157, "3917": 157, "4597": 157, "0212": 157, "2979": 157, "2492": 157, "0261": 157, "1247": 157, "0840": 157, "3546": 157, "1950": 157, "0394": 157, "0857": 157, "3855": 157, "0603": 157, "1315": 157, "2673": 157, "0446": 157, "2339": 157, "1459": 157, "3506": 157, "1843": 157, "0493": 157, "2630": 157, "1884": 157, "2667": 157, "1124": 157, "0523": 157, "2152": 157, "2795": 157, "1238": 157, "0564": 157, "3145": 157, "2253": 157, "2682": 157, "1138": 157, "0514": 157, "3283": 157, "3001": 157, "3268": 157, "1546": 157, "0499": 157, "4224": 157, "3692": 157, "1440": 157, "0610": 157, "4873": 157, "4542": 157, "1414": 157, "0671": 157, "5679": 157, "4789": 157, "3846": 157, "1682": 157, "0916": 157, "6037": 157, "5311": 157, "3405": 157, "1420": 157, "0719": 157, "6578": 157, "5472": 157, "1782": 157, "0900": 157, "6731": 157, "5659": 157, "1812": 157, "1135": 157, "6982": 157, "3651": 157, "1349": 157, "8014": 157, "7435": 157, "3430": 157, "1262": 157, "0995": 157, "8608": 157, "7524": 157, "3732": 157, "1224": 157, "8023": 157, "7585": 157, "1582": 157, "1494": 157, "8618": 157, "7855": 157, "3747": 157, "1214": 157, "2595": 157, "7793": 157, "8182": 157, "4317": 157, "1632": 157, "1328": 157, "9539": 157, "3738": 157, "1155": 157, "1595": 157, "9371": 157, "8576": 157, "3706": 157, "1131": 157, "2291": 157, "8860": 157, "3989": 157, "1294": 157, "0274": 157, "0225": 157, "1153": 157, "0431": 157, "4126": 157, "1364": 157, "1337": 157, "0769": 157, "4080": 157, "2171": 157, "0797": 157, "4072": 157, "1327": 157, "2137": 157, "1404": 157, "2718": 157, "3326": 157, "1089": 157, "4081": 157, "3626": 157, "3464": 157, "0950": 157, "0162": 157, "6302": 157, "4091": 157, "3317": 157, "0810": 157, "1793": 157, "4354": 157, "3729": 157, "1223": 157, "2214": 157, "4646": 157, "6255": 157, "3926": 157, "8879": 157, "8646": 157, "3876": 157, "1147": 157, "1406": 157, "9754": 157, "3803": 157, "1060": 157, "514041": 157, "514070": 157, "514945": 157, "515280": 157, "514929": 157, "515210": 157, "510681": 157, "510992": 157, "510350": 157, "510512": 157, "418801": 157, "419129": 157, "112596": 157, "112612": 157, "109560": 157, "109557": 157, "101341": 157, "101344": 157, "955636": 157, "959526": 157, "815632": 157, "814391": 157, "809301": 157, "810797": 157, "643711": 157, "646762": 157, "642346": 157, "644766": 157, "602778": 157, "606019": 157, "497202": 157, "498339": 157, "454594": 157, "473176": 157, "469160": 157, "468101": 157, "467652": 157, "458980": 157, "407862": 157, "409977": 157, "309525": 157, "319572": 157, "297912": 157, "312385": 157, "124682": 157, "121420": 157, "204237": 157, "189928": 157, "200921": 157, "199304": 157, "233888": 157, "231978": 157, "262967": 157, "260071": 157, "290455": 157, "284437": 157, "314517": 157, "309605": 157, "328254": 157, "324909": 157, "422416": 157, "420833": 157, "487304": 157, "480651": 157, "567875": 157, "560148": 157, "603673": 157, "594583": 157, "657810": 157, "657980": 157, "673116": 157, "669170": 157, "679953": 157, "677714": 157, "801363": 157, "790150": 157, "860807": 157, "798112": 157, "802343": 157, "798213": 157, "861752": 157, "848480": 157, "779331": 157, "858231": 157, "953892": 157, "907846": 157, "937130": 157, "951603": 157, "886015": 157, "956477": 157, "027377": 157, "021337": 157, "115294": 157, "082964": 157, "185546": 157, "136991": 157, "135029": 157, "151676": 157, "140427": 157, "188085": 157, "408053": 157, "409622": 157, "630212": 157, "465925": 157, "480430": 157, "486029": 157, "464575": 157, "649748": 157, "887856": 157, "948671": 157, "140569": 157, "151560": 157, "202959": 157, "219519": 157, "096550799": 157, "200": 157, "58e": 157, "05e": 157, "420": 157, "07e": 157, "479": 157, "76e": 157, "836956529sec": 157, "800521430792": 157, "326": 157, "4571": 157, "6566": 157, "694966966170": 157, "264": 157, "1025": 157, "4075": 157, "074096141470": 157, "204": 157, "0290": 157, "9549": 157, "651175902909": 157, "186": 157, "1721": 157, "5209": 157, "119113565350": 157, "174": 157, "8290": 157, "7099": 157, "253659280794": 157, "170": 157, "9059": 157, "692529905131": 157, "161": 157, "5810": 157, "8884": 157, "360415744465": 157, "148": 157, "8864": 157, "5260": 157, "709150954950": 157, "142": 157, "7033": 157, "9942": 157, "808130418323": 157, "140": 157, "2710": 157, "4628": 157, "861820701809": 157, "139": 157, "7347": 157, "8729": 157, "931777080493": 157, "138": 157, "83": 157, "9653": 157, "0335": 157, "155621715267": 157, "0620": 157, "9063": 157, "268229054691": 157, "133": 157, "9562": 157, "310912859117": 157, "3019": 157, "9910": 157, "928530519145": 157, "124": 157, "1160": 157, "1874": 157, "949243156791": 157, "2195": 157, "2702": 157, "372249697088": 157, "119": 157, "2877": 157, "741780841209": 157, "115": 157, "3684": 157, "6266": 157, "842252110402": 157, "114": 157, "5322": 157, "6899": 157, "842871536274": 157, "8598": 157, "0169": 157, "871821171512": 157, "8968": 157, "0250": 157, "941563572002": 157, "113": 157, "8090": 157, "8674": 157, "955429010707": 157, "2538": 157, "2984": 157, "145405777978": 157, "111": 157, "4633": 157, "3179": 157, "282093256349": 157, "109": 157, "7995": 157, "5174": 157, "453990337265": 157, "108": 157, "7352": 157, "466213322394": 157, "8876": 157, "4213": 157, "658865574140": 157, "0757": 157, "4168": 157, "691983352295": 157, "9088": 157, "2168": 157, "775134576847": 157, "5627": 157, "931979773920": 157, "4235": 157, "071742757957": 157, "102": 157, "1423": 157, "0706": 157, "197608808938": 157, "101": 157, "0738": 157, "8762": 157, "203319981637": 157, "7412": 157, "5378": 157, "569565764215": 157, "4324": 157, "8629": 157, "665145910551": 157, "8341": 157, "755890120138": 157, "3321": 157, "039484787729": 157, "6598": 157, "102947112629": 157, "193096834034": 157, "3897": 157, "416005950061": 157, "2822": 157, "496670493637": 157, "4551": 157, "9585": 157, "585237418376": 157, "5368": 157, "9516": 157, "746273585826": 157, "6014": 157, "8551": 157, "031498383430": 157, "7774": 157, "7459": 157, "073826273694": 157, "3421": 157, "133680723328": 157, "0086": 157, "8749": 157, "229822331260": 157, "8462": 157, "6164": 157, "352398675231": 157, "8058": 157, "626321544760": 157, "3931": 157, "7668": 157, "732968968492": 157, "5914": 157, "750761346687": 157, "7041": 157, "9533": 157, "797809421461": 157, "2423": 157, "4445": 157, "977989879890": 157, "033548768185": 157, "7466": 157, "7131": 157, "218372685489": 157, "1969": 157, "9785": 157, "285725753535": 157, "1425": 157, "501427404867": 157, "1254": 157, "6240": 157, "528998248808": 157, "1314": 157, "6024": 157, "663952593305": 157, "7980": 157, "1341": 157, "742997432177": 157, "7923": 157, "764371834032": 157, "8317": 157, "0673": 157, "895014330041": 157, "8397": 157, "9447": 157, "969211519634": 157, "6676": 157, "6984": 157, "213130126459": 157, "9353": 157, "7222": 157, "343398782911": 157, "5044": 157, "1610": 157, "371486940924": 157, "0796": 157, "7081": 157, "587978914074": 157, "1840": 157, "5961": 157, "608064052570": 157, "1053": 157, "4973": 157, "624358781249": 157, "1231": 157, "4988": 157, "063848558632": 157, "0548": 157, "081968649521": 157, "6659": 157, "5839": 157, "140387510643": 157, "6413": 157, "5010": 157, "248940274869": 157, "4827": 157, "360232716291": 157, "3859": 157, "0256": 157, "398769255093": 157, "0911": 157, "6924": 157, "619100759615": 157, "6677": 157, "0486": 157, "784924527354": 157, "5688": 157, "7839": 157, "038841468612": 157, "3755": 157, "3366": 157, "110269417835": 157, "3473": 157, "2370": 157, "191148135730": 157, "1044": 157, "9133": 157, "198838472260": 157, "2922": 157, "201043123708": 157, "2002": 157, "406707434041": 157, "1709": 157, "7642": 157, "445772781099": 157, "0497": 157, "6039": 157, "562555148601": 157, "6807": 157, "1182": 157, "575007133567": 157, "2500": 157, "646947170119": 157, "8463": 157, "988244029254": 157, "0154": 157, "006409130892": 157, "012109497129": 157, "7439": 157, "7318": 157, "214954330977": 157, "8376": 157, "6226": 157, "358225650149": 157, "4621": 157, "1038": 157, "516935149280": 157, "2338": 157, "7169": 157, "559910452611": 157, "7351": 157, "772263980150": 157, "6089": 157, "8366": 157, "848681272947": 157, "8918": 157, "860797635325": 157, "1548": 157, "010629463152": 157, "9445": 157, "9339": 157, "30e": 157, "39e": 157, "64e": 157, "478": 157, "21e": 157, "050468559sec": 157, "263423651002": 157, "197": 157, "4758": 157, "6208": 157, "8331": 157, "0929": 157, "449245086199": 157, "192": 157, "6394": 157, "1567": 157, "3469": 157, "7102": 157, "3802": 157, "6490": 157, "590770427166": 157, "163": 157, "3285": 157, "5146": 157, "0118": 157, "681559754153": 157, "0648": 157, "3745": 157, "7578": 157, "275900856601": 157, "149": 157, "6129": 157, "5051": 157, "8420": 157, "1058": 157, "1054": 157, "1973": 157, "0612": 157, "358955903603": 157, "5446": 157, "2313": 157, "0896": 157, "2483": 157, "4566": 157, "4574": 157, "2985": 157, "565727381820": 157, "8880": 157, "8871": 157, "6182": 157, "4916": 157, "1032": 157, "847610149338": 157, "2891": 157, "1092": 157, "080373076564": 157, "136": 157, "3334": 157, "1936": 157, "4467": 157, "305117626672": 157, "8998": 157, "1243": 157, "7190": 157, "0107": 157, "598787335889": 157, "1572": 157, "2711": 157, "8295": 157, "0379": 157, "0767": 157, "705710728654": 157, "127": 157, "2787": 157, "3844": 157, "9574": 157, "0077": 157, "0153": 157, "706714569635": 157, "7705": 157, "5410": 157, "6048": 157, "0891": 157, "1670": 157, "0105": 157, "142853691691": 157, "122": 157, "4341": 157, "1594": 157, "4507": 157, "4254": 157, "0968": 157, "1777": 157, "0551": 157, "345171461641": 157, "9298": 157, "3284": 157, "9130": 157, "380202448275": 157, "3185": 157, "0072": 157, "0134": 157, "532185529372": 157, "117": 157, "6662": 157, "1361": 157, "2701": 157, "961111829456": 157, "3750": 157, "4577": 157, "006265568913": 157, "112": 157, "2087": 157, "1841": 157, "3866": 157, "4769": 157, "0228": 157, "2758": 157, "155437435171": 157, "8796": 157, "1941": 157, "9183": 157, "354888643565": 157, "4008": 157, "1069": 157, "437094056818": 157, "2404": 157, "3927": 157, "1960": 157, "638173234494": 157, "8946": 157, "5919": 157, "732444595895": 157, "2225": 157, "2548": 157, "7449": 157, "0081": 157, "0068": 157, "734880568886": 157, "1891": 157, "4068": 157, "8610": 157, "0919": 157, "0852": 157, "0129": 157, "995510740546": 157, "5211": 157, "2257": 157, "7513": 157, "0710": 157, "0366": 157, "032056653076": 157, "3251": 157, "8029": 157, "0959": 157, "0421": 157, "050707029808": 157, "2568": 157, "0545": 157, "371078112666": 157, "1242": 157, "0996": 157, "3708": 157, "0844": 157, "1555": 157, "1688": 157, "410152042692": 157, "4759": 157, "1348": 157, "0727": 157, "529724263559": 157, "2823": 157, "7738": 157, "0293": 157, "0569": 157, "031157884288": 157, "0116": 157, "5672": 157, "5476": 157, "2055": 157, "3772": 157, "9922": 157, "3168": 157, "196624088841": 157, "0341": 157, "1171": 157, "0510": 157, "218258725211": 157, "1141": 157, "7973": 157, "8633": 157, "1979": 157, "3641": 157, "9170": 157, "2970": 157, "457047828836": 157, "0275": 157, "0064": 157, "490151810180": 157, "6582": 157, "3693": 157, "5374": 157, "528015334159": 157, "4881": 157, "1556": 157, "0833": 157, "587222121225": 157, "2775": 157, "7051": 157, "9283": 157, "3895": 157, "0582": 157, "3522": 157, "696396050091": 157, "8132": 157, "4023": 157, "5191": 157, "1061": 157, "0964": 157, "1916": 157, "0573": 157, "814789502945": 157, "2527": 157, "3399": 157, "7778": 157, "1569": 157, "0316": 157, "838303499684": 157, "2382": 157, "2422": 157, "107197557259": 157, "5217": 157, "2243": 157, "4076": 157, "229723389708": 157, "7097": 157, "9747": 157, "5200": 157, "2205": 157, "4255": 157, "400741691280": 157, "3325": 157, "9191": 157, "8508": 157, "3423": 157, "7193": 157, "8183": 157, "597323063058": 157, "2609": 157, "5396": 157, "3782": 157, "2029": 157, "1842": 157, "0659": 157, "644745879643": 157, "8299": 157, "3044": 157, "4895": 157, "764532294447": 157, "7550": 157, "5193": 157, "5098": 157, "3068": 157, "4177": 157, "1511": 157, "775361319289": 157, "1449": 157, "3160": 157, "6856": 157, "5553": 157, "2306": 157, "3788": 157, "806593903101": 157, "3404": 157, "1638": 157, "6977": 157, "0198": 157, "0152": 157, "931630723562": 157, "4280": 157, "5512": 157, "1656": 157, "1646": 157, "3069": 157, "1487": 157, "192869086357": 157, "7684": 157, "4073": 157, "9828": 157, "3054": 157, "1640": 157, "0447": 157, "241705283514": 157, "4825": 157, "2859": 157, "1067": 157, "353381070589": 157, "3474": 157, "4780": 157, "4720": 157, "1454": 157, "1438": 157, "2680": 157, "1137": 157, "0428": 157, "389211815203": 157, "6996": 157, "2628": 157, "5732": 157, "0174": 157, "489270308201": 157, "4245": 157, "7859": 157, "2911": 157, "6897": 157, "1426": 157, "8131": 157, "635680589536": 157, "3143": 157, "1649": 157, "8436": 157, "0108": 157, "0143": 157, "767401978124": 157, "2352": 157, "0245": 157, "0136": 157, "834088721770": 157, "6456": 157, "1298": 157, "2398": 157, "1570": 157, "979461296498": 157, "3088": 157, "2473": 157, "2123": 157, "0639": 157, "182863123888": 157, "6753": 157, "1710": 157, "0370": 157, "0697": 157, "0355": 157, "228828115494": 157, "0371": 157, "1830": 157, "245587424440": 157, "0140": 157, "0432": 157, "0771": 157, "0408": 157, "0163": 157, "278081451858": 157, "0075": 157, "5924": 157, "3218": 157, "4232": 157, "8154": 157, "3252": 157, "682082184780": 157, "9054": 157, "4007": 157, "792823453933": 157, "2099": 157, "2556": 157, "6726": 157, "7393": 157, "1693": 157, "6710": 157, "955386049350": 157, "6553": 157, "3785": 157, "0164": 157, "973898716271": 157, "7832": 157, "5101": 157, "6473": 157, "1472": 157, "5137": 157, "2136": 157, "207005664713": 157, "0521": 157, "4690": 157, "3142": 157, "0332": 157, "284934242963": 157, "9927": 157, "9299": 157, "1774": 157, "1768": 157, "0749": 157, "334356736325": 157, "6184": 157, "4856": 157, "450796710149": 157, "8597": 157, "4693": 157, "1070": 157, "1962": 157, "506559564602": 157, "4276": 157, "5777": 157, "4987": 157, "1498": 157, "2747": 157, "5274": 157, "2262": 157, "658448328795": 157, "9655": 157, "7804": 157, "0208": 157, "0351": 157, "832222921433": 157, "8664": 157, "1237": 157, "1579": 157, "4499": 157, "4506": 157, "8353": 157, "4820": 157, "021387353089": 157, "8688": 157, "1177": 157, "9651": 157, "2335": 157, "4279": 157, "2872": 157, "5683": 157, "126425189453": 157, "4263": 157, "5427": 157, "8426": 157, "6951": 157, "3712": 157, "6209": 157, "280564384457": 157, "1717": 157, "4223": 157, "1432": 157, "0751": 157, "0478": 157, "0214": 157, "283982068773": 157, "4067": 157, "2314": 157, "3541": 157, "1062": 157, "2215": 157, "0949": 157, "0425": 157, "470647917508": 157, "1644": 157, "7621": 157, "1408": 157, "0243": 157, "0110": 157, "501034292140": 157, "3439": 157, "8493": 157, "0289": 157, "554177290448": 157, "8994": 157, "2396": 157, "5848": 157, "557197978771": 157, "3735": 157, "2901": 157, "1064": 157, "0364": 157, "0211": 157, "916704390859": 157, "8663": 157, "3752": 157, "3247": 157, "4154": 157, "1028": 157, "980757746026": 157, "7639": 157, "5804": 157, "3635": 157, "5734": 157, "1297": 157, "2407": 157, "4035": 157, "1877": 157, "036341604842": 157, "2324": 157, "2321": 157, "2413": 157, "1125": 157, "337643363604": 157, "7317": 157, "0166": 157, "0845": 157, "0112": 157, "0053": 157, "375432848465": 157, "9603": 157, "5194": 157, "1043": 157, "2406": 157, "1288": 157, "0745": 157, "387411690276": 157, "0199": 157, "429249581683": 157, "0586": 157, "5572": 157, "1865": 157, "5711": 157, "4194": 157, "600799803954": 157, "6622": 157, "2669": 157, "738325317148": 157, "5643": 157, "3932": 157, "4868": 157, "1108": 157, "2045": 157, "948589094460": 157, "8196": 157, "3256": 157, "1965": 157, "0203": 157, "0099": 157, "983406443167": 157, "5231": 157, "7447": 157, "1086": 157, "0145": 157, "079008421050": 157, "9249": 157, "3723": 157, "2028": 157, "1798": 157, "0885": 157, "083646573408": 157, "4328": 157, "4891": 157, "8382": 157, "0915": 157, "1542": 157, "1732": 157, "202989692083": 157, "5266": 157, "0391": 157, "419705422125": 157, "7498": 157, "3174": 157, "6475": 157, "1117": 157, "1102": 157, "0669": 157, "509800195898": 157, "6194": 157, "1189": 157, "6932": 157, "3714": 157, "515415611502": 157, "4548": 157, "1619": 157, "0209": 157, "0117": 157, "593706385430": 157, "6946": 157, "6498": 157, "7507": 157, "1239": 157, "0513": 157, "0188": 157, "283620723": 157, "328": 157, "26640969617e": 157, "job_1_stat": 157, "00446806469875": 157, "3248": 157, "5402": 157, "3429": 157, "1516": 157, "1066": 157, "4454": 157, "2050": 157, "9384": 157, "2191": 157, "1814": 157, "3822": 157, "2431": 157, "5358": 157, "1503": 157, "5001": 157, "4283": 157, "8441": 157, "1456": 157, "3472": 157, "9703": 157, "1845": 157, "9951": 157, "1473": 157, "6482": 157, "1868": 157, "2147": 157, "5535": 157, "5568": 157, "4765": 157, "5937": 157, "9804": 157, "1755": 157, "4180": 157, "2059": 157, "9548": 157, "4578": 157, "7901": 157, "7895": 157, "9342": 157, "6696": 157, "7964": 157, "2403": 157, "9897": 157, "3919": 157, "6348": 157, "3148": 157, "0618": 157, "7681": 157, "6521": 157, "7346": 157, "6078": 157, "7292": 157, "6320": 157, "8102": 157, "8265": 157, "0106": 157, "9392": 157, "2838": 157, "2309": 157, "0766": 157, "6494": 157, "5058": 157, "5404": 157, "4375": 157, "3660": 157, "3779": 157, "1346": 157, "4863": 157, "7863": 157, "6095": 157, "6321": 157, "4382": 157, "8636": 157, "0755": 157, "6596": 157, "1111": 157, "5463": 157, "8289": 157, "7387": 157, "0627": 157, "9144": 157, "6661": 157, "7073": 157, "7963": 157, "7065": 157, "7824": 157, "6276": 157, "3742": 157, "2506": 157, "3766": 157, "6495": 157, "4186": 157, "7575": 157, "2394": 157, "8084": 157, "6993": 157, "8205": 157, "8452": 157, "2040": 157, "5665": 157, "0662": 157, "5538": 157, "6962": 157, "8798": 157, "4293": 157, "5187": 157, "7584": 157, "6249": 157, "8276": 157, "6041": 157, "5380": 157, "0918": 157, "0204": 157, "1643": 157, "6076": 157, "6313": 157, "4334": 157, "2534": 157, "0799": 157, "4437": 157, "8596": 157, "3070": 157, "9618": 157, "4877": 157, "2902": 157, "0020705494": 157, "085568308": 157, "199813686901": 157, "149966224": 157, "1259487816": 157, "0643979164345": 157, "183102233": 157, "0830856173014": 157, "0331360088496": 157, "248482102": 157, "0178593731331": 157, "0653798694811": 157, "249359132": 157, "0151290032434": 157, "000877030216202": 157, "251505345": 157, "00316902860053": 157, "00214621286625": 157, "251335563": 157, "00439598524413": 157, "000169782599414": 157, "251637988": 157, "000892710689949": 157, "000302425525206": 157, "251646292": 157, "59060069316e": 157, "30334829516e": 157, "251646294": 157, "32906559211e": 157, "04829575523e": 157, "19171037063e": 157, "30551619199e": 157, "251646295": 157, "41304245235e": 157, "23350218928e": 157, "12495317294e": 157, "95585778076e": 157, "27911933483e": 157, "09494701773e": 157, "09494702e": 157, "27911933e": 157, "714180508": 157, "5452624665": 157, "9723078261": 157, "2032400628": 157, "2023544656": 157, "1803336366": 157, "1790632426": 157, "9919568882": 157, "9016303907": 157, "8967177728": 157, "8919200079": 157, "9472522819": 157, "7714496451": 157, "7557864284": 157, "5806225847": 157, "5794326008": 157, "5384359634": 157, "4327963488": 157, "4115911646": 157, "4076589861": 157, "4072282727": 157, "3558393387": 157, "2670710521": 157, "2509345353": 157, "0056571952": 157, "0867531963": 157, "0870268023": 157, "1378037104": 157, "1496892597": 157, "1945517554": 157, "2227581095": 157, "2321638214": 157, "3044052467": 157, "3734546410": 157, "4525747299": 157, "4815504594": 157, "5291839964": 157, "5513239728": 157, "5680135667": 157, "7010333633": 157, "7462432489": 157, "7524932563": 157, "7610971655": 157, "7848198248": 157, "8213619662": 157, "8391557910": 157, "8586635920": 157, "0090351356": 157, "0276061538": 157, "0469153573": 157, "0811167466": 157, "0847244859": 157, "2748601098": 157, "3650909365": 157, "4129245132": 157, "4372408780": 157, "6255836440": 157, "8651641973": 157, "9759184857": 157, "244286847414": 157, "0461309778123": 157, "127185037772": 157, "80836677": 157, "166652": 157, "9723": 157, "4478": 157, "2032": 157, "2024": 157, "6703": 157, "6558": 157, "5131": 157, "6379": 157, "5086": 157, "1791": 157, "6378": 157, "5081": 157, "9920": 157, "5136": 157, "4118": 157, "4097": 157, "1114": 157, "8967": 157, "2026": 157, "4115": 157, "1084": 157, "8919": 157, "4157": 157, "9473": 157, "9553": 157, "7714": 157, "4803": 157, "6937": 157, "8145": 157, "7558": 157, "4745": 157, "6891": 157, "1622": 157, "8082": 157, "5806": 157, "4482": 157, "0985": 157, "6415": 157, "5794": 157, "4493": 157, "6150": 157, "1052": 157, "6400": 157, "5384": 157, "4240": 157, "5776": 157, "0927": 157, "5993": 157, "4384": 157, "5649": 157, "0647": 157, "4946": 157, "3868": 157, "0723": 157, "4077": 157, "4430": 157, "5578": 157, "0566": 157, "4659": 157, "4460": 157, "5653": 157, "0613": 157, "4652": 157, "3558": 157, "4414": 157, "5429": 157, "4049": 157, "2671": 157, "3973": 157, "4664": 157, "0271": 157, "3090": 157, "3914": 157, "4595": 157, "2978": 157, "0057": 157, "2490": 157, "0259": 157, "3640": 157, "0456": 157, "3765": 157, "2038": 157, "1378": 157, "2729": 157, "1497": 157, "3467": 157, "0482": 157, "1946": 157, "1133": 157, "2228": 157, "2808": 157, "1246": 157, "0568": 157, "2322": 157, "2666": 157, "0517": 157, "3346": 157, "3264": 157, "1543": 157, "0498": 157, "3214": 157, "1427": 157, "0608": 157, "4526": 157, "1428": 157, "5667": 157, "4816": 157, "3849": 157, "6065": 157, "5292": 157, "3415": 157, "0720": 157, "5513": 157, "0897": 157, "6769": 157, "5680": 157, "1130": 157, "6823": 157, "7010": 157, "3643": 157, "1342": 157, "1266": 157, "8045": 157, "7462": 157, "3435": 157, "0989": 157, "7525": 157, "3741": 157, "8030": 157, "7611": 157, "4105": 157, "1578": 157, "1470": 157, "8668": 157, "7848": 157, "3753": 157, "1217": 157, "2578": 157, "7807": 157, "8214": 157, "4308": 157, "1626": 157, "1320": 157, "9576": 157, "8392": 157, "3740": 157, "1590": 157, "9387": 157, "8587": 157, "3709": 157, "2285": 157, "3985": 157, "1291": 157, "1827": 157, "0956": 157, "0276": 157, "2918": 157, "0229": 157, "0469": 157, "4113": 157, "1357": 157, "1339": 157, "0811": 157, "1987": 157, "0847": 157, "4056": 157, "2749": 157, "1072": 157, "4128": 157, "3460": 157, "0947": 157, "1598": 157, "4129": 157, "3314": 157, "0809": 157, "1788": 157, "4847": 157, "4372": 157, "3733": 157, "1226": 157, "4670": 157, "3929": 157, "1275": 157, "8298": 157, "3878": 157, "1149": 157, "0083": 157, "1464": 157, "9759": 157, "3805": 157, "0419": 157, "2084": 157, "447805": 157, "447831": 157, "513718": 157, "514032": 157, "513130": 157, "513425": 157, "508559": 157, "509001": 157, "508055": 157, "508143": 157, "411813": 157, "412154": 157, "111423": 157, "111440": 157, "108367": 157, "108368": 157, "100213": 157, "100216": 157, "955318": 157, "960029": 157, "814459": 157, "814756": 157, "808180": 157, "811943": 157, "641545": 157, "645517": 157, "639954": 157, "641516": 157, "599327": 157, "600366": 157, "494597": 157, "496135": 157, "454808": 157, "471742": 157, "465870": 157, "465441": 157, "465174": 157, "459773": 157, "404881": 157, "408298": 157, "309028": 157, "319599": 157, "297819": 157, "314219": 157, "125425": 157, "121672": 157, "205556": 157, "190906": 157, "203848": 157, "203966": 157, "240731": 157, "223554": 157, "266855": 157, "262613": 157, "296765": 157, "287357": 157, "322174": 157, "316587": 157, "334649": 157, "333835": 157, "426714": 157, "415666": 157, "491314": 157, "483664": 157, "566722": 157, "563106": 157, "606466": 157, "601465": 157, "656124": 157, "656342": 157, "676870": 157, "671104": 157, "682301": 157, "680566": 157, "804466": 157, "790510": 157, "864343": 157, "794931": 157, "803013": 157, "797541": 157, "866800": 157, "860207": 157, "780693": 157, "863069": 157, "957562": 157, "910609": 157, "938705": 157, "955085": 157, "887912": 157, "961864": 157, "095612": 157, "019240": 157, "022932": 157, "098975": 157, "188560": 157, "161490": 157, "198743": 157, "188278": 157, "151600": 157, "223123": 157, "412839": 157, "415626": 157, "456556": 157, "473005": 157, "484663": 157, "480471": 157, "467033": 157, "496723": 157, "829840": 157, "835975": 157, "146378": 157, "156691": 157, "208405": 157, "233251": 157, "981717734": 157, "96e": 157, "04e": 157, "95e": 157, "482": 157, "87e": 157, "731103287sec": 157, "818144274953": 157, "324": 157, "6464": 157, "700383803467": 157, "263": 157, "4065": 157, "160338379654": 157, "201": [157, 164, 168, 174, 186], "1197": 157, "9594": 157, "724265668358": 157, "184": 157, "2503": 157, "131417844210": 157, "173": 157, "7203": 157, "260458423364": 157, "9080": 157, "631543394233": 157, "162": 157, "5166": 157, "432092313285": 157, "147": 157, "0741": 157, "739020767009": 157, "141": 157, "7259": 157, "9869": 157, "868063186401": 157, "9033": 157, "895186988329": 157, "7561": 157, "8609": 157, "968190542032": 157, "4781": 157, "5099": 157, "217862738057": 157, "9420": 157, "269886499160": 157, "1303": 157, "8604": 157, "371990771595": 157, "132": 157, "9528": 157, "884802814828": 157, "0629": 157, "1781": 157, "108273903769": 157, "2767": 157, "365480657143": 157, "6468": 157, "2813": 157, "842904490656": 157, "8301": 157, "9872": 157, "876356598948": 157, "9552": 157, "898920646067": 157, "6234": 157, "003482183133": 157, "1302": 157, "042506156231": 157, "8179": 157, "089905396534": 157, "2457": 157, "1558": 157, "126230816244": 157, "2430": 157, "331272108259": 157, "6818": 157, "3505": 157, "508735747248": 157, "107": 157, "6907": 157, "618312094533": 157, "7221": 157, "704347183183": 157, "4985": 157, "7941": 157, "711718958807": 157, "4826": 157, "7709": 157, "948416609506": 157, "5662": 157, "970774401532": 157, "4957": 157, "5249": 157, "157545907923": 157, "211215681371": 157, "0990": 157, "8878": 157, "260441434391": 157, "0173": 157, "531466277603": 157, "8312": 157, "710559787058": 157, "5523": 157, "850544800578": 157, "5491": 157, "150170832345": 157, "7722": 157, "189696254018": 157, "4260": 157, "242730669189": 157, "6448": 157, "4020": 157, "364411234682": 157, "6325": 157, "2681": 157, "573118670494": 157, "9728": 157, "748499637787": 157, "6110": 157, "762662140950": 157, "6509": 157, "8883": 157, "000547357804": 157, "7152": 157, "073023204441": 157, "4922": 157, "089537874401": 157, "9462": 157, "8566": 157, "331561768616": 157, "8957": 157, "446504635648": 157, "7758": 157, "787761888354": 157, "5852": 157, "7974": 157, "799274070729": 157, "6763": 157, "8770": 157, "899144998368": 157, "7519": 157, "8527": 157, "911865306676": 157, "5240": 157, "6121": 157, "023612400470": 157, "7553": 157, "096982424193": 157, "5109": 157, "4140": 157, "281667023801": 157, "2658": 157, "9842": 157, "418273188636": 157, "6049": 157, "445957717729": 157, "0825": 157, "6365": 157, "702647139990": 157, "5938": 157, "755970297526": 157, "1026": 157, "794237212929": 157, "3890": 157, "5948": 157, "887784443830": 157, "9590": 157, "0713": 157, "927972286891": 157, "046005198006": 157, "2909": 157, "242258888105": 157, "9788": 157, "7366": 157, "320942318624": 157, "7016": 157, "463292257126": 157, "574264452737": 157, "598967393838": 157, "4442": 157, "714574093453": 157, "3848": 157, "038817566685": 157, "6233": 157, "5845": 157, "131114659345": 157, "5008": 157, "3697": 157, "162778797203": 157, "1407": 157, "9780": 157, "355343441573": 157, "3563": 157, "397706210723": 157, "8181": 157, "457811589560": 157, "9638": 157, "5059": 157, "605477532238": 157, "0655": 157, "775680793351": 157, "6533": 157, "8776": 157, "132657928380": 157, "5860": 157, "4533": 157, "196865665538": 157, "214602516957": 157, "1588": 157, "9442": 157, "249197808494": 157, "4812": 157, "2320": 157, "314048090542": 157, "6667": 157, "3526": 157, "435237257632": 157, "7055": 157, "501699434417": 157, "2721": 157, "7704": 157, "523702134461": 157, "7571": 157, "622429940186": 157, "8507": 157, "2283": 157, "628712152280": 157, "8444": 157, "002898680088": 157, "4834": 157, "071422138346": 157, "120040627454": 157, "4977": 157, "3777": 157, "322600842756": 157, "9881": 157, "6655": 157, "442816922447": 157, "2633": 157, "450489043883": 157, "4481": 157, "9976": 157, "625262453691": 157, "8605": 157, "2353": 157, "802692387602": 157, "1547": 157, "3520": 157, "849919455285": 157, "6859": 157, "8360": 157, "892712469765": 157, "9051": 157, "092955330632": 157, "9599": 157, "44e": 157, "480": 157, "556162212sec": 157, "277221403723": 157, "4903": 157, "7165": 157, "1500": 157, "3083": 157, "6309": 157, "0970": 157, "462618815466": 157, "191": 157, "6537": 157, "1601": 157, "3512": 157, "7136": 157, "3760": 157, "6507": 157, "1030": 157, "602964057434": 157, "7960": 157, "3267": 157, "5198": 157, "686029367839": 157, "0718": 157, "3739": 157, "7596": 157, "0172": 157, "0104": 157, "213989300135": 157, "5502": 157, "8440": 157, "1022": 157, "1982": 157, "0607": 157, "0122": 157, "428089555983": 157, "6174": 157, "2154": 157, "0736": 157, "4487": 157, "4152": 157, "639968781550": 157, "143": 157, "6430": 157, "8914": 157, "3213": 157, "4632": 157, "0980": 157, "950120029682": 157, "9652": 157, "3535": 157, "225926971429": 157, "3544": 157, "2517": 157, "438749684361": 157, "131": 157, "8942": 157, "0553": 157, "0532": 157, "562906736021": 157, "1006": 157, "2927": 157, "8303": 157, "0689": 157, "650345598570": 157, "1784": 157, "4040": 157, "9321": 157, "0195": 157, "808473575547": 157, "7917": 157, "4629": 157, "0729": 157, "0279": 157, "0067": 157, "164272538702": 157, "4605": 157, "1615": 157, "4310": 157, "0563": 157, "306594247822": 157, "120": 157, "9202": 157, "3493": 157, "9629": 157, "0125": 157, "516335512753": 157, "2341": 157, "0420": 157, "0186": 157, "536382573689": 157, "2579": 157, "3076": 157, "0147": 157, "952134699057": 157, "3861": 157, "8963": 157, "4817": 157, "108263548521": 157, "5456": 157, "4890": 157, "322889663396": 157, "0267": 157, "0649": 157, "394506015159": 157, "2516": 157, "4272": 157, "2843": 157, "0130": 157, "607925466269": 157, "0625": 157, "0185": 157, "0251": 157, "662795963860": 157, "9567": 157, "3447": 157, "6385": 157, "0123": 157, "0113": 157, "0176": 157, "756860002567": 157, "1405": 157, "4432": 157, "8268": 157, "0834": 157, "0943": 157, "1890": 157, "0515": 157, "0148": 157, "901558729543": 157, "3294": 157, "2544": 157, "0264": 157, "037040775788": 157, "4450": 157, "0131": 157, "112288296278": 157, "7554": 157, "0530": 157, "1628": 157, "0363": 157, "150320215136": 157, "6356": 157, "1925": 157, "6778": 157, "1210": 157, "369737882802": 157, "4381": 157, "4057": 157, "0168": 157, "1299": 157, "443950433078": 157, "1232": 157, "3008": 157, "9801": 157, "2044": 157, "0526": 157, "0516": 157, "0157": 157, "548577041961": 157, "2881": 157, "7816": 157, "0165": 157, "0300": 157, "0644": 157, "976553297251": 157, "9763": 157, "5347": 157, "5344": 157, "8834": 157, "1992": 157, "3724": 157, "9588": 157, "3048": 157, "206284012300": 157, "9571": 157, "7836": 157, "2502": 157, "275217384893": 157, "3481": 157, "3819": 157, "0382": 157, "0967": 157, "560399064694": 157, "5229": 157, "1776": 157, "1401": 157, "0159": 157, "599049754541": 157, "3681": 157, "5395": 157, "0070": 157, "606935903295": 157, "3205": 157, "1847": 157, "2668": 157, "693115965999": 157, "6066": 157, "3413": 157, "6668": 157, "0795": 157, "2459": 157, "5114": 157, "1716": 157, "706534777518": 157, "7431": 157, "4844": 157, "0132": 157, "0935": 157, "2304": 157, "887476927375": 157, "3568": 157, "7653": 157, "1354": 157, "959330130472": 157, "8859": 157, "2090": 157, "1355": 157, "0082": 157, "137623956323": 157, "5045": 157, "4702": 157, "263535336240": 157, "1826": 157, "7262": 157, "6452": 157, "0600": 157, "7692": 157, "7892": 157, "426650670780": 157, "4878": 157, "9303": 157, "9914": 157, "0423": 157, "3762": 157, "7543": 157, "4649": 157, "8712": 157, "592853690428": 157, "8169": 157, "3343": 157, "5583": 157, "0202": 157, "0146": 157, "691717588702": 157, "9718": 157, "5125": 157, "2486": 157, "0979": 157, "0752": 157, "864091648669": 157, "7752": 157, "6354": 157, "5465": 157, "8148": 157, "8273": 157, "3013": 157, "882187874598": 157, "3229": 157, "7077": 157, "4074": 157, "1486": 157, "928613007808": 157, "4786": 157, "5076": 157, "1771": 157, "1686": 157, "3305": 157, "1690": 157, "973168211412": 157, "5399": 157, "1903": 157, "0835": 157, "0422": 157, "1304": 157, "0258": 157, "305042766790": 157, "8843": 157, "4161": 157, "9954": 157, "1176": 157, "3718": 157, "1336": 157, "316311114506": 157, "3832": 157, "9764": 157, "4515": 157, "2637": 157, "407588894006": 157, "8081": 157, "3376": 157, "7381": 157, "438495104255": 157, "4750": 157, "1188": 157, "1284": 157, "617223788023": 157, "5720": 157, "8477": 157, "8025": 157, "0880": 157, "2557": 157, "6227": 157, "9724": 157, "7547": 157, "776849875525": 157, "5868": 157, "1571": 157, "9670": 157, "0565": 157, "903027841707": 157, "9829": 157, "928636719952": 157, "6431": 157, "6451": 157, "3596": 157, "5481": 157, "2226": 157, "3758": 157, "1467": 157, "161317413483": 157, "8233": 157, "0397": 157, "2694": 157, "0782": 157, "165981716060": 157, "2849": 157, "2737": 157, "257142990328": 157, "1329": 157, "9278": 157, "8036": 157, "2305": 157, "2933": 157, "0407": 157, "0561": 157, "284808123870": 157, "9693": 157, "3885": 157, "0839": 157, "390720476120": 157, "9678": 157, "4380": 157, "0151": 157, "5202": 157, "3658": 157, "4316": 157, "1733": 157, "713529772272": 157, "0097": 157, "904014962337": 157, "4277": 157, "3124": 157, "8361": 157, "8046": 157, "1723": 157, "3501": 157, "988094288098": 157, "8123": 157, "4239": 157, "1363": 157, "1748": 157, "2288": 157, "0952": 157, "034095975148": 157, "8272": 157, "3359": 157, "1290": 157, "0240": 157, "214715383253": 157, "9047": 157, "4888": 157, "1186": 157, "0735": 157, "292747174785": 157, "2318": 157, "5095": 157, "298616204968": 157, "9645": 157, "9272": 157, "2415": 157, "1285": 157, "2594": 157, "1421": 157, "448991088647": 157, "2748": 157, "3041": 157, "2163": 157, "0414": 157, "1116": 157, "520647809135": 157, "5430": 157, "8686": 157, "2297": 157, "3618": 157, "4027": 157, "715314073744": 157, "9460": 157, "7390": 157, "2562": 157, "1418": 157, "836298783159": 157, "9617": 157, "0960": 157, "3664": 157, "7235": 157, "8215": 157, "087259572581": 157, "9242": 157, "9318": 157, "2892": 157, "3808": 157, "2140": 157, "144849492379": 157, "4378": 157, "5461": 157, "8390": 157, "0716": 157, "6575": 157, "3898": 157, "5893": 157, "2620": 157, "320320702132": 157, "2169": 157, "5587": 157, "4553": 157, "1445": 157, "362325034040": 157, "4927": 157, "1908": 157, "1537": 157, "1104": 157, "2310": 157, "0892": 157, "550409183279": 157, "2870": 157, "6684": 157, "4050": 157, "0905": 157, "0626": 157, "0121": 157, "569586899643": 157, "3662": 157, "3965": 157, "0930": 157, "0308": 157, "612252891394": 157, "9586": 157, "2384": 157, "5847": 157, "645266375804": 157, "2065": 157, "3843": 157, "9456": 157, "0524": 157, "951259034699": 157, "3852": 157, "3290": 157, "4663": 157, "2319": 157, "2726": 157, "045930752231": 157, "8021": 157, "5401": 157, "5850": 157, "094894470989": 157, "5918": 157, "7306": 157, "4131": 157, "2315": 157, "319493090348": 157, "6091": 157, "7397": 157, "0489": 157, "0392": 157, "374810351153": 157, "4658": 157, "0361": 157, "410446281934": 157, "5873": 157, "1964": 157, "4296": 157, "2052": 157, "2272": 157, "1081": 157, "519116513732": 157, "1591": 157, "1367": 157, "0196": 157, "2428": 157, "2491": 157, "1191": 157, "715914892807": 157, "7890": 157, "3365": 157, "0232": 157, "0155": 157, "812982932673": 157, "6717": 157, "5817": 157, "5028": 157, "1235": 157, "2060": 157, "3105": 157, "1507": 157, "937306936555": 157, "9168": 157, "1669": 157, "0617": 157, "1065": 157, "0074": 157, "973429692381": 157, "9806": 157, "0914": 157, "1517": 157, "0779": 157, "070715566547": 157, "7666": 157, "0714": 157, "0969": 157, "0269": 157, "134450706712": 157, "8790": 157, "3427": 157, "1515": 157, "0747": 157, "218039740144": 157, "3475": 157, "0372": 157, "0381": 157, "515749852788": 157, "8380": 157, "3199": 157, "1120": 157, "1115": 157, "0730": 157, "0367": 157, "551625149065": 157, "6403": 157, "6408": 157, "1019": 157, "2932": 157, "1384": 157, "588338335085": 157, "6873": 157, "6637": 157, "2899": 157, "614077112944": 157, "5955": 157, "2332": 157, "2146": 157, "1277": 157, "0182": 157, "686485973": 157, "spectra": 157, "oscil": 157, "strength": 157, "def": 157, "getenergi": 157, "region_0": 157, "qmdata": 157, "bse_singlet": 157, "flatten": 157, "trans_sort": 157, "getoscil": 157, "transdip": 157, "transition_dipol": 157, "append": 157, "osc": 157, "getspectrum": 157, "2114": 157, "spectrum_stat": 157, "spectrum_vacuum": 157, "rcparam": 157, "figsiz": 157, "vline": 157, "xlabel": 157, "ylabel": 157, "intens": 157, "legend": 157, "ch4": 158, "spectrum": [158, 160, 191, 203], "qmmm": [158, 160, 165, 187, 191, 198, 199], "neighborlist": [158, 160, 191, 201], "reorgan": [158, 167], "kinect": 158, "kmc": [158, 176, 190], "major": 159, "nearli": 159, "pseudopotenti": 159, "libxtp": 159, "unittest": 159, "ctest": 159, "lastli": 159, "seen": 159, "webpag": 159, "watch": 159, "video": 159, "basis_set": 159, "qmmapper": 159, "aobasi": 159, "matric": [159, 162, 164, 168, 174, 186], "libxc": 159, "self": [159, 162, 164, 168, 174, 186], "consisten": 159, "dftengin": 159, "wrap": 159, "qmpackag": [159, 162, 164, 168, 174, 180, 186], "xtpdft": [159, 162, 164, 168, 174, 186], "factori": 159, "build": [159, 185], "testvector": 159, "optionshandl": 159, "optionhandl": 159, "subpackag": 159, "useropt": 159, "stateappl": 159, "Their": 159, "statesav": 159, "hdf5interfac": 159, "checkpointwrit": 159, "checkpointread": 159, "votca_xtp_config": 159, "cubla": 159, "cudamatrix": 159, "ownwership": 159, "gpumemori": 159, "openmp_cuda": 159, "xtpapplic": 159, "hop": [160, 172], "ASE": 160, "parser": 160, "caclul": 160, "synopsi": [160, 191], "kmclifetim": [160, 191, 201], "vaverag": [160, 191, 201], "apdft": [160, 191, 203], "densityanalysi": [160, 187, 191, 199, 203], "diabat": [160, 191, 203], "excitoncoupl": [160, 191, 203], "log2mp": [160, 191, 203], "molpol": [160, 191, 203], "orb2fchk": [160, 191, 203], "orb2mol": [160, 191, 203], "mol2orb": [160, 191, 203], "gpu_benchmark": [160, 191, 203], "xtp_autogen_map": 160, "xtp_basisset": [160, 192], "xtp_update_mapfil": [160, 204], "xtp_qmmm2qm": [160, 199], "xtp_modify_jobfil": [160, 196], "electrostat": 161, "thrown": [161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "xcoars": [161, 162, 164, 168, 174, 184, 186], "xfine": [161, 162, 164, 168, 174, 184, 186], "atomid": [161, 186], "ecp": [162, 164, 168, 174, 186], "bool": [162, 163, 164, 165, 166, 168, 169, 170, 172, 174, 175, 182, 186], "scratch": [162, 164, 168, 174, 186], "polaris": [162, 164, 168, 174, 180, 186], "dipole_spac": [162, 164, 168, 174, 186], "float": [162, 164, 166, 168, 169, 170, 172, 174, 175, 176, 180, 181, 184, 186, 188], "temporary_fil": [162, 164, 168, 174, 186], "convergence_tight": [162, 164, 168, 174, 186], "tight": [162, 164, 168, 174, 186], "verytight": [162, 164, 168, 174, 186], "cleanup": [162, 164, 168, 174, 186], "fileextens": [162, 164, 168, 171, 174, 186], "dft_in_dft": [162, 164, 168, 174, 186], "activeatom": [162, 164, 168, 174, 186], "mulliken": [162, 164, 168, 174, 184, 186], "popul": [162, 164, 168, 174, 186], "truncate_basi": [162, 164, 168, 174, 186], "truncation_threshold": [162, 164, 168, 174, 186], "inact": [162, 164, 168, 174, 186], "screening_ep": [162, 164, 168, 174, 186], "fock_matrix_reset": [162, 164, 168, 174, 186], "fock": [162, 164, 168, 174, 186], "reset": [162, 164, 168, 174, 186], "integration_grid": [162, 164, 168, 174, 186], "accelert": [162, 164, 168, 174, 186], "diis_start": [162, 164, 168, 174, 186], "adiis_start": [162, 164, 168, 174, 186], "diis_length": [162, 164, 168, 174, 186], "diis_maxout": [162, 164, 168, 174, 186], "exceed": [162, 164, 168, 174, 186], "levelshift_end": [162, 164, 168, 174, 186], "dftcoupl": [162, 174], "criterium": [162, 169, 174], "leva": [162, 174], "levb": [162, 174], "moleculea": [162, 164, 169, 174], "moleculeb": [162, 169, 174], "dimerab": 162, "centroid": 163, "tensor": 163, "difference_to_groundst": 163, "ground": [163, 168, 184, 186], "mpsfile": 164, "embed": 164, "rpamax": [164, 168, 174, 186], "qpmin": [164, 168, 174, 186], "lowest": [164, 168, 174, 186, 188], "qpmax": [164, 168, 174, 186], "highest": [164, 168, 174, 186, 188], "bsemin": [164, 168, 174, 186], "bsemax": [164, 168, 174, 186], "ignore_corelevel": [164, 168, 174, 186], "evgw": [164, 168, 174, 186], "scissor_shift": [164, 168, 174, 186], "preshift": [164, 168, 174, 186], "unoccupi": [164, 168, 169, 174, 186], "sigma_integr": [164, 168, 174, 186], "cda": [164, 168, 174, 186], "green": [164, 168, 174, 186], "contour": [164, 168, 174, 186], "deform": [164, 168, 174, 186], "quadrature_schem": [164, 168, 174, 186], "legendr": [164, 168, 174, 186], "quadratur": [164, 168, 174, 186], "hermit": [164, 168, 174, 186], "laguerr": [164, 168, 174, 186], "quadrature_ord": [164, 168, 174, 186], "qp_solver": [164, 168, 174, 186], "fixedpoint": [164, 168, 174, 186], "qp_grid_step": [164, 168, 174, 186], "qp_grid_spac": [164, 168, 174, 186], "qp_sc_max_it": [164, 168, 174, 186], "sc_max_it": [164, 168, 174, 186], "mixing_ord": [164, 168, 174, 186], "plain": [164, 168, 174, 186], "anderson": [164, 168, 174, 186], "sc_limit": [164, 168, 174, 186], "mixing_alpha": [164, 168, 174, 186], "rebuild_3c_freq": [164, 168, 174, 186], "3c": [164, 168, 174, 186], "sigma_plot": [164, 168, 174, 186], "qpenergies_sigma": [164, 168, 174, 186], "usetda": [164, 168, 174, 186], "tda": [164, 168, 174, 186], "dyn_screen_max_it": [164, 168, 174, 186], "dyn_screen_tol": [164, 168, 174, 186], "ohlsen": [164, 168, 174, 186], "loos": [164, 168, 174, 186], "strict": [164, 168, 174, 186], "lapack": [164, 168, 174, 186], "maxit": [164, 168, 174, 186], "use_hqp_offdiag": [164, 168, 174, 186], "print_weight": [164, 168, 174, 186], "wf": [164, 168, 174, 186], "fragment": [164, 165, 168, 174, 184, 186, 194, 195], "pm": [164, 186], "convergence_limit": [164, 186], "unitari": [164, 186], "jacobi": [164, 186], "sweep": [164, 186], "logging_fil": 164, "archivea": 164, "archiveb": 164, "adiabat": 165, "orb_fil": 165, "orb_file2": 165, "er": 165, "gmh": 165, "fcd": 165, "state_idx_1": 165, "state_idx_2": 165, "qmtype": 165, "use_ri": 165, "stare": 165, "e2": 165, "resolution_pair": 166, "resolution_spati": 166, "output_energy_landscap": 166, "landscap": 166, "match_pattern": 166, "regex": 166, "distancemod": 166, "do_distance_mod": 166, "centerofmass": 166, "reorganos": 167, "discharg": 167, "votca_map": [168, 173, 174, 178, 186], "esp_opt": 168, "transitionst": [168, 184], "loewdin": [168, 184], "gridsiz": [168, 184], "gdma": [168, 184], "indec": [168, 184], "conditionnumb": [168, 184], "use_class": 169, "initio": 169, "mpsa": 169, "mpsb": 169, "use_perturb": [169, 174], "occlevel": [169, 174], "occupi": [169, 174], "ctstate": [169, 174], "unocclevel": [169, 174], "orbitalsa": 169, "orbitalsb": 169, "orbitalsab": 169, "cube": 170, "cubefil": 170, "pad": 170, "xstep": 170, "gridpoint": 170, "ystep": 170, "zstep": 170, "diff2g": [170, 182], "groundstat": [170, 182], "substract": 170, "benchmark": 171, "gpu_benchmark_data": 171, "repetit": 171, "j2": 172, "resolution_spac": 172, "do_pairtyp": 172, "pairtyp": 172, "excitoncl": 172, "do_resolution_spati": 172, "dcv5t": [173, 174], "linker_nam": 174, "serv": 174, "lifetimefil": 175, "lifetim": 175, "ratefil": [175, 176, 190], "trajectoryfil": [175, 176], "numberofinsert": 175, "seed": [175, 176], "initialis": [175, 176], "numberofcarri": [175, 176], "injectionpattern": [175, 176], "injectionmethod": [175, 176], "randomli": [175, 176], "possibli": [175, 176], "speed": [175, 176], "kelvin": [175, 176], "occfil": [175, 176, 190], "maxrealtim": [175, 176], "1e10": [175, 176], "clocktim": [175, 176], "carrierenergi": 175, "outputstep": 175, "wish": 176, "consider": 176, "qm_state": 178, "mp_state": 178, "md_pdbfile": 178, "md_segment": 178, "qm_pdbfile": 178, "qm_segment": 178, "mp_pdbfile": 178, "mp_segment": 178, "molden": [179, 183], "polarisibilit": 180, "tolerance_energi": [180, 186], "5e": [180, 186], "tolerance_dipol": [180, 186], "interior": [180, 186], "syst": [180, 186], "max_it": [180, 186], "500": [180, 186], "exp_damp": [180, 186], "thole": [180, 186], "target_polaris": 180, "pxx": 180, "pxy": 180, "pxz": 180, "pyi": 180, "pyz": 180, "pzz": 180, "fchk": 182, "s4": 182, "esp2multipol": 184, "xtpoption": 185, "handler": 185, "frequent": 185, "str": 185, "xc": 185, "ase": 185, "wat": 185, "h2o": 185, "pyxtp": 185, "pbe": 185, "attach": 185, "get_potential_energi": 185, "monoxid": 185, "rattl": 185, "wich": 185, "select_forc": 185, "quasinewton": 185, "io": 185, "dyn": 185, "fmax": 185, "use_gs_for_ex": 186, "track": 186, "dftcalcul": 186, "oscillatorstrength": 186, "localis": 186, "definiton": 186, "chargetransf": 186, "ct": 186, "grid_for_potenti": 186, "influenc": 186, "om": 186, "extgrid": 186, "tolerance_dens": 186, "tolerance_density_max": 186, "consecut": 186, "s3": 186, "orfil": 186, "explicit_seg": 186, "basissetfil": [187, 192], "nwchem": [187, 192], "turbomol": [187, 192], "outputvotca": [187, 192], "turbobasi": [187, 192], "turbomolebasisset": [187, 192], "s_input": [187, 204], "sout": [187, 204], "s_output": [187, 204], "subset": [187, 196], "j_input": [187, 196], "j_output": [187, 196], "job_id": [187, 196], "selector": [187, 196], "behind": [187, 196], "lorentzian": 188, "ascii": 188, "width": 188, "datapoint": 188, "wavelength": 188, "minexc": 188, "maxexc": 188, "makeseg": [194, 195], "heavi": [197, 198], "duti": [197, 198], "ompthread": [197, 198], "host": [197, 198], "pc1": [197, 198], "234": [197, 198], "stat": [197, 198], "maxjob": [197, 198]}, "objects": {}, "objtypes": {}, "objnames": {}, "titleterms": {"The": [0, 5], "architectur": [0, 159], "votca": [0, 2, 4, 5, 149, 156, 157, 159], "code": [1, 2, 159], "conduct": 1, "our": 1, "pledg": 1, "standard": 1, "respons": 1, "scope": 1, "enforc": 1, "attribut": 1, "develop": [2, 3, 32], "contributor": [2, 4], "guid": [2, 4], "report": 2, "bug": 2, "format": [2, 33], "doxygen": 2, "document": [2, 149, 153], "dev": 2, "tool": [2, 5, 150], "continu": [2, 36], "integr": [2, 36, 147], "github": 2, "action": 2, "make": 2, "releas": [2, 3], "name": [2, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "cpp": 2, "resourc": 2, "rule": 2, "file": [2, 5, 33, 36, 37, 38, 154, 156, 157], "includ": 2, "header": 2, "auto": 2, "class": 2, "get": 2, "set": [2, 33, 38, 155, 156, 157], "function": [2, 36], "pointer": 2, "gener": [2, 3, 36, 37, 156, 157], "specif": 2, "index": [2, 4], "id": [2, 4], "unit": [2, 4], "test": 2, "style": 2, "clang": 2, "autopep8": 2, "autom": 2, "comment": 2, "fail": 2, "build": [2, 3, 5, 153], "instal": [3, 5, 185], "sourc": 3, "instruct": 3, "depend": 3, "resolv": 3, "found": 3, "error": 3, "common": 3, "cmake": 3, "flag": 3, "other": [3, 5, 36], "perform": 3, "advic": 3, "intel": 3, "processor": 3, "amd": 3, "cuda": [3, 159], "support": [3, 159], "packag": [3, 6], "variou": 3, "linux": 3, "distribut": [3, 36], "fedora": 3, "cento": 3, "opensus": 3, "sle": 3, "debian": 3, "ubuntu": 3, "gentoo": 3, "spack": 3, "version": 3, "option": [3, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 36, 38, 42, 47, 49, 51, 52, 58, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 135, 151, 152, 154, 159, 185, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "conda": 3, "forg": 3, "docker": 3, "freebsd": 3, "link": 3, "undefin": 3, "refer": [3, 38, 151, 187], "gcc": 3, "mkl": 3, "symbol": 3, "intern": [4, 36], "languag": 4, "type": 4, "csg": [5, 32], "tutori": [5, 156, 157, 158], "us": [5, 6, 154, 155, 156, 157], "manual": [5, 32, 150, 160], "run": [5, 36, 37, 154, 159], "gromac": [5, 6, 156, 157], "input": [5, 33, 36, 154], "md": 5, "simul": [5, 155], "program": [5, 36, 38, 151, 187], "espresso": [5, 6], "lammp": [5, 6, 155, 157], "map": [5, 33, 38, 147, 156, 157], "an": [5, 37], "atomist": 5, "trajectori": [5, 33], "onto": 5, "coars": [5, 37], "grain": [5, 37], "spc": 5, "e": 5, "water": 5, "iter": [5, 36, 147], "boltzmann": [5, 36, 147], "invers": [5, 27, 36, 38, 147], "ibi": 5, "calcul": [5, 154, 156, 157, 159, 185, 191], "rdf": 5, "mont": [5, 36, 147, 155], "carlo": [5, 36, 147, 155], "imc": 5, "rel": [5, 36, 147], "entropi": [5, 36, 147], "re": 5, "minim": 5, "forc": [5, 36, 147], "match": [5, 36, 147], "fm": 5, "cg": 5, "3bodi": 5, "sw": 5, "interact": [5, 36, 37, 147, 154, 156, 157], "visual": 5, "updat": [5, 36], "liquid": 5, "methanol": 5, "hexan": 5, "all": 5, "non": [5, 37, 147], "bond": [5, 37, 147], "onli": 5, "togeth": 5, "regular": [5, 36, 147], "method": [5, 36, 147], "addit": 5, "advanc": [5, 6, 33, 36, 153], "topic": [5, 6], "extend": 5, "script": [5, 38], "framework": 5, "write": [5, 153], "analysi": [5, 36, 156, 157], "custom": 6, "extern": 6, "dl_poli": 6, "gnuplot": 6, "interfac": [6, 154, 156, 157, 185], "bibliographi": 7, "synopsi": [8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "descript": [8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "exampl": [9, 12, 18, 19, 27, 37, 38, 51, 52, 64, 67, 100, 121, 126, 128, 129, 134, 135], "add_pot": [27, 38], "pl": [27, 38], "add_pot_gener": [27, 38], "sh": [27, 38], "calc_density_gener": [27, 38], "calc_kbint": [27, 38], "calc_pressure_gromac": [27, 38], "calc_pressure_lammp": [27, 38], "calc_rdf_gener": [27, 38], "calc_target_rdf_gener": [27, 38], "check_csg_xml": [27, 38], "py": [27, 38], "clean_gener": [27, 38], "cma_processor": [27, 38], "convergence_check_default": [27, 38], "dist_adjust": [27, 38], "dist_boltzmann_invert": [27, 38], "dummi": [27, 38], "functions_common": [27, 38], "functions_dlpoli": [27, 38], "functions_genericsim": [27, 38], "functions_gromac": [27, 38], "iie": [27, 38], "imc_stat_gener": [27, 38], "initialize_step_gener": [27, 38], "initialize_step_genericsim": [27, 38], "initialize_step_optim": [27, 38], "initialize_step_r": [27, 38], "kbibi_ramp_correct": [27, 38], "lj_126": [27, 38], "merge_t": [27, 38], "optimizer_parameters_to_potenti": [27, 38], "optimizer_prepare_st": [27, 38], "optimizer_state_to_map": [27, 38], "optimizer_state_to_potenti": [27, 38], "optimizer_target_dens": [27, 38], "optimizer_target_pressur": [27, 38], "optimizer_target_rdf": [27, 38], "post_add": [27, 38], "post_add_singl": [27, 38], "post_update_gener": [27, 38], "post_update_generic_singl": [27, 38], "post_update_re_singl": [27, 38], "postadd_acc_converg": [27, 38], "postadd_averag": [27, 38], "postadd_compress": [27, 38], "postadd_converg": [27, 38], "postadd_copyback": [27, 38], "postadd_dummi": [27, 38], "postadd_overwrit": [27, 38], "postadd_plot": [27, 38], "postadd_shift": [27, 38], "postadd_smooth_at_cut_off": [27, 38], "postupd_addlj": [27, 38], "postupd_cibi_correct": [27, 38], "postupd_extrapol": [27, 38], "postupd_ibi": [27, 38], "postupd_kbibi_correct": [27, 38], "postupd_pressur": [27, 38], "postupd_scal": [27, 38], "postupd_smooth": [27, 38], "postupd_splinesmooth": [27, 38], "potential_extrapol": [27, 38], "potential_shift": [27, 38], "potential_to_dlpoli": [27, 38], "potential_to_gener": [27, 38], "potential_to_gromac": [27, 38], "potential_to_lammp": [27, 38], "potentials_to_dlpoli": [27, 38], "potentials_to_gener": [27, 38], "pre_update_r": [27, 38], "prepare_gener": [27, 38], "prepare_generic_singl": [27, 38], "prepare_ii": [27, 38], "prepare_imc": [27, 38], "prepare_optim": [27, 38], "prepare_optimizer_singl": [27, 38], "prepare_r": [27, 38], "pressure_cor_simpl": [27, 38], "pressure_cor_wjk": [27, 38], "resample_target": [27, 38], "run_genericsim": [27, 38], "run_gromac": [27, 38], "simplex_downhill_processor": [27, 38], "table_averag": [27, 38], "table_change_flag": [27, 38], "table_combin": [27, 38], "table_dummi": [27, 38], "table_extrapol": [27, 38], "table_funct": [27, 38], "table_get_valu": [27, 38], "table_integr": [27, 38], "table_linearop": [27, 38], "table_scal": [27, 38], "table_smooth": [27, 38], "table_smooth_at_cut_off": [27, 38], "table_switch_bord": [27, 38], "table_to_tab": [27, 38], "table_to_xvg": [27, 38], "tables_jackknif": [27, 38], "tag_fil": [27, 38], "update_ibi": [27, 38], "update_ibi_pot": [27, 38], "update_ibi_singl": [27, 38], "update_ii": [27, 38], "update_imc": [27, 38], "update_imc_singl": [27, 38], "update_optim": [27, 38], "update_optimizer_singl": [27, 38], "update_r": [27, 38], "citat": 32, "copyright": 32, "verif": 33, "topologi": [33, 37, 38, 156, 157], "handl": 33, "tabl": [33, 37], "introduct": [34, 154, 193], "exclus": 36, "list": 36, "statist": 36, "tabul": 36, "potenti": [36, 37], "correl": 36, "output": 36, "extrapol": [36, 37], "three": [36, 147], "bodi": [36, 147], "stilling": [36, 147], "weber": [36, 147], "workflow": [36, 156, 157, 191], "control": 36, "how": [36, 159], "start": 36, "prepar": [36, 37], "process": [36, 37], "restart": 36, "consider": 36, "group": 36, "degre": [36, 147], "freedom": [36, 147], "equat": [36, 147], "closur": 36, "optim": [36, 185], "pressur": 36, "constraint": 36, "paramet": 36, "scale": 36, "averag": 36, "correct": 36, "simpl": 36, "kirkwood": 36, "buff": 36, "runtim": 36, "coordin": 36, "preliminari": 37, "note": [37, 154, 155, 156, 157], "post": 37, "clip": 37, "poorli": 37, "sampl": 37, "region": 37, "resampl": 37, "export": 37, "altern": 37, "csg_boltzmann": 38, "csg_call": 38, "csg_densiti": 38, "csg_dlptopol": 38, "csg_dump": 38, "csg_fmatch": 38, "csg_gmxtopol": 38, "csg_imc_solv": 38, "csg_invers": 38, "csg_map": 38, "csg_properti": 38, "csg_resampl": 38, "csg_reupdat": 38, "csg_stat": 38, "csgapp": 38, "csg_fluctuat": 38, "csg_orientcorr": 38, "csg_part_dist": 38, "csg_partial_rdf": 38, "csg_radii": 38, "csg_sphericalord": 38, "csg_traj_forc": 38, "theoret": 147, "background": [147, 189], "separ": 147, "welcom": 149, "": 149, "votca_properti": 151, "websit": 153, "local": 153, "rebuild": 153, "after": 153, "chang": 153, "edit": 153, "exist": 153, "page": 153, "new": 153, "theme": 153, "publish": 153, "your": [153, 154], "more": 153, "stuff": 153, "dft": [154, 189], "gwbse": 154, "energi": [154, 155, 156, 157], "ch4": 154, "requir": [154, 155, 156, 157], "xtp": [154, 156, 157, 158, 159, 160, 185], "command": [154, 156, 157], "line": [154, 156, 157], "default": 154, "own": 154, "partial": 154, "charg": 154, "spectrum": [154, 188], "plot": [154, 155], "kinect": 155, "environ": [155, 156, 157, 185], "site": [155, 156, 157], "pair": [155, 156, 157], "differ": 155, "coupl": [155, 156, 162], "histrogram": 155, "histogram": 155, "kmc": 155, "multipl": 155, "hole": 155, "electron": [155, 159], "period": 155, "boundari": 155, "condit": 155, "qmmm": [156, 157, 186], "what": [156, 157], "i": [156, 157, 159], "thi": [156, 157], "about": [156, 157], "from": [156, 157], "check": [156, 157], "neighborlist": [156, 157, 181], "read": [156, 157], "reorgan": [156, 157], "comput": [156, 157], "qm": [156, 157], "structur": [159, 191], "ar": 159, "pars": 159, "statefil": 159, "work": 159, "execut": 159, "apdft": 161, "densityanalysi": 163, "dftgwbse": 164, "diabat": 165, "eanalyz": 166, "eintern": 167, "eqm": 168, "excitoncoupl": 169, "gencub": 170, "gpu_benchmark": 171, "ianalyz": 172, "iexcitoncl": 173, "iqm": 174, "kmclifetim": 175, "kmcmultipl": 176, "log2mp": 177, "mapcheck": 178, "mol2orb": 179, "molpol": 180, "orb2fchk": 182, "orb2mol": 183, "partialcharg": 184, "ASE": 185, "variabl": 185, "parser": 185, "singl": 185, "point": 185, "caclul": 185, "geometri": 185, "xtp_autogen_map": 187, "xtp_basisset": 187, "xtp_update_mapfil": 187, "xtp_qmmm2qm": 187, "xtp_modify_jobfil": 187, "theori": 189, "gw": 189, "bse": 189, "hop": 189, "transport": 189, "vaverag": 190, "xtp_map": 195, "help": [195, 198, 201, 203], "xtp_parallel": 198, "xtp_run": 201, "xtp_tool": 203}, "envversion": {"sphinx.domains.c": 2, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 8, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "nbsphinx": 4, "sphinx": 57}, "alltitles": {"The architecture of VOTCA": [[0, "the-architecture-of-votca"]], "Code of Conduct": [[1, "code-of-conduct"]], "Our Pledge": [[1, "our-pledge"]], "Our Standards": [[1, "our-standards"]], "Our Responsibilities": [[1, "our-responsibilities"]], "Scope": [[1, "scope"]], "Enforcement": [[1, "enforcement"]], "Attribution": [[1, "attribution"]], "Developer and Contributor Guide": [[2, "developer-and-contributor-guide"]], "Reporting Bugs": [[2, "reporting-bugs"]], "Formatting code": [[2, "formatting-code"]], "Doxygen documentation": [[2, "doxygen-documentation"]], "VOTCA dev-tools": [[2, "votca-dev-tools"]], "VOTCA Continuous Integration (GitHub Actions)": [[2, "votca-continuous-integration-github-actions"]], "Making a Release": [[2, "making-a-release"]], "Release names": [[2, "release-names"]], "CPP Resources": [[2, "cpp-resources"]], "CPP Coding Rules": [[2, "cpp-coding-rules"]], "Files": [[2, "files"]], "Includes": [[2, "includes"]], "Header Files": [[2, "header-files"]], "Auto": [[2, "auto"]], "Classes": [[2, "classes"]], "Naming in Classes": [[2, "naming-in-classes"]], "get/set Functions": [[2, "get-set-functions"]], "Functions": [[2, "functions"]], "Pointers": [[2, "pointers"]], "General": [[2, "general"]], "VOTCA specifics (indexing, ids, units)": [[2, "votca-specifics-indexing-ids-units"]], "Testing": [[2, "testing"]], "Unit Testing": [[2, "unit-testing"]], "CPP Coding Style Guide": [[2, "cpp-coding-style-guide"]], "clang-format": [[2, "clang-format"]], "autopep8": [[2, "autopep8"]], "Automating Formatting": [[2, "automating-formatting"]], "CPP Comment Guide": [[2, "cpp-comment-guide"]], "Failed Release Builds": [[2, "failed-release-builds"]], "Installation": [[3, "installation"], [5, "installation"], [185, "installation"]], "General (Source) Installation Instructions": [[3, "general-source-installation-instructions"]], "Dependency Installation": [[3, "dependency-installation"]], "Resolving the \u2018not found\u2019 dependency errors": [[3, "resolving-the-not-found-dependency-errors"]], "Common CMake Flags": [[3, "common-cmake-flags"]], "Other CMake Flags": [[3, "other-cmake-flags"]], "Performance advice": [[3, "performance-advice"]], "Intel Processors": [[3, "intel-processors"]], "AMD Processors": [[3, "amd-processors"]], "CUDA support": [[3, "cuda-support"]], "Packages for various Linux Distributions": [[3, "packages-for-various-linux-distributions"]], "Fedora": [[3, "id1"]], "CentOS": [[3, "centos"]], "openSUSE": [[3, "opensuse"]], "SLES": [[3, "sles"]], "Debian / Ubuntu": [[3, "debian-ubuntu"]], "Gentoo": [[3, "gentoo"]], "Spack": [[3, "spack"]], "Development version": [[3, "development-version"]], "Other build options": [[3, "other-build-options"]], "Conda-forge": [[3, "conda-forge"]], "Docker": [[3, "docker"]], "Release version": [[3, "release-version"]], "FreeBSD": [[3, "freebsd"]], "Linking Error: Undefined reference to": [[3, "linking-error-undefined-reference-to"]], "GCC and MKL : undefined symbol:": [[3, "gcc-and-mkl-undefined-symbol"]], "VOTCA Internal Contributor Language Guide": [[4, "votca-internal-contributor-language-guide"]], "Types and Ids": [[4, "types-and-ids"]], "Units in VOTCA": [[4, "units-in-votca"]], "Indexing in VOTCA": [[4, "indexing-in-votca"]], "CSG Tutorial": [[5, "csg-tutorial"]], "Building VOTCA": [[5, "building-votca"]], "Using the tutorials": [[5, "using-the-tutorials"]], "The manual": [[5, "the-manual"]], "Running GROMACS": [[5, "running-gromacs"]], "Input files": [[5, "input-files"], [33, "input-files"]], "MD simulations": [[5, "md-simulations"]], "Running other MD programs": [[5, "running-other-md-programs"]], "Running ESPResSo++": [[5, "running-espresso"]], "Running LAMMPS": [[5, "running-lammps"]], "Mapping an atomistic trajectory onto a coarse-grained trajectory": [[5, "mapping-an-atomistic-trajectory-onto-a-coarse-grained-trajectory"]], "SPC/E Water": [[5, "spc-e-water"]], "Iterative Boltzmann inversion (IBI) for SPC/E water": [[5, "iterative-boltzmann-inversion-ibi-for-spc-e-water"]], "Atomistic simulation": [[5, "atomistic-simulation"], [5, "id3"], [5, "id6"]], "Calculation of RDF": [[5, "calculation-of-rdf"]], "Running IBI": [[5, "running-ibi"]], "Inverse Monte Carlo (IMC) for SPC/E water": [[5, "inverse-monte-carlo-imc-for-spc-e-water"]], "Relative entropy (RE) minimization for SPC/E water": [[5, "relative-entropy-re-minimization-for-spc-e-water"]], "Force matching for SPC/E water": [[5, "force-matching-for-spc-e-water"]], "Force matching (FM)": [[5, "force-matching-fm"], [5, "id4"]], "Running of CG simulation": [[5, "running-of-cg-simulation"]], "Force matching for SPC/E water with 3body SW interactions": [[5, "force-matching-for-spc-e-water-with-3body-sw-interactions"]], "Running of CG simulation with LAMMPS": [[5, "running-of-cg-simulation-with-lammps"]], "Visualization of IBI updates": [[5, "visualization-of-ibi-updates"]], "Coarse-graining of liquid methanol": [[5, "coarse-graining-of-liquid-methanol"]], "Coarse-graining of liquid hexane": [[5, "coarse-graining-of-liquid-hexane"]], "IBI for all interactions": [[5, "ibi-for-all-interactions"]], "IBI for non-bonded interactions only": [[5, "ibi-for-non-bonded-interactions-only"]], "FM for all interactions together": [[5, "fm-for-all-interactions-together"]], "FM for non-bonded interactions only": [[5, "fm-for-non-bonded-interactions-only"]], "Regularization of the inverse Monte Carlo method": [[5, "regularization-of-the-inverse-monte-carlo-method"]], "Additional tutorials": [[5, "additional-tutorials"]], "Advanced topics": [[5, "advanced-topics"], [6, "advanced-topics"]], "Extending the scripting framework": [[5, "extending-the-scripting-framework"]], "Writing an analysis tool": [[5, "writing-an-analysis-tool"]], "Customization": [[6, "customization"]], "Used external packages": [[6, "used-external-packages"]], "GROMACS": [[6, "gromacs"]], "ESPResSo": [[6, "espresso"]], "DL_POLY": [[6, "dl-poly"]], "Gnuplot": [[6, "gnuplot"]], "LAMMPS": [[6, "lammps"]], "DL_POLY interface": [[6, "dl-poly-interface"]], "Bibliography": [[7, "bibliography"]], "NAME": [[8, "name"], [9, "name"], [11, "name"], [12, "name"], [13, "name"], [14, "name"], [15, "name"], [16, "name"], [17, "name"], [18, "name"], [19, "name"], [20, "name"], [21, "name"], [22, "name"], [23, "name"], [24, "name"], [25, "name"], [26, "name"], [27, "name"], [27, "id1"], [27, "id4"], [27, "id7"], [27, "id10"], [27, "id13"], [27, "id16"], [27, "id19"], [27, "id22"], [27, "id26"], [27, "id29"], [27, "id33"], [27, "id36"], [27, "id40"], [27, "id45"], [27, "id48"], [27, "id51"], [27, "id54"], [27, "id57"], [27, "id60"], [27, "id64"], [27, "id67"], [27, "id70"], [27, "id73"], [27, "id76"], [27, "id79"], [27, "id84"], [27, "id88"], [27, "id91"], [27, "id96"], [27, "id99"], [27, "id102"], [27, "id105"], [27, "id108"], [27, "id111"], [27, "id114"], [27, "id117"], [27, "id120"], [27, "id123"], [27, "id126"], [27, "id129"], [27, "id132"], [27, "id135"], [27, "id138"], [27, "id141"], [27, "id144"], [27, "id147"], [27, "id150"], [27, "id153"], [27, "id156"], [27, "id159"], [27, "id162"], [27, "id165"], [27, "id168"], [27, "id171"], [27, "id174"], [27, "id177"], [27, "id180"], [27, "id183"], [27, "id186"], [27, "id189"], [27, "id193"], [27, "id198"], [27, "id201"], [27, "id204"], [27, "id208"], [27, "id212"], [27, "id215"], [27, "id218"], [27, "id221"], [27, "id224"], [27, "id227"], [27, "id230"], [27, "id233"], [27, "id236"], [27, "id239"], [27, "id242"], [27, "id245"], [27, "id248"], [27, "id251"], [27, "id254"], [27, "id257"], [27, "id260"], [27, "id265"], [27, "id268"], [27, "id272"], [27, "id276"], [27, "id280"], [27, "id285"], [27, "id289"], [27, "id294"], [27, "id299"], [27, "id303"], [27, "id306"], [27, "id310"], [27, "id313"], [27, "id318"], [27, "id323"], [27, "id326"], [27, "id329"], [27, "id332"], [27, "id335"], [27, "id338"], [27, "id341"], [27, "id344"], [27, "id347"], [27, "id350"], [27, "id353"], [28, "name"], [29, "name"], [31, "name"], [38, "name"], [38, "id1"], [38, "id5"], [38, "id9"], [38, "id14"], [38, "id18"], [38, "id22"], [38, "id26"], [38, "id30"], [38, "id35"], [38, "id40"], [38, "id44"], [38, "id48"], [38, "id52"], [38, "id56"], [38, "id59"], [38, "id62"], [38, "id65"], [38, "id69"], [38, "id72"], [38, "id75"], [38, "id78"], [38, "id81"], [38, "id85"], [38, "id88"], [38, "id92"], [38, "id95"], [38, "id100"], [38, "id105"], [38, "id108"], [38, "id111"], [38, "id114"], [38, "id117"], [38, "id120"], [38, "id124"], [38, "id127"], [38, "id130"], [38, "id133"], [38, "id136"], [38, "id139"], [38, "id144"], [38, "id148"], [38, "id151"], [38, "id156"], [38, "id159"], [38, "id162"], [38, "id165"], [38, "id168"], [38, "id171"], [38, "id174"], [38, "id177"], [38, "id180"], [38, "id183"], [38, "id186"], [38, "id189"], [38, "id192"], [38, "id195"], [38, "id198"], [38, "id201"], [38, "id204"], [38, "id207"], [38, "id210"], [38, "id213"], [38, "id216"], [38, "id219"], [38, "id222"], [38, "id225"], [38, "id228"], [38, "id231"], [38, "id234"], [38, "id237"], [38, "id240"], [38, "id243"], [38, "id246"], [38, "id249"], [38, "id253"], [38, "id258"], [38, "id261"], [38, "id264"], [38, "id268"], [38, "id272"], [38, "id275"], [38, "id278"], [38, "id281"], [38, "id284"], [38, "id287"], [38, "id290"], [38, "id293"], [38, "id296"], [38, "id299"], [38, "id302"], [38, "id305"], [38, "id308"], [38, "id311"], [38, "id314"], [38, "id317"], [38, "id320"], [38, "id325"], [38, "id328"], [38, "id332"], [38, "id336"], [38, "id340"], [38, "id345"], [38, "id349"], [38, "id354"], [38, "id359"], [38, "id363"], [38, "id366"], [38, "id370"], [38, "id373"], [38, "id378"], [38, "id383"], [38, "id386"], [38, "id389"], [38, "id392"], [38, "id395"], [38, "id398"], [38, "id401"], [38, "id404"], [38, "id407"], [38, "id410"], [38, "id413"], [38, "id416"], [38, "id420"], [38, "id424"], [38, "id428"], [38, "id432"], [38, "id436"], [38, "id440"], [39, "name"], [40, "name"], [41, "name"], [42, "name"], [43, "name"], [44, "name"], [45, "name"], [46, "name"], [47, "name"], [48, "name"], [49, "name"], [50, "name"], [51, "name"], [52, "name"], [53, "name"], [54, "name"], [55, "name"], [56, "name"], [57, "name"], [58, "name"], [59, "name"], [60, "name"], [61, "name"], [62, "name"], [63, "name"], [64, "name"], [65, "name"], [66, "name"], [67, "name"], [68, "name"], [69, "name"], [70, "name"], [71, "name"], [72, "name"], [73, "name"], [74, "name"], [75, "name"], [76, "name"], [77, "name"], [78, "name"], [79, "name"], [80, "name"], [81, "name"], [82, "name"], [83, "name"], [84, "name"], [85, "name"], [86, "name"], [87, "name"], [88, "name"], [89, "name"], [90, "name"], [91, "name"], [92, "name"], [93, "name"], [94, "name"], [95, "name"], [96, "name"], [97, "name"], [98, "name"], [99, "name"], [100, "name"], [101, "name"], [102, "name"], [103, "name"], [104, "name"], [105, "name"], [106, "name"], [107, "name"], [108, "name"], [109, "name"], [110, "name"], [111, "name"], [112, "name"], [113, "name"], [114, "name"], [115, "name"], [116, "name"], [117, "name"], [118, "name"], [119, "name"], [120, "name"], [121, "name"], [122, "name"], [123, "name"], [124, "name"], [125, "name"], [126, "name"], [127, "name"], [128, "name"], [129, "name"], [130, "name"], [131, "name"], [132, "name"], [133, "name"], [134, "name"], [135, "name"], [136, "name"], [137, "name"], [138, "name"], [139, "name"], [140, "name"], [141, "name"], [142, "name"], [143, "name"], [144, "name"], [145, "name"], [146, "name"], [151, "name"], [152, "name"], [187, "name"], [187, "id1"], [187, "id5"], [187, "id9"], [192, "name"], [194, "name"], [195, "name"], [196, "name"], [197, "name"], [198, "name"], [199, "name"], [200, "name"], [201, "name"], [202, "name"], [203, "name"], [204, "name"]], "SYNOPSIS": [[8, "synopsis"], [9, "synopsis"], [11, "synopsis"], [12, "synopsis"], [13, "synopsis"], [14, "synopsis"], [15, "synopsis"], [16, "synopsis"], [17, "synopsis"], [18, "synopsis"], [19, "synopsis"], [20, "synopsis"], [21, "synopsis"], [22, "synopsis"], [23, "synopsis"], [24, "synopsis"], [25, "synopsis"], [26, "synopsis"], [27, "synopsis"], [27, "id2"], [27, "id5"], [27, "id8"], [27, "id11"], [27, "id14"], [27, "id17"], [27, "id20"], [27, "id23"], [27, "id27"], [27, "id30"], [27, "id34"], [27, "id37"], [27, "id41"], [27, "id46"], [27, "id49"], [27, "id52"], [27, "id55"], [27, "id58"], [27, "id61"], [27, "id65"], [27, "id68"], [27, "id71"], [27, "id74"], [27, "id77"], [27, "id80"], [27, "id85"], [27, "id89"], [27, "id92"], [27, "id97"], [27, "id100"], [27, "id103"], [27, "id106"], [27, "id109"], [27, "id112"], [27, "id115"], [27, "id118"], [27, "id121"], [27, "id124"], [27, "id127"], [27, "id130"], [27, "id133"], [27, "id136"], [27, "id139"], [27, "id142"], [27, "id145"], [27, "id148"], [27, "id151"], [27, "id154"], [27, "id157"], [27, "id160"], [27, "id163"], [27, "id166"], [27, "id169"], [27, "id172"], [27, "id175"], [27, "id178"], [27, "id181"], [27, "id184"], [27, "id187"], [27, "id190"], [27, "id194"], [27, "id199"], [27, "id202"], [27, "id205"], [27, "id209"], [27, "id213"], [27, "id216"], [27, "id219"], [27, "id222"], [27, "id225"], [27, "id228"], [27, "id231"], [27, "id234"], [27, "id237"], [27, "id240"], [27, "id243"], [27, "id246"], [27, "id249"], [27, "id252"], [27, "id255"], [27, "id258"], [27, "id261"], [27, "id266"], [27, "id269"], [27, "id273"], [27, "id277"], [27, "id281"], [27, "id286"], [27, "id290"], [27, "id295"], [27, "id300"], [27, "id304"], [27, "id307"], [27, "id311"], [27, "id314"], [27, "id319"], [27, "id324"], [27, "id327"], [27, "id330"], [27, "id333"], [27, "id336"], [27, "id339"], [27, "id342"], [27, "id345"], [27, "id348"], [27, "id351"], [27, "id354"], [28, "synopsis"], [29, "synopsis"], [31, "synopsis"], [38, "synopsis"], [38, "id2"], [38, "id6"], [38, "id10"], [38, "id15"], [38, "id19"], [38, "id23"], [38, "id27"], [38, "id31"], [38, "id36"], [38, "id41"], [38, "id45"], [38, "id49"], [38, "id53"], [38, "id57"], [38, "id60"], [38, "id63"], [38, "id66"], [38, "id70"], [38, "id73"], [38, "id76"], [38, "id79"], [38, "id82"], [38, "id86"], [38, "id89"], [38, "id93"], [38, "id96"], [38, "id101"], [38, "id106"], [38, "id109"], [38, "id112"], [38, "id115"], [38, "id118"], [38, "id121"], [38, "id125"], [38, "id128"], [38, "id131"], [38, "id134"], [38, "id137"], [38, "id140"], [38, "id145"], [38, "id149"], [38, "id152"], [38, "id157"], [38, "id160"], [38, "id163"], [38, "id166"], [38, "id169"], [38, "id172"], [38, "id175"], [38, "id178"], [38, "id181"], [38, "id184"], [38, "id187"], [38, "id190"], [38, "id193"], [38, "id196"], [38, "id199"], [38, "id202"], [38, "id205"], [38, "id208"], [38, "id211"], [38, "id214"], [38, "id217"], [38, "id220"], [38, "id223"], [38, "id226"], [38, "id229"], [38, "id232"], [38, "id235"], [38, "id238"], [38, "id241"], [38, "id244"], [38, "id247"], [38, "id250"], [38, "id254"], [38, "id259"], [38, "id262"], [38, "id265"], [38, "id269"], [38, "id273"], [38, "id276"], [38, "id279"], [38, "id282"], [38, "id285"], [38, "id288"], [38, "id291"], [38, "id294"], [38, "id297"], [38, "id300"], [38, "id303"], [38, "id306"], [38, "id309"], [38, "id312"], [38, "id315"], [38, "id318"], [38, "id321"], [38, "id326"], [38, "id329"], [38, "id333"], [38, "id337"], [38, "id341"], [38, "id346"], [38, "id350"], [38, "id355"], [38, "id360"], [38, "id364"], [38, "id367"], [38, "id371"], [38, "id374"], [38, "id379"], [38, "id384"], [38, "id387"], [38, "id390"], [38, "id393"], [38, "id396"], [38, "id399"], [38, "id402"], [38, "id405"], [38, "id408"], [38, "id411"], [38, "id414"], [38, "id417"], [38, "id421"], [38, "id425"], [38, "id429"], [38, "id433"], [38, "id437"], [38, "id441"], [39, "synopsis"], [40, "synopsis"], [41, "synopsis"], [42, "synopsis"], [43, "synopsis"], [44, "synopsis"], [45, "synopsis"], [46, "synopsis"], [47, "synopsis"], [48, "synopsis"], [49, "synopsis"], [50, "synopsis"], [51, "synopsis"], [52, "synopsis"], [53, "synopsis"], [54, "synopsis"], [55, "synopsis"], [56, "synopsis"], [57, "synopsis"], [58, "synopsis"], [59, "synopsis"], [60, "synopsis"], [61, "synopsis"], [62, "synopsis"], [63, "synopsis"], [64, "synopsis"], [65, "synopsis"], [66, "synopsis"], [67, "synopsis"], [68, "synopsis"], [69, "synopsis"], [70, "synopsis"], [71, "synopsis"], [72, "synopsis"], [73, "synopsis"], [74, "synopsis"], [75, "synopsis"], [76, "synopsis"], [77, "synopsis"], [78, "synopsis"], [79, "synopsis"], [80, "synopsis"], [81, "synopsis"], [82, "synopsis"], [83, "synopsis"], [84, "synopsis"], [85, "synopsis"], [86, "synopsis"], [87, "synopsis"], [88, "synopsis"], [89, "synopsis"], [90, "synopsis"], [91, "synopsis"], [92, "synopsis"], [93, "synopsis"], [94, "synopsis"], [95, "synopsis"], [96, "synopsis"], [97, "synopsis"], [98, "synopsis"], [99, "synopsis"], [100, "synopsis"], [101, "synopsis"], [102, "synopsis"], [103, "synopsis"], [104, "synopsis"], [105, "synopsis"], [106, "synopsis"], [107, "synopsis"], [108, "synopsis"], [109, "synopsis"], [110, "synopsis"], [111, "synopsis"], [112, "synopsis"], [113, "synopsis"], [114, "synopsis"], [115, "synopsis"], [116, "synopsis"], [117, "synopsis"], [118, "synopsis"], [119, "synopsis"], [120, "synopsis"], [121, "synopsis"], [122, "synopsis"], [123, "synopsis"], [124, "synopsis"], [125, "synopsis"], [126, "synopsis"], [127, "synopsis"], [128, "synopsis"], [129, "synopsis"], [130, "synopsis"], [131, "synopsis"], [132, "synopsis"], [133, "synopsis"], [134, "synopsis"], [135, "synopsis"], [136, "synopsis"], [137, "synopsis"], [138, "synopsis"], [139, "synopsis"], [140, "synopsis"], [141, "synopsis"], [142, "synopsis"], [143, "synopsis"], [144, "synopsis"], [145, "synopsis"], [146, "synopsis"], [151, "synopsis"], [152, "synopsis"], [187, "synopsis"], [187, "id2"], [187, "id6"], [187, "id10"], [192, "synopsis"], [194, "synopsis"], [195, "synopsis"], [196, "synopsis"], [197, "synopsis"], [198, "synopsis"], [199, "synopsis"], [200, "synopsis"], [201, "synopsis"], [202, "synopsis"], [203, "synopsis"], [204, "synopsis"]], "DESCRIPTION": [[8, "description"], [9, "description"], [11, "description"], [12, "description"], [13, "description"], [14, "description"], [15, "description"], [16, "description"], [17, "description"], [18, "description"], [19, "description"], [20, "description"], [21, "description"], [22, "description"], [23, "description"], [24, "description"], [25, "description"], [26, "description"], [27, "description"], [27, "id3"], [27, "id6"], [27, "id9"], [27, "id12"], [27, "id15"], [27, "id18"], [27, "id21"], [27, "id24"], [27, "id28"], [27, "id31"], [27, "id35"], [27, "id38"], [27, "id42"], [27, "id47"], [27, "id50"], [27, "id53"], [27, "id56"], [27, "id59"], [27, "id62"], [27, "id66"], [27, "id69"], [27, "id72"], [27, "id75"], [27, "id78"], [27, "id81"], [27, "id86"], [27, "id90"], [27, "id93"], [27, "id98"], [27, "id101"], [27, "id104"], [27, "id107"], [27, "id110"], [27, "id113"], [27, "id116"], [27, "id119"], [27, "id122"], [27, "id125"], [27, "id128"], [27, "id131"], [27, "id134"], [27, "id137"], [27, "id140"], [27, "id143"], [27, "id146"], [27, "id149"], [27, "id152"], [27, "id155"], [27, "id158"], [27, "id161"], [27, "id164"], [27, "id167"], [27, "id170"], [27, "id173"], [27, "id176"], [27, "id179"], [27, "id182"], [27, "id185"], [27, "id188"], [27, "id191"], [27, "id195"], [27, "id200"], [27, "id203"], [27, "id206"], [27, "id210"], [27, "id214"], [27, "id217"], [27, "id220"], [27, "id223"], [27, "id226"], [27, "id229"], [27, "id232"], [27, "id235"], [27, "id238"], [27, "id241"], [27, "id244"], [27, "id247"], [27, "id250"], [27, "id253"], [27, "id256"], [27, "id259"], [27, "id262"], [27, "id267"], [27, "id270"], [27, "id274"], [27, "id278"], [27, "id282"], [27, "id287"], [27, "id291"], [27, "id296"], [27, "id301"], [27, "id305"], [27, "id308"], [27, "id312"], [27, "id315"], [27, "id320"], [27, "id325"], [27, "id328"], [27, "id331"], [27, "id334"], [27, "id337"], [27, "id340"], [27, "id343"], [27, "id346"], [27, "id349"], [27, "id352"], [27, "id355"], [28, "description"], [29, "description"], [31, "description"], [38, "description"], [38, "id3"], [38, "id7"], [38, "id11"], [38, "id16"], [38, "id20"], [38, "id24"], [38, "id28"], [38, "id32"], [38, "id37"], [38, "id42"], [38, "id46"], [38, "id50"], [38, "id54"], [38, "id58"], [38, "id61"], [38, "id64"], [38, "id67"], [38, "id71"], [38, "id74"], [38, "id77"], [38, "id80"], [38, "id83"], [38, "id87"], [38, "id90"], [38, "id94"], [38, "id97"], [38, "id102"], [38, "id107"], [38, "id110"], [38, "id113"], [38, "id116"], [38, "id119"], [38, "id122"], [38, "id126"], [38, "id129"], [38, "id132"], [38, "id135"], [38, "id138"], [38, "id141"], [38, "id146"], [38, "id150"], [38, "id153"], [38, "id158"], [38, "id161"], [38, "id164"], [38, "id167"], [38, "id170"], [38, "id173"], [38, "id176"], [38, "id179"], [38, "id182"], [38, "id185"], [38, "id188"], [38, "id191"], [38, "id194"], [38, "id197"], [38, "id200"], [38, "id203"], [38, "id206"], [38, "id209"], [38, "id212"], [38, "id215"], [38, "id218"], [38, "id221"], [38, "id224"], [38, "id227"], [38, "id230"], [38, "id233"], [38, "id236"], [38, "id239"], [38, "id242"], [38, "id245"], [38, "id248"], [38, "id251"], [38, "id255"], [38, "id260"], [38, "id263"], [38, "id266"], [38, "id270"], [38, "id274"], [38, "id277"], [38, "id280"], [38, "id283"], [38, "id286"], [38, "id289"], [38, "id292"], [38, "id295"], [38, "id298"], [38, "id301"], [38, "id304"], [38, "id307"], [38, "id310"], [38, "id313"], [38, "id316"], [38, "id319"], [38, "id322"], [38, "id327"], [38, "id330"], [38, "id334"], [38, "id338"], [38, "id342"], [38, "id347"], [38, "id351"], [38, "id356"], [38, "id361"], [38, "id365"], [38, "id368"], [38, "id372"], [38, "id375"], [38, "id380"], [38, "id385"], [38, "id388"], [38, "id391"], [38, "id394"], [38, "id397"], [38, "id400"], [38, "id403"], [38, "id406"], [38, "id409"], [38, "id412"], [38, "id415"], [38, "id418"], [38, "id422"], [38, "id426"], [38, "id430"], [38, "id434"], [38, "id438"], [38, "id442"], [39, "description"], [40, "description"], [41, "description"], [42, "description"], [43, "description"], [44, "description"], [45, "description"], [46, "description"], [47, "description"], [48, "description"], [49, "description"], [50, "description"], [51, "description"], [52, "description"], [53, "description"], [54, "description"], [55, "description"], [56, "description"], [57, "description"], [58, "description"], [59, "description"], [60, "description"], [61, "description"], [62, "description"], [63, "description"], [64, "description"], [65, "description"], [66, "description"], [67, "description"], [68, "description"], [69, "description"], [70, "description"], [71, "description"], [72, "description"], [73, "description"], [74, "description"], [75, "description"], [76, "description"], [77, "description"], [78, "description"], [79, "description"], [80, "description"], [81, "description"], [82, "description"], [83, "description"], [84, "description"], [85, "description"], [86, "description"], [87, "description"], [88, "description"], [89, "description"], [90, "description"], [91, "description"], [92, "description"], [93, "description"], [94, "description"], [95, "description"], [96, "description"], [97, "description"], [98, "description"], [99, "description"], [100, "description"], [101, "description"], [102, "description"], [103, "description"], [104, "description"], [105, "description"], [106, "description"], [107, "description"], [108, "description"], [109, "description"], [110, "description"], [111, "description"], [112, "description"], [113, "description"], [114, "description"], [115, "description"], [116, "description"], [117, "description"], [118, "description"], [119, "description"], [120, "description"], [121, "description"], [122, "description"], [123, "description"], [124, "description"], [125, "description"], [126, "description"], [127, "description"], [128, "description"], [129, "description"], [130, "description"], [131, "description"], [132, "description"], [133, "description"], [134, "description"], [135, "description"], [136, "description"], [137, "description"], [138, "description"], [139, "description"], [140, "description"], [141, "description"], [142, "description"], [143, "description"], [144, "description"], [145, "description"], [146, "description"], [151, "description"], [152, "description"], [187, "description"], [187, "id3"], [187, "id7"], [187, "id11"], [192, "description"], [194, "description"], [195, "description"], [196, "description"], [197, "description"], [198, "description"], [199, "description"], [200, "description"], [201, "description"], [202, "description"], [203, "description"], [204, "description"]], "OPTIONS": [[8, "options"], [9, "options"], [11, "options"], [12, "options"], [13, "options"], [14, "options"], [15, "options"], [16, "options"], [17, "options"], [18, "options"], [19, "options"], [20, "options"], [21, "options"], [22, "options"], [23, "options"], [24, "options"], [25, "options"], [26, "options"], [27, "options"], [27, "id25"], [27, "id32"], [27, "id39"], [27, "id44"], [27, "id63"], [27, "id83"], [27, "id87"], [27, "id95"], [27, "id192"], [27, "id197"], [27, "id207"], [27, "id211"], [27, "id264"], [27, "id271"], [27, "id275"], [27, "id279"], [27, "id284"], [27, "id288"], [27, "id293"], [27, "id298"], [27, "id302"], [27, "id309"], [27, "id317"], [27, "id322"], [28, "options"], [29, "options"], [31, "options"], [38, "options"], [38, "id4"], [38, "id8"], [38, "id13"], [38, "id17"], [38, "id21"], [38, "id25"], [38, "id29"], [38, "id34"], [38, "id39"], [38, "id43"], [38, "id47"], [38, "id51"], [38, "id55"], [38, "id68"], [38, "id84"], [38, "id91"], [38, "id99"], [38, "id104"], [38, "id123"], [38, "id143"], [38, "id147"], [38, "id155"], [38, "id252"], [38, "id257"], [38, "id267"], [38, "id271"], [38, "id324"], [38, "id331"], [38, "id335"], [38, "id339"], [38, "id344"], [38, "id348"], [38, "id353"], [38, "id358"], [38, "id362"], [38, "id369"], [38, "id377"], [38, "id382"], [38, "id419"], [38, "id423"], [38, "id427"], [38, "id431"], [38, "id435"], [38, "id439"], [38, "id443"], [42, "options"], [47, "options"], [49, "options"], [51, "options"], [52, "options"], [58, "options"], [64, "options"], [65, "options"], [67, "options"], [99, "options"], [100, "options"], [103, "options"], [104, "options"], [121, "options"], [123, "options"], [124, "options"], [125, "options"], [126, "options"], [127, "options"], [128, "options"], [129, "options"], [130, "options"], [132, "options"], [134, "options"], [135, "options"], [151, "options"], [152, "options"], [187, "options"], [187, "id4"], [187, "id8"], [187, "id12"], [192, "options"], [194, "options"], [195, "options"], [196, "options"], [197, "options"], [198, "options"], [199, "options"], [200, "options"], [201, "options"], [202, "options"], [203, "options"], [204, "options"]], "EXAMPLES": [[9, "examples"], [12, "examples"], [18, "examples"], [19, "examples"], [27, "examples"], [27, "id43"], [27, "id82"], [27, "id94"], [27, "id196"], [27, "id263"], [27, "id283"], [27, "id292"], [27, "id297"], [27, "id316"], [27, "id321"], [38, "examples"], [38, "id12"], [38, "id33"], [38, "id38"], [38, "id98"], [38, "id103"], [38, "id142"], [38, "id154"], [38, "id256"], [38, "id323"], [38, "id343"], [38, "id352"], [38, "id357"], [38, "id376"], [38, "id381"], [51, "examples"], [52, "examples"], [64, "examples"], [67, "examples"], [100, "examples"], [121, "examples"], [126, "examples"], [128, "examples"], [129, "examples"], [134, "examples"], [135, "examples"]], "add_POT.pl": [[27, "add-pot-pl"], [38, "add-pot-pl"]], "add_pot_generic.sh": [[27, "add-pot-generic-sh"], [38, "add-pot-generic-sh"]], "calc_density_generic.sh": [[27, "calc-density-generic-sh"], [38, "calc-density-generic-sh"]], "calc_kbint.sh": [[27, "calc-kbint-sh"], [38, "calc-kbint-sh"]], "calc_pressure_gromacs.sh": [[27, "calc-pressure-gromacs-sh"], [38, "calc-pressure-gromacs-sh"]], "calc_pressure_lammps.sh": [[27, "calc-pressure-lammps-sh"], [38, "calc-pressure-lammps-sh"]], "calc_rdf_generic.sh": [[27, "calc-rdf-generic-sh"], [38, "calc-rdf-generic-sh"]], "calc_target_rdf_generic.sh": [[27, "calc-target-rdf-generic-sh"], [38, "calc-target-rdf-generic-sh"]], "check_csg_xml.py": [[27, "check-csg-xml-py"], [38, "check-csg-xml-py"]], "clean_generic.sh": [[27, "clean-generic-sh"], [38, "clean-generic-sh"]], "cma_processor.py": [[27, "cma-processor-py"], [38, "cma-processor-py"]], "convergence_check_default.sh": [[27, "convergence-check-default-sh"], [38, "convergence-check-default-sh"]], "dist_adjust.pl": [[27, "dist-adjust-pl"], [38, "dist-adjust-pl"]], "dist_boltzmann_invert.pl": [[27, "dist-boltzmann-invert-pl"], [38, "dist-boltzmann-invert-pl"]], "dummy.sh": [[27, "dummy-sh"], [38, "dummy-sh"]], "functions_common.sh": [[27, "functions-common-sh"], [38, "functions-common-sh"]], "functions_dlpoly.sh": [[27, "functions-dlpoly-sh"], [38, "functions-dlpoly-sh"]], "functions_genericsim.sh": [[27, "functions-genericsim-sh"], [38, "functions-genericsim-sh"]], "functions_gromacs.sh": [[27, "functions-gromacs-sh"], [38, "functions-gromacs-sh"]], "iie.py": [[27, "iie-py"], [38, "iie-py"]], "imc_stat_generic.sh": [[27, "imc-stat-generic-sh"], [38, "imc-stat-generic-sh"]], "initialize_step_generic.sh": [[27, "initialize-step-generic-sh"], [38, "initialize-step-generic-sh"]], "initialize_step_genericsim.sh": [[27, "initialize-step-genericsim-sh"], [38, "initialize-step-genericsim-sh"]], "initialize_step_optimizer.sh": [[27, "initialize-step-optimizer-sh"], [38, "initialize-step-optimizer-sh"]], "initialize_step_re.sh": [[27, "initialize-step-re-sh"], [38, "initialize-step-re-sh"]], "inverse.sh": [[27, "inverse-sh"], [38, "inverse-sh"]], "kbibi_ramp_correction.pl": [[27, "kbibi-ramp-correction-pl"], [38, "kbibi-ramp-correction-pl"]], "lj_126.pl": [[27, "lj-126-pl"], [38, "lj-126-pl"]], "merge_tables.pl": [[27, "merge-tables-pl"], [38, "merge-tables-pl"]], "optimizer_parameters_to_potential.sh": [[27, "optimizer-parameters-to-potential-sh"], [38, "optimizer-parameters-to-potential-sh"]], "optimizer_prepare_state.sh": [[27, "optimizer-prepare-state-sh"], [38, "optimizer-prepare-state-sh"]], "optimizer_state_to_mapping.sh": [[27, "optimizer-state-to-mapping-sh"], [38, "optimizer-state-to-mapping-sh"]], "optimizer_state_to_potentials.sh": [[27, "optimizer-state-to-potentials-sh"], [38, "optimizer-state-to-potentials-sh"]], "optimizer_target_density.sh": [[27, "optimizer-target-density-sh"], [38, "optimizer-target-density-sh"]], "optimizer_target_pressure.sh": [[27, "optimizer-target-pressure-sh"], [38, "optimizer-target-pressure-sh"]], "optimizer_target_rdf.sh": [[27, "optimizer-target-rdf-sh"], [38, "optimizer-target-rdf-sh"]], "post_add.sh": [[27, "post-add-sh"], [38, "post-add-sh"]], "post_add_single.sh": [[27, "post-add-single-sh"], [38, "post-add-single-sh"]], "post_update_generic.sh": [[27, "post-update-generic-sh"], [38, "post-update-generic-sh"]], "post_update_generic_single.sh": [[27, "post-update-generic-single-sh"], [38, "post-update-generic-single-sh"]], "post_update_re_single.sh": [[27, "post-update-re-single-sh"], [38, "post-update-re-single-sh"]], "postadd_acc_convergence.sh": [[27, "postadd-acc-convergence-sh"], [38, "postadd-acc-convergence-sh"]], "postadd_average.sh": [[27, "postadd-average-sh"], [38, "postadd-average-sh"]], "postadd_compress.sh": [[27, "postadd-compress-sh"], [38, "postadd-compress-sh"]], "postadd_convergence.sh": [[27, "postadd-convergence-sh"], [38, "postadd-convergence-sh"]], "postadd_copyback.sh": [[27, "postadd-copyback-sh"], [38, "postadd-copyback-sh"]], "postadd_dummy.sh": [[27, "postadd-dummy-sh"], [38, "postadd-dummy-sh"]], "postadd_overwrite.sh": [[27, "postadd-overwrite-sh"], [38, "postadd-overwrite-sh"]], "postadd_plot.sh": [[27, "postadd-plot-sh"], [38, "postadd-plot-sh"]], "postadd_shift.sh": [[27, "postadd-shift-sh"], [38, "postadd-shift-sh"]], "postadd_smooth_at_cut_off.sh": [[27, "postadd-smooth-at-cut-off-sh"], [38, "postadd-smooth-at-cut-off-sh"]], "postupd_addlj.sh": [[27, "postupd-addlj-sh"], [38, "postupd-addlj-sh"]], "postupd_cibi_correction.sh": [[27, "postupd-cibi-correction-sh"], [38, "postupd-cibi-correction-sh"]], "postupd_extrapolate.sh": [[27, "postupd-extrapolate-sh"], [38, "postupd-extrapolate-sh"]], "postupd_ibi.sh": [[27, "postupd-ibi-sh"], [38, "postupd-ibi-sh"]], "postupd_kbibi_correction.sh": [[27, "postupd-kbibi-correction-sh"], [38, "postupd-kbibi-correction-sh"]], "postupd_pressure.sh": [[27, "postupd-pressure-sh"], [38, "postupd-pressure-sh"]], "postupd_scale.sh": [[27, "postupd-scale-sh"], [38, "postupd-scale-sh"]], "postupd_smooth.sh": [[27, "postupd-smooth-sh"], [38, "postupd-smooth-sh"]], "postupd_splinesmooth.sh": [[27, "postupd-splinesmooth-sh"], [38, "postupd-splinesmooth-sh"]], "potential_extrapolate.sh": [[27, "potential-extrapolate-sh"], [38, "potential-extrapolate-sh"]], "potential_shift.pl": [[27, "potential-shift-pl"], [38, "potential-shift-pl"]], "potential_to_dlpoly.sh": [[27, "potential-to-dlpoly-sh"], [38, "potential-to-dlpoly-sh"]], "potential_to_generic.sh": [[27, "potential-to-generic-sh"], [38, "potential-to-generic-sh"]], "potential_to_gromacs.sh": [[27, "potential-to-gromacs-sh"], [38, "potential-to-gromacs-sh"]], "potential_to_lammps.sh": [[27, "potential-to-lammps-sh"], [38, "potential-to-lammps-sh"]], "potentials_to_dlpoly.sh": [[27, "potentials-to-dlpoly-sh"], [38, "potentials-to-dlpoly-sh"]], "potentials_to_generic.sh": [[27, "potentials-to-generic-sh"], [38, "potentials-to-generic-sh"]], "pre_update_re.sh": [[27, "pre-update-re-sh"], [38, "pre-update-re-sh"]], "prepare_generic.sh": [[27, "prepare-generic-sh"], [38, "prepare-generic-sh"]], "prepare_generic_single.sh": [[27, "prepare-generic-single-sh"], [38, "prepare-generic-single-sh"]], "prepare_iie.sh": [[27, "prepare-iie-sh"], [38, "prepare-iie-sh"]], "prepare_imc.sh": [[27, "prepare-imc-sh"], [38, "prepare-imc-sh"]], "prepare_optimizer.sh": [[27, "prepare-optimizer-sh"], [38, "prepare-optimizer-sh"]], "prepare_optimizer_single.sh": [[27, "prepare-optimizer-single-sh"], [38, "prepare-optimizer-single-sh"]], "prepare_re.sh": [[27, "prepare-re-sh"], [38, "prepare-re-sh"]], "pressure_cor_simple.pl": [[27, "pressure-cor-simple-pl"], [38, "pressure-cor-simple-pl"]], "pressure_cor_wjk.pl": [[27, "pressure-cor-wjk-pl"], [38, "pressure-cor-wjk-pl"]], "resample_target.sh": [[27, "resample-target-sh"], [38, "resample-target-sh"]], "run_genericsim.sh": [[27, "run-genericsim-sh"], [38, "run-genericsim-sh"]], "run_gromacs.sh": [[27, "run-gromacs-sh"], [38, "run-gromacs-sh"]], "simplex_downhill_processor.pl": [[27, "simplex-downhill-processor-pl"], [38, "simplex-downhill-processor-pl"]], "table_average.sh": [[27, "table-average-sh"], [38, "table-average-sh"]], "table_change_flag.sh": [[27, "table-change-flag-sh"], [38, "table-change-flag-sh"]], "table_combine.pl": [[27, "table-combine-pl"], [38, "table-combine-pl"]], "table_dummy.sh": [[27, "table-dummy-sh"], [38, "table-dummy-sh"]], "table_extrapolate.pl": [[27, "table-extrapolate-pl"], [38, "table-extrapolate-pl"]], "table_functional.sh": [[27, "table-functional-sh"], [38, "table-functional-sh"]], "table_get_value.pl": [[27, "table-get-value-pl"], [38, "table-get-value-pl"]], "table_integrate.pl": [[27, "table-integrate-pl"], [38, "table-integrate-pl"]], "table_linearop.pl": [[27, "table-linearop-pl"], [38, "table-linearop-pl"]], "table_scale.pl": [[27, "table-scale-pl"], [38, "table-scale-pl"]], "table_smooth.pl": [[27, "table-smooth-pl"], [38, "table-smooth-pl"]], "table_smooth_at_cut_off.py": [[27, "table-smooth-at-cut-off-py"], [38, "table-smooth-at-cut-off-py"]], "table_switch_border.pl": [[27, "table-switch-border-pl"], [38, "table-switch-border-pl"]], "table_to_tab.pl": [[27, "table-to-tab-pl"], [38, "table-to-tab-pl"]], "table_to_xvg.pl": [[27, "table-to-xvg-pl"], [38, "table-to-xvg-pl"]], "tables_jackknife.pl": [[27, "tables-jackknife-pl"], [38, "tables-jackknife-pl"]], "tag_file.sh": [[27, "tag-file-sh"], [38, "tag-file-sh"]], "update_ibi.sh": [[27, "update-ibi-sh"], [38, "update-ibi-sh"]], "update_ibi_pot.pl": [[27, "update-ibi-pot-pl"], [38, "update-ibi-pot-pl"]], "update_ibi_single.sh": [[27, "update-ibi-single-sh"], [38, "update-ibi-single-sh"]], "update_iie.sh": [[27, "update-iie-sh"], [38, "update-iie-sh"]], "update_imc.sh": [[27, "update-imc-sh"], [38, "update-imc-sh"]], "update_imc_single.sh": [[27, "update-imc-single-sh"], [38, "update-imc-single-sh"]], "update_optimizer.sh": [[27, "update-optimizer-sh"], [38, "update-optimizer-sh"]], "update_optimizer_single.sh": [[27, "update-optimizer-single-sh"], [38, "update-optimizer-single-sh"]], "update_re.sh": [[27, "update-re-sh"], [38, "update-re-sh"]], "CSG Manual": [[32, "csg-manual"]], "Citations": [[32, "citations"]], "Development": [[32, "development"]], "Copyright": [[32, "copyright"]], "Mapping files": [[33, "mapping-files"]], "Verification of a mapping": [[33, "verification-of-a-mapping"]], "Advanced topology handling": [[33, "advanced-topology-handling"]], "Trajectories": [[33, "trajectories"]], "Setting files": [[33, "setting-files"]], "Table formats": [[33, "table-formats"]], "Introduction": [[34, "introduction"], [154, "Introduction"], [193, "introduction"]], "Methods": [[36, "methods"]], "Boltzmann Inversion": [[36, "boltzmann-inversion"]], "Generating exclusion lists": [[36, "generating-exclusion-lists"]], "Statistical analysis": [[36, "statistical-analysis"]], "Distribution functions and tabulated potentials": [[36, "distribution-functions-and-tabulated-potentials"]], "Correlation analysis": [[36, "correlation-analysis"]], "Force matching": [[36, "force-matching"]], "Program input": [[36, "program-input"]], "Program output": [[36, "program-output"]], "Integration and extrapolation of .force files": [[36, "integration-and-extrapolation-of-force-files"]], "Three-body Stillinger-Weber interactions": [[36, "three-body-stillinger-weber-interactions"], [147, "three-body-stillinger-weber-interactions"]], "Iterative methods": [[36, "iterative-methods"], [147, "iterative-methods"]], "Iterative workflow control": [[36, "iterative-workflow-control"]], "How to start:": [[36, "how-to-start"]], "Preparing the run": [[36, "preparing-the-run"]], "Starting the iterative process": [[36, "starting-the-iterative-process"]], "Restarting and continuing": [[36, "restarting-and-continuing"]], "Iterative Boltzmann Inversion": [[36, "iterative-boltzmann-inversion"], [147, "iterative-boltzmann-inversion"]], "Input preparation": [[36, "input-preparation"]], "Inverse Monte Carlo": [[36, "inverse-monte-carlo"], [147, "inverse-monte-carlo"]], "General considerations": [[36, "general-considerations"], [36, "id5"], [36, "id6"]], "Correlation groups": [[36, "correlation-groups"]], "Regularization": [[36, "regularization"]], "Internal degrees of freedom": [[36, "internal-degrees-of-freedom"]], "Iterative Integral Equation methods": [[36, "iterative-integral-equation-methods"], [147, "iterative-integral-equation-methods"]], "Closure and optimization method": [[36, "closure-and-optimization-method"]], "Pressure constraint": [[36, "pressure-constraint"]], "Other options": [[36, "other-options"]], "Relative Entropy": [[36, "relative-entropy"], [147, "relative-entropy"]], "Potential function and parameters": [[36, "potential-function-and-parameters"]], "Update scaling parameter": [[36, "update-scaling-parameter"]], "Statistical averaging of parameters": [[36, "statistical-averaging-of-parameters"]], "Pressure correction": [[36, "pressure-correction"]], "Simple pressure correction": [[36, "simple-pressure-correction"]], "Advanced pressure correction": [[36, "advanced-pressure-correction"]], "Kirkwood-Buff correction": [[36, "kirkwood-buff-correction"]], "Runtime optimization": [[36, "runtime-optimization"]], "Coordination Iterative Boltzmann Inversion": [[36, "coordination-iterative-boltzmann-inversion"]], "Preparing coarse-grained runs": [[37, "preparing-coarse-grained-runs"]], "Preliminary note": [[37, "preliminary-note"]], "Generating a topology file for a coarse-grained run": [[37, "generating-a-topology-file-for-a-coarse-grained-run"]], "Post-processing of the potential": [[37, "post-processing-of-the-potential"]], "Clipping of poorly sampled regions": [[37, "clipping-of-poorly-sampled-regions"]], "Resampling": [[37, "resampling"]], "Extrapolation": [[37, "extrapolation"]], "Exporting the table": [[37, "exporting-the-table"]], "An example on non-bonded interactions": [[37, "an-example-on-non-bonded-interactions"]], "Alternatives": [[37, "alternatives"]], "Reference": [[38, "reference"], [151, "reference"], [187, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [187, "programs"]], "csg_boltzmann": [[38, "csg-boltzmann"]], "csg_call": [[38, "csg-call"]], "csg_density": [[38, "csg-density"]], "csg_dlptopol": [[38, "csg-dlptopol"]], "csg_dump": [[38, "csg-dump"]], "csg_fmatch": [[38, "csg-fmatch"]], "csg_gmxtopol": [[38, "csg-gmxtopol"]], "csg_imc_solve": [[38, "csg-imc-solve"]], "csg_inverse": [[38, "csg-inverse"]], "csg_map": [[38, "csg-map"]], "csg_property": [[38, "csg-property"]], "csg_resample": [[38, "csg-resample"]], "csg_reupdate": [[38, "csg-reupdate"]], "csg_stat": [[38, "csg-stat"]], "Mapping file": [[38, "mapping-file"]], "Topology file": [[38, "topology-file"]], "Settings file": [[38, "settings-file"]], "Scripts": [[38, "scripts"]], "csgapps": [[38, "csgapps"]], "csg_fluctuations": [[38, "csg-fluctuations"]], "csg_orientcorr": [[38, "csg-orientcorr"]], "csg_part_dist": [[38, "csg-part-dist"]], "csg_partial_rdf": [[38, "csg-partial-rdf"]], "csg_radii": [[38, "csg-radii"]], "csg_sphericalorder": [[38, "csg-sphericalorder"]], "csg_traj_force": [[38, "csg-traj-force"]], "Theoretical background": [[147, "theoretical-background"]], "Mapping": [[147, "mapping"]], "Boltzmann inversion": [[147, "boltzmann-inversion"]], "Separation of bonded and non-bonded degrees of freedom": [[147, "separation-of-bonded-and-non-bonded-degrees-of-freedom"]], "Regularization of Inverse Monte Carlo": [[147, "regularization-of-inverse-monte-carlo"]], "Force Matching": [[147, "force-matching"]], "Welcome to VOTCA\u2019s documentation!": [[149, "welcome-to-votca-s-documentation"]], "TOOLS Manual": [[150, "tools-manual"]], "votca_property": [[151, "votca-property"]], "Website and Documentation": [[153, "website-and-documentation"]], "Building the documentation and website locally": [[153, "building-the-documentation-and-website-locally"]], "Rebuilding the website after changes": [[153, "rebuilding-the-website-after-changes"]], "Editing existing pages": [[153, "editing-existing-pages"]], "Writing a new page": [[153, "writing-a-new-page"]], "Changing the theme": [[153, "changing-the-theme"]], "Publishing your changes": [[153, "publishing-your-changes"]], "More Advanced Stuff": [[153, "more-advanced-stuff"]], "DFT + GWBSE Energy Calculation Using CH4": [[154, "DFT-+-GWBSE-Energy-Calculation-Using-CH4"]], "Requirements": [[154, "Requirements"], [155, "Requirements"], [156, "Requirements"], [157, "Requirements"]], "Interacting with the XTP command line interface": [[154, "Interacting-with-the-XTP-command-line-interface"], [156, "Interacting-with-the-XTP-command-line-interface"], [157, "Interacting-with-the-XTP-command-line-interface"]], "Note": [[154, "Note"], [156, "Note"], [157, "Note"]], "Running a calculation with the default options": [[154, "Running-a-calculation-with-the-default-options"]], "Running a calculation using your own input file": [[154, "Running-a-calculation-using-your-own-input-file"]], "Partial Charges": [[154, "Partial-Charges"]], "Spectrum Calculation": [[154, "Spectrum-Calculation"]], "(Optional) Plot the spectrum": [[154, "(Optional)-Plot-the-spectrum"]], "Kinect Monte Carlo Simulations Using LAMMPS": [[155, "Kinect-Monte-Carlo-Simulations-Using-LAMMPS"]], "Setting the environment": [[155, "Setting-the-environment"], [156, "Setting-the-environment"], [157, "Setting-the-environment"]], "Notes": [[155, "Notes"]], "Site energies and pair energy differences": [[155, "Site-energies-and-pair-energy-differences"]], "Plotting the energies": [[155, "Plotting-the-energies"]], "Couplings histrogram": [[155, "Couplings-histrogram"]], "Plotting the coupling histogram": [[155, "Plotting-the-coupling-histogram"]], "KMC simulations of multiple holes or electrons in periodic boundary conditions": [[155, "KMC-simulations-of-multiple-holes-or-electrons-in-periodic-boundary-conditions"]], "QMMM workflow using GROMACS and VOTCA-XTP": [[156, "QMMM-workflow-using-GROMACS-and-VOTCA-XTP"]], "What is this tutorial about": [[156, "What-is-this-tutorial-about"], [157, "What-is-this-tutorial-about"]], "Generate the topology from the Gromacs file": [[156, "Generate-the-topology-from-the-Gromacs-file"], [157, "Generate-the-topology-from-the-Gromacs-file"]], "Check the mapping": [[156, "Check-the-mapping"], [157, "Check-the-mapping"]], "Neighborlist Calculation": [[156, "Neighborlist-Calculation"], [157, "Neighborlist-Calculation"]], "Read reorganization energies": [[156, "Read-reorganization-energies"], [157, "Read-reorganization-energies"]], "Compute site energy": [[156, "Compute-site-energy"], [157, "Compute-site-energy"]], "Site energy and pair energy analysis": [[156, "Site-energy-and-pair-energy-analysis"], [157, "Site-energy-and-pair-energy-analysis"]], "QM energy calculation": [[156, "QM-energy-calculation"], [157, "QM-energy-calculation"]], "QM calculation for pairs": [[156, "QM-calculation-for-pairs"], [157, "QM-calculation-for-pairs"]], "Coupling": [[156, "Coupling"]], "Coupling analysis": [[156, "Coupling-analysis"]], "QMMM calculations": [[156, "QMMM-calculations"]], "QMMM workflow using LAMMPS and VOTCA-XTP": [[157, "QMMM-workflow-using-LAMMPS-and-VOTCA-XTP"]], "QMMM Calculations": [[157, "QMMM-Calculations"]], "XTP Tutorials": [[158, "xtp-tutorials"]], "Architecture of votca-xtp": [[159, "architecture-of-votca-xtp"]], "How electronic structure calculations are run": [[159, "how-electronic-structure-calculations-are-run"]], "How options are parsed in xtp": [[159, "how-options-are-parsed-in-xtp"]], "How statefiles are parsed in": [[159, "how-statefiles-are-parsed-in"]], "How the cuda support works": [[159, "how-the-cuda-support-works"]], "How code is executed": [[159, "how-code-is-executed"]], "XTP Manual": [[160, "xtp-manual"]], "apdft": [[161, "apdft"]], "coupling": [[162, "coupling"]], "densityanalysis": [[163, "densityanalysis"]], "dftgwbse": [[164, "dftgwbse"]], "diabatization": [[165, "diabatization"]], "eanalyze": [[166, "eanalyze"]], "einternal": [[167, "einternal"]], "eqm": [[168, "eqm"]], "excitoncoupling": [[169, "excitoncoupling"]], "gencube": [[170, "gencube"]], "gpu_benchmark": [[171, "gpu-benchmark"]], "ianalyze": [[172, "ianalyze"]], "iexcitoncl": [[173, "iexcitoncl"]], "iqm": [[174, "iqm"]], "kmclifetime": [[175, "kmclifetime"]], "kmcmultiple": [[176, "kmcmultiple"]], "log2mps": [[177, "log2mps"]], "mapchecker": [[178, "mapchecker"]], "mol2orb": [[179, "mol2orb"]], "molpol": [[180, "molpol"]], "neighborlist": [[181, "neighborlist"]], "orb2fchk": [[182, "orb2fchk"]], "orb2mol": [[183, "orb2mol"]], "partialcharges": [[184, "partialcharges"]], "XTP ASE Interface": [[185, "xtp-ase-interface"]], "Environment variables": [[185, "environment-variables"]], "Option parser": [[185, "option-parser"]], "XTP calculator": [[185, "xtp-calculator"]], "Single Point Caclulation": [[185, "single-point-caclulation"]], "Geometry Optimization": [[185, "geometry-optimization"]], "qmmm": [[186, "qmmm"]], "xtp_autogen_mapping": [[187, "xtp-autogen-mapping"]], "xtp_basisset": [[187, "xtp-basisset"]], "xtp_update_mapfile": [[187, "xtp-update-mapfile"]], "xtp_qmmm2qm": [[187, "xtp-qmmm2qm"]], "xtp_modify_jobfile": [[187, "xtp-modify-jobfile"]], "spectrum": [[188, "spectrum"]], "Theory and Background": [[189, "theory-and-background"]], "DFT and GW-BSE": [[189, "dft-and-gw-bse"]], "Hopping transport": [[189, "hopping-transport"]], "vaverage": [[190, "vaverage"]], "Workflow and Calculator Structure": [[191, "workflow-and-calculator-structure"]], "xtp_map": [[195, "xtp-map"]], "help": [[195, "help"], [198, "help"], [201, "help"], [203, "help"]], "xtp_parallel": [[198, "xtp-parallel"]], "xtp_run": [[201, "xtp-run"]], "xtp_tools": [[203, "xtp-tools"]]}, "indexentries": {"votcashare": [[185, "index-0"]], "environment variable": [[185, "index-0"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["Architecture", "CODE_OF_CONDUCT", "DEVELOPERS_GUIDE", "INSTALL", "VOTCA_LANGUAGE_GUIDE", "csg-tutorials/Tutorial", "csg/advanced_topics", "csg/bibliography", "csg/csg_boltzmann", "csg/csg_call", "csg/csg_defaults", "csg/csg_density", "csg/csg_dlptopol", "csg/csg_dump", "csg/csg_fluctuations", "csg/csg_fmatch", "csg/csg_gmxtopol", "csg/csg_imc_solve", "csg/csg_inverse", "csg/csg_map", "csg/csg_orientcorr", "csg/csg_part_dist", "csg/csg_partial_rdf", "csg/csg_property", "csg/csg_radii", "csg/csg_resample", "csg/csg_reupdate", "csg/csg_scripts", "csg/csg_sphericalorder", "csg/csg_stat", "csg/csg_table", "csg/csg_traj_force", "csg/index", "csg/input_files", "csg/introduction", "csg/mapping", "csg/methods", "csg/preparing", "csg/reference", "csg/scripts/add_POT.pl", "csg/scripts/add_pot_generic.sh", "csg/scripts/calc_density_generic.sh", "csg/scripts/calc_kbint.sh", "csg/scripts/calc_pressure_gromacs.sh", "csg/scripts/calc_pressure_lammps.sh", "csg/scripts/calc_rdf_generic.sh", "csg/scripts/calc_target_rdf_generic.sh", "csg/scripts/check_csg_xml.py", "csg/scripts/clean_generic.sh", "csg/scripts/cma_processor.py", "csg/scripts/convergence_check_default.sh", "csg/scripts/dist_adjust.pl", "csg/scripts/dist_boltzmann_invert.pl", "csg/scripts/dummy.sh", "csg/scripts/functions_common.sh", "csg/scripts/functions_dlpoly.sh", "csg/scripts/functions_genericsim.sh", "csg/scripts/functions_gromacs.sh", "csg/scripts/iie.py", "csg/scripts/imc_stat_generic.sh", "csg/scripts/initialize_step_generic.sh", "csg/scripts/initialize_step_genericsim.sh", "csg/scripts/initialize_step_optimizer.sh", "csg/scripts/initialize_step_re.sh", "csg/scripts/inverse.sh", "csg/scripts/kbibi_ramp_correction.pl", "csg/scripts/lj_126.pl", "csg/scripts/merge_tables.pl", "csg/scripts/optimizer_parameters_to_potential.sh", "csg/scripts/optimizer_prepare_state.sh", "csg/scripts/optimizer_state_to_mapping.sh", "csg/scripts/optimizer_state_to_potentials.sh", "csg/scripts/optimizer_target_density.sh", "csg/scripts/optimizer_target_pressure.sh", "csg/scripts/optimizer_target_rdf.sh", "csg/scripts/post_add.sh", "csg/scripts/post_add_single.sh", "csg/scripts/post_update_generic.sh", "csg/scripts/post_update_generic_single.sh", "csg/scripts/post_update_re_single.sh", "csg/scripts/postadd_acc_convergence.sh", "csg/scripts/postadd_average.sh", "csg/scripts/postadd_compress.sh", "csg/scripts/postadd_convergence.sh", "csg/scripts/postadd_copyback.sh", "csg/scripts/postadd_dummy.sh", "csg/scripts/postadd_overwrite.sh", "csg/scripts/postadd_plot.sh", "csg/scripts/postadd_shift.sh", "csg/scripts/postadd_smooth_at_cut_off.sh", "csg/scripts/postupd_addlj.sh", "csg/scripts/postupd_cibi_correction.sh", "csg/scripts/postupd_extrapolate.sh", "csg/scripts/postupd_ibi.sh", "csg/scripts/postupd_kbibi_correction.sh", "csg/scripts/postupd_pressure.sh", "csg/scripts/postupd_scale.sh", "csg/scripts/postupd_smooth.sh", "csg/scripts/postupd_splinesmooth.sh", "csg/scripts/potential_extrapolate.sh", "csg/scripts/potential_shift.pl", "csg/scripts/potential_to_dlpoly.sh", "csg/scripts/potential_to_generic.sh", "csg/scripts/potential_to_gromacs.sh", "csg/scripts/potential_to_lammps.sh", "csg/scripts/potentials_to_dlpoly.sh", "csg/scripts/potentials_to_generic.sh", "csg/scripts/pre_update_re.sh", "csg/scripts/prepare_generic.sh", "csg/scripts/prepare_generic_single.sh", "csg/scripts/prepare_iie.sh", "csg/scripts/prepare_imc.sh", "csg/scripts/prepare_optimizer.sh", "csg/scripts/prepare_optimizer_single.sh", "csg/scripts/prepare_re.sh", "csg/scripts/pressure_cor_simple.pl", "csg/scripts/pressure_cor_wjk.pl", "csg/scripts/resample_target.sh", "csg/scripts/run_genericsim.sh", "csg/scripts/run_gromacs.sh", "csg/scripts/simplex_downhill_processor.pl", "csg/scripts/table_average.sh", "csg/scripts/table_change_flag.sh", "csg/scripts/table_combine.pl", "csg/scripts/table_dummy.sh", "csg/scripts/table_extrapolate.pl", "csg/scripts/table_functional.sh", "csg/scripts/table_get_value.pl", "csg/scripts/table_integrate.pl", "csg/scripts/table_linearop.pl", "csg/scripts/table_scale.pl", "csg/scripts/table_smooth.pl", "csg/scripts/table_smooth_at_cut_off.py", "csg/scripts/table_switch_border.pl", "csg/scripts/table_to_tab.pl", "csg/scripts/table_to_xvg.pl", "csg/scripts/tables_jackknife.pl", "csg/scripts/tag_file.sh", "csg/scripts/update_ibi.sh", "csg/scripts/update_ibi_pot.pl", "csg/scripts/update_ibi_single.sh", "csg/scripts/update_iie.sh", "csg/scripts/update_imc.sh", "csg/scripts/update_imc_single.sh", "csg/scripts/update_optimizer.sh", "csg/scripts/update_optimizer_single.sh", "csg/scripts/update_re.sh", "csg/theory", "csg/topol", "index", "tools/index", "tools/reference", "tools/votca_property", "websiteAndDocumentation", "xtp-tutorials/DFTGWBSE_ENERGY", "xtp-tutorials/LAMMPS_KMC", "xtp-tutorials/QMMM_GROMACS", "xtp-tutorials/QMMM_LAMMPS", "xtp-tutorials/XTP-TUTORIAL", "xtp/Architecture", "xtp/XTP-MANUAL", "xtp/apdft", "xtp/coupling", "xtp/densityanalysis", "xtp/dftgwbse", "xtp/diabatization", "xtp/eanalyze", "xtp/einternal", "xtp/eqm", "xtp/excitoncoupling", "xtp/gencube", "xtp/gpu_benchmark", "xtp/ianalyze", "xtp/iexcitoncl", "xtp/iqm", "xtp/kmclifetime", "xtp/kmcmultiple", "xtp/log2mps", "xtp/mapchecker", "xtp/mol2orb", "xtp/molpol", "xtp/neighborlist", "xtp/orb2fchk", "xtp/orb2mol", "xtp/partialcharges", "xtp/pyxtp", "xtp/qmmm", "xtp/reference", "xtp/spectrum", "xtp/theory", "xtp/vaverage", "xtp/workflows_and_calculators", "xtp/xtp_basisset", "xtp/xtp_introduction", "xtp/xtp_map", "xtp/xtp_map_overview", "xtp/xtp_modify_jobfile", "xtp/xtp_parallel", "xtp/xtp_parallel_overview", "xtp/xtp_qmmm2qm", "xtp/xtp_run", "xtp/xtp_run_overview", "xtp/xtp_tools", "xtp/xtp_tools_overview", "xtp/xtp_update_mapfile"], "filenames": ["Architecture.rst", "CODE_OF_CONDUCT.rst", "DEVELOPERS_GUIDE.rst", "INSTALL.rst", "VOTCA_LANGUAGE_GUIDE.rst", "csg-tutorials/Tutorial.rst", "csg/advanced_topics.rst", "csg/bibliography.rst", "csg/csg_boltzmann.rst", "csg/csg_call.rst", "csg/csg_defaults.rst", "csg/csg_density.rst", "csg/csg_dlptopol.rst", "csg/csg_dump.rst", "csg/csg_fluctuations.rst", "csg/csg_fmatch.rst", "csg/csg_gmxtopol.rst", "csg/csg_imc_solve.rst", "csg/csg_inverse.rst", "csg/csg_map.rst", "csg/csg_orientcorr.rst", "csg/csg_part_dist.rst", "csg/csg_partial_rdf.rst", "csg/csg_property.rst", "csg/csg_radii.rst", "csg/csg_resample.rst", "csg/csg_reupdate.rst", "csg/csg_scripts.rst", "csg/csg_sphericalorder.rst", "csg/csg_stat.rst", "csg/csg_table.rst", "csg/csg_traj_force.rst", "csg/index.rst", "csg/input_files.rst", "csg/introduction.rst", "csg/mapping.rst", "csg/methods.rst", "csg/preparing.rst", "csg/reference.rst", "csg/scripts/add_POT.pl.rst", "csg/scripts/add_pot_generic.sh.rst", "csg/scripts/calc_density_generic.sh.rst", "csg/scripts/calc_kbint.sh.rst", "csg/scripts/calc_pressure_gromacs.sh.rst", "csg/scripts/calc_pressure_lammps.sh.rst", "csg/scripts/calc_rdf_generic.sh.rst", "csg/scripts/calc_target_rdf_generic.sh.rst", "csg/scripts/check_csg_xml.py.rst", "csg/scripts/clean_generic.sh.rst", "csg/scripts/cma_processor.py.rst", "csg/scripts/convergence_check_default.sh.rst", "csg/scripts/dist_adjust.pl.rst", "csg/scripts/dist_boltzmann_invert.pl.rst", "csg/scripts/dummy.sh.rst", "csg/scripts/functions_common.sh.rst", "csg/scripts/functions_dlpoly.sh.rst", "csg/scripts/functions_genericsim.sh.rst", "csg/scripts/functions_gromacs.sh.rst", "csg/scripts/iie.py.rst", "csg/scripts/imc_stat_generic.sh.rst", "csg/scripts/initialize_step_generic.sh.rst", "csg/scripts/initialize_step_genericsim.sh.rst", "csg/scripts/initialize_step_optimizer.sh.rst", "csg/scripts/initialize_step_re.sh.rst", "csg/scripts/inverse.sh.rst", "csg/scripts/kbibi_ramp_correction.pl.rst", "csg/scripts/lj_126.pl.rst", "csg/scripts/merge_tables.pl.rst", "csg/scripts/optimizer_parameters_to_potential.sh.rst", "csg/scripts/optimizer_prepare_state.sh.rst", "csg/scripts/optimizer_state_to_mapping.sh.rst", "csg/scripts/optimizer_state_to_potentials.sh.rst", "csg/scripts/optimizer_target_density.sh.rst", "csg/scripts/optimizer_target_pressure.sh.rst", "csg/scripts/optimizer_target_rdf.sh.rst", "csg/scripts/post_add.sh.rst", "csg/scripts/post_add_single.sh.rst", "csg/scripts/post_update_generic.sh.rst", "csg/scripts/post_update_generic_single.sh.rst", "csg/scripts/post_update_re_single.sh.rst", "csg/scripts/postadd_acc_convergence.sh.rst", "csg/scripts/postadd_average.sh.rst", "csg/scripts/postadd_compress.sh.rst", "csg/scripts/postadd_convergence.sh.rst", "csg/scripts/postadd_copyback.sh.rst", "csg/scripts/postadd_dummy.sh.rst", "csg/scripts/postadd_overwrite.sh.rst", "csg/scripts/postadd_plot.sh.rst", "csg/scripts/postadd_shift.sh.rst", "csg/scripts/postadd_smooth_at_cut_off.sh.rst", "csg/scripts/postupd_addlj.sh.rst", "csg/scripts/postupd_cibi_correction.sh.rst", "csg/scripts/postupd_extrapolate.sh.rst", "csg/scripts/postupd_ibi.sh.rst", "csg/scripts/postupd_kbibi_correction.sh.rst", "csg/scripts/postupd_pressure.sh.rst", "csg/scripts/postupd_scale.sh.rst", "csg/scripts/postupd_smooth.sh.rst", "csg/scripts/postupd_splinesmooth.sh.rst", "csg/scripts/potential_extrapolate.sh.rst", "csg/scripts/potential_shift.pl.rst", "csg/scripts/potential_to_dlpoly.sh.rst", "csg/scripts/potential_to_generic.sh.rst", "csg/scripts/potential_to_gromacs.sh.rst", "csg/scripts/potential_to_lammps.sh.rst", "csg/scripts/potentials_to_dlpoly.sh.rst", "csg/scripts/potentials_to_generic.sh.rst", "csg/scripts/pre_update_re.sh.rst", "csg/scripts/prepare_generic.sh.rst", "csg/scripts/prepare_generic_single.sh.rst", "csg/scripts/prepare_iie.sh.rst", "csg/scripts/prepare_imc.sh.rst", "csg/scripts/prepare_optimizer.sh.rst", "csg/scripts/prepare_optimizer_single.sh.rst", "csg/scripts/prepare_re.sh.rst", "csg/scripts/pressure_cor_simple.pl.rst", "csg/scripts/pressure_cor_wjk.pl.rst", "csg/scripts/resample_target.sh.rst", "csg/scripts/run_genericsim.sh.rst", "csg/scripts/run_gromacs.sh.rst", "csg/scripts/simplex_downhill_processor.pl.rst", "csg/scripts/table_average.sh.rst", "csg/scripts/table_change_flag.sh.rst", "csg/scripts/table_combine.pl.rst", "csg/scripts/table_dummy.sh.rst", "csg/scripts/table_extrapolate.pl.rst", "csg/scripts/table_functional.sh.rst", "csg/scripts/table_get_value.pl.rst", "csg/scripts/table_integrate.pl.rst", "csg/scripts/table_linearop.pl.rst", "csg/scripts/table_scale.pl.rst", "csg/scripts/table_smooth.pl.rst", "csg/scripts/table_smooth_at_cut_off.py.rst", "csg/scripts/table_switch_border.pl.rst", "csg/scripts/table_to_tab.pl.rst", "csg/scripts/table_to_xvg.pl.rst", "csg/scripts/tables_jackknife.pl.rst", "csg/scripts/tag_file.sh.rst", "csg/scripts/update_ibi.sh.rst", "csg/scripts/update_ibi_pot.pl.rst", "csg/scripts/update_ibi_single.sh.rst", "csg/scripts/update_iie.sh.rst", "csg/scripts/update_imc.sh.rst", "csg/scripts/update_imc_single.sh.rst", "csg/scripts/update_optimizer.sh.rst", "csg/scripts/update_optimizer_single.sh.rst", "csg/scripts/update_re.sh.rst", "csg/theory.rst", "csg/topol.rst", "index.rst", "tools/index.rst", "tools/reference.rst", "tools/votca_property.rst", "websiteAndDocumentation.rst", "xtp-tutorials/DFTGWBSE_ENERGY.ipynb", "xtp-tutorials/LAMMPS_KMC.ipynb", "xtp-tutorials/QMMM_GROMACS.ipynb", "xtp-tutorials/QMMM_LAMMPS.ipynb", "xtp-tutorials/XTP-TUTORIAL.rst", "xtp/Architecture.rst", "xtp/XTP-MANUAL.rst", "xtp/apdft.rst", "xtp/coupling.rst", "xtp/densityanalysis.rst", "xtp/dftgwbse.rst", "xtp/diabatization.rst", "xtp/eanalyze.rst", "xtp/einternal.rst", "xtp/eqm.rst", "xtp/excitoncoupling.rst", "xtp/gencube.rst", "xtp/gpu_benchmark.rst", "xtp/ianalyze.rst", "xtp/iexcitoncl.rst", "xtp/iqm.rst", "xtp/kmclifetime.rst", "xtp/kmcmultiple.rst", "xtp/log2mps.rst", "xtp/mapchecker.rst", "xtp/mol2orb.rst", "xtp/molpol.rst", "xtp/neighborlist.rst", "xtp/orb2fchk.rst", "xtp/orb2mol.rst", "xtp/partialcharges.rst", "xtp/pyxtp.rst", "xtp/qmmm.rst", "xtp/reference.rst", "xtp/spectrum.rst", "xtp/theory.rst", "xtp/vaverage.rst", "xtp/workflows_and_calculators.rst", "xtp/xtp_basisset.rst", "xtp/xtp_introduction.rst", "xtp/xtp_map.rst", "xtp/xtp_map_overview.rst", "xtp/xtp_modify_jobfile.rst", "xtp/xtp_parallel.rst", "xtp/xtp_parallel_overview.rst", "xtp/xtp_qmmm2qm.rst", "xtp/xtp_run.rst", "xtp/xtp_run_overview.rst", "xtp/xtp_tools.rst", "xtp/xtp_tools_overview.rst", "xtp/xtp_update_mapfile.rst"], "titles": ["The architecture of VOTCA", "Code of Conduct", "Developer and Contributor Guide", "Installation", "VOTCA Internal Contributor Language Guide", "CSG Tutorial", "Advanced topics", "Bibliography", "NAME", "NAME", "<no title>", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "add_POT.pl", "NAME", "NAME", "<no title>", "NAME", "CSG Manual", "Input files", "Introduction", "<no title>", "Methods", "Preparing coarse-grained runs", "Reference", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "NAME", "Theoretical background", "<no title>", "Welcome to VOTCA\u2019s documentation!", "TOOLS Manual", "Reference", "NAME", "Website and Documentation", "DFT + GWBSE Energy Calculation Using CH4", "Kinect Monte Carlo Simulations Using LAMMPS", "QMMM workflow using GROMACS and VOTCA-XTP", "QMMM workflow using LAMMPS and VOTCA-XTP", "XTP Tutorials", "Architecture of votca-xtp", "XTP Manual", "apdft", "coupling", "densityanalysis", "dftgwbse", "diabatization", "eanalyze", "einternal", "eqm", "excitoncoupling", "gencube", "gpu_benchmark", "ianalyze", "iexcitoncl", "iqm", "kmclifetime", "kmcmultiple", "log2mps", "mapchecker", "mol2orb", "molpol", "neighborlist", "orb2fchk", "orb2mol", "partialcharges", "XTP ASE Interface", "qmmm", "Reference", "spectrum", "Theory and Background", "vaverage", "Workflow and Calculator Structure", "NAME", "Introduction", "NAME", "xtp_map", "NAME", "NAME", "xtp_parallel", "NAME", "NAME", "xtp_run", "NAME", "xtp_tools", "NAME"], "terms": {"consist": [0, 2, 4, 5, 6, 33, 34, 37, 147, 159, 162, 164, 168, 174, 186], "three": [0, 5, 6, 7, 32, 33, 34, 156], "main": [0, 2, 5, 27, 36, 38, 54, 147, 153, 162, 164, 168, 174, 186], "librari": [0, 2, 3, 154, 155, 156, 157, 159], "tool": [0, 6, 7, 27, 33, 34, 36, 38, 45, 59, 154, 156, 157, 159, 170, 180, 184, 202, 203], "csg": [0, 2, 3, 4, 6, 10, 27, 30, 33, 34, 35, 36, 38, 45, 47, 54, 59, 64, 134, 135, 148, 153], "xtp": [0, 2, 3, 4, 153, 162, 164, 168, 174, 186, 187, 204], "while": [0, 34, 36, 37, 147], "structur": [0, 7, 33, 36, 147, 160, 185], "ha": [0, 2, 3, 4, 5, 6, 10, 28, 33, 34, 36, 37, 38, 147, 148, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "partial": [0, 147, 158, 168, 184], "histor": [0, 33], "reason": [0, 1, 2, 3, 5, 6, 33, 36], "gener": [0, 4, 5, 6, 7, 10, 26, 27, 30, 32, 33, 34, 38, 45, 46, 55, 56, 59, 60, 61, 62, 68, 69, 70, 71, 102, 108, 110, 118, 147, 148, 153, 158, 159, 161, 170, 175, 176, 177, 194, 195], "follow": [0, 1, 2, 3, 5, 6, 10, 32, 33, 34, 35, 36, 37, 38, 147, 148, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 201, 203], "rule": [0, 4, 10, 27, 38, 139], "thumb": [0, 10, 38], "hold": [0, 38, 147, 148], "provid": [0, 2, 3, 5, 6, 32, 33, 34, 36, 37, 147, 154, 155, 156, 157], "low": [0, 162, 164, 168, 174, 186], "level": [0, 1, 147, 151, 152, 156, 157, 162, 164, 168, 169, 174, 185, 186], "routin": [0, 27, 38, 91, 94, 171, 185], "thing": [0, 5, 10, 36, 38, 157], "ar": [0, 1, 2, 3, 5, 6, 8, 10, 11, 13, 20, 22, 25, 27, 29, 32, 33, 34, 35, 36, 37, 38, 39, 45, 54, 55, 113, 147, 148, 153, 154, 155, 156, 157, 168, 173, 174, 175, 176, 184, 186, 201, 203], "us": [0, 1, 2, 3, 4, 7, 9, 10, 12, 18, 25, 27, 32, 33, 34, 35, 36, 37, 38, 39, 41, 43, 44, 45, 46, 52, 53, 54, 55, 56, 57, 58, 59, 64, 70, 85, 87, 102, 103, 104, 109, 119, 120, 124, 126, 128, 143, 147, 148, 149, 153, 158, 159, 161, 162, 163, 164, 165, 166, 168, 169, 170, 173, 174, 175, 176, 177, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 192, 196, 197, 198, 200, 201, 202, 203], "e": [0, 1, 2, 3, 4, 6, 7, 10, 27, 33, 34, 35, 36, 38, 91, 116, 147, 153, 154, 155, 156, 157, 159, 164, 165, 166, 168, 172, 173, 174, 178, 182, 184, 186, 187, 196, 197, 198, 200, 201, 202, 203], "g": [0, 2, 3, 4, 5, 6, 7, 10, 17, 27, 33, 34, 35, 36, 38, 52, 147, 154, 156, 157, 159, 164, 165, 168, 173, 174, 182, 184, 186, 187, 196, 197, 198, 200, 201, 202, 203], "calcul": [0, 2, 7, 10, 11, 14, 20, 22, 24, 27, 28, 29, 33, 34, 36, 37, 38, 42, 46, 50, 54, 58, 65, 66, 72, 73, 74, 121, 128, 129, 136, 145, 147, 148, 155, 158, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 203], "class": [0, 27, 38, 101, 102, 104, 159, 185], "which": [0, 1, 2, 3, 4, 5, 6, 10, 23, 27, 33, 34, 36, 37, 38, 54, 127, 147, 149, 153, 154, 156, 157, 159, 162, 164, 168, 171, 173, 174, 175, 176, 184, 186], "i": [0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 11, 13, 17, 20, 21, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 37, 38, 39, 50, 54, 55, 56, 57, 93, 101, 102, 103, 104, 113, 116, 125, 127, 128, 130, 134, 139, 141, 147, 148, 149, 153, 154, 155, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 200, 201], "abstract": [0, 33, 159], "base": [0, 5, 7, 10, 12, 16, 19, 27, 33, 36, 37, 38, 83, 147, 148, 153, 155, 156, 157, 197, 198], "all": [0, 1, 2, 3, 4, 6, 9, 10, 11, 21, 27, 29, 33, 34, 35, 36, 37, 38, 42, 50, 54, 69, 71, 75, 76, 77, 78, 79, 80, 86, 99, 103, 104, 105, 106, 124, 135, 147, 153, 154, 156, 157, 159, 164, 168, 169, 174, 181, 185, 186, 197, 198, 200, 201, 202, 203], "most": [0, 2, 3, 5, 6, 33, 34, 36, 37, 159], "properti": [0, 4, 5, 10, 27, 35, 36, 38, 54, 145, 147, 148, 154, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "respons": [0, 180, 186], "read": [0, 2, 5, 6, 10, 13, 21, 25, 27, 33, 34, 36, 38, 54, 113, 129, 134, 153, 154, 158, 159, 161, 163, 164, 167, 170, 175, 177, 180, 184, 188, 197, 198], "write": [0, 2, 6, 8, 11, 19, 22, 25, 27, 29, 33, 36, 37, 38, 43, 44, 134, 136, 147, 154, 155, 156, 157, 161, 167, 171, 173, 175, 176, 180, 184, 185, 186, 187, 190, 194, 195, 196, 197, 198], "xml": [0, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 18, 19, 22, 23, 27, 28, 29, 33, 34, 36, 37, 38, 47, 54, 57, 64, 117, 148, 151, 152, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "file": [0, 4, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 34, 42, 47, 50, 54, 55, 56, 57, 64, 69, 71, 82, 84, 99, 103, 104, 117, 121, 124, 126, 134, 135, 136, 137, 147, 148, 151, 152, 153, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 199, 200, 201, 204], "handl": [0, 2, 27, 37, 38, 143, 159], "option": [0, 5, 6, 10, 33, 34, 35, 37, 39, 40, 41, 43, 44, 45, 46, 48, 50, 53, 54, 55, 56, 57, 59, 60, 61, 62, 63, 66, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 101, 102, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 122, 131, 133, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 155, 156, 157, 158, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 191], "insid": [0, 27, 29, 33, 36, 38, 54, 157, 159, 187, 196], "In": [0, 1, 2, 3, 4, 5, 27, 33, 34, 36, 37, 38, 39, 52, 134, 139, 147, 153, 154, 155, 156, 157, 159, 170], "domain": 0, "relat": [0, 3, 10, 33, 36, 38, 147], "should": [0, 2, 4, 5, 6, 10, 27, 33, 34, 36, 37, 38, 52, 54, 147, 154, 156, 157, 159, 164, 168, 170, 171, 174, 180, 186], "end": [0, 2, 10, 27, 33, 36, 38, 54, 125, 133, 147, 156, 157], "up": [0, 2, 5, 27, 36, 38, 39, 40, 48, 147, 156, 157, 175, 176, 185], "addition": [0, 36, 37, 147, 159], "pull": [0, 2, 3, 153], "eigen": [0, 2, 3, 29, 38, 156, 157], "vector": [0, 3, 4, 11, 20, 33, 38, 147], "matrix": [0, 3, 5, 6, 35, 36, 38, 147, 156, 157, 159, 162, 164, 168, 174, 186], "linear": [0, 5, 10, 17, 25, 27, 36, 38, 99, 124, 125, 129, 147, 162, 164, 168, 174, 180, 186], "algebra": 0, "function": [0, 4, 5, 7, 9, 10, 20, 27, 30, 33, 34, 35, 37, 38, 54, 55, 56, 57, 93, 99, 125, 126, 133, 138, 140, 141, 142, 144, 145, 147, 154, 156, 157, 159, 162, 164, 166, 168, 174, 185, 186, 188], "contain": [0, 2, 4, 5, 6, 10, 15, 19, 27, 31, 33, 34, 35, 36, 37, 38, 39, 54, 148, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 192], "everyth": 0, "coars": [0, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 38, 65, 91, 94, 147, 149, 161, 162, 164, 168, 174, 184, 186], "grain": [0, 6, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 25, 26, 27, 28, 29, 32, 33, 34, 35, 36, 38, 65, 91, 94, 147, 149], "atomist": [0, 7, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 36, 37, 38, 147], "potenti": [0, 5, 6, 7, 10, 26, 27, 30, 33, 34, 38, 39, 58, 66, 68, 71, 86, 89, 90, 92, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 108, 109, 110, 111, 112, 128, 132, 134, 135, 141, 143, 147, 156, 157, 161, 162, 164, 168, 174, 186], "thi": [0, 1, 2, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 49, 51, 52, 54, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 75, 76, 77, 78, 79, 86, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 151, 152, 153, 154, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "includ": [0, 1, 3, 5, 6, 21, 23, 27, 29, 33, 34, 36, 37, 38, 45, 54, 147, 156, 157, 159, 186, 188], "filepars": 0, "writer": 0, "mani": [0, 5, 10, 34, 36, 38, 148, 157], "molecular": [0, 5, 7, 20, 34, 36, 38, 147, 149, 154, 159, 162, 164, 168, 174, 186], "dynam": [0, 3, 5, 34, 37, 149, 159, 164, 168, 174, 185, 186], "fileformat": 0, "from": [0, 1, 2, 3, 4, 5, 6, 7, 10, 11, 13, 14, 22, 26, 27, 28, 31, 32, 33, 34, 35, 36, 37, 38, 39, 54, 55, 56, 57, 58, 70, 116, 128, 136, 147, 151, 152, 153, 154, 155, 158, 159, 161, 162, 163, 164, 168, 169, 170, 174, 175, 177, 180, 184, 185, 186, 187, 188, 190, 192, 194, 195, 196, 197, 198, 200, 201], "xyz": [0, 2, 4, 5, 10, 38, 154, 159, 185, 186], "gromac": [0, 3, 7, 8, 9, 10, 11, 12, 14, 15, 16, 19, 20, 22, 24, 26, 27, 28, 29, 30, 31, 33, 34, 36, 37, 38, 41, 43, 48, 57, 59, 61, 103, 106, 119, 158], "lammp": [0, 7, 10, 27, 30, 33, 34, 36, 38, 44, 104, 134, 158], "input": [0, 6, 10, 25, 26, 27, 32, 34, 35, 37, 38, 52, 70, 71, 99, 103, 104, 117, 122, 132, 137, 147, 148, 156, 157, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 199], "format": [0, 4, 5, 6, 10, 12, 27, 34, 36, 37, 38, 101, 102, 104, 105, 106, 134, 135, 148, 151, 152, 159, 180, 182], "next": [0, 27, 36, 37, 38, 144, 153, 156, 157], "atom": [0, 4, 5, 6, 7, 13, 33, 34, 35, 36, 37, 38, 147, 156, 157, 159, 161, 162, 164, 165, 166, 168, 174, 184, 185, 186], "coordin": [0, 5, 6, 7, 10, 21, 27, 33, 38, 91, 147, 154, 156, 157, 159, 186, 194, 195], "veloc": [0, 6, 19, 33, 38, 155, 190], "also": [0, 2, 3, 5, 6, 15, 16, 25, 27, 33, 34, 36, 37, 38, 39, 121, 129, 141, 147, 154, 156, 157, 159, 161, 162, 163, 164, 165, 168, 169, 170, 174, 177, 179, 180, 182, 183, 184, 186, 188], "topologi": [0, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 34, 35, 36, 148, 155, 158, 194, 195], "reader": 0, "allow": [0, 5, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 34, 36, 37, 38, 42, 51, 52, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 134, 135, 147, 148, 151, 152, 154, 156, 157, 175, 176, 194, 195, 197, 198, 200, 201, 202, 203], "you": [0, 2, 3, 5, 6, 10, 32, 33, 34, 36, 38, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 185, 186, 187, 196], "belong": [0, 27, 33, 34, 38, 54, 147, 148, 153, 159], "molecul": [0, 2, 5, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 24, 28, 29, 33, 34, 35, 36, 37, 38, 148, 156, 157, 159, 162, 168, 170, 174, 185, 186, 190], "interact": [0, 2, 6, 7, 8, 9, 10, 15, 26, 27, 29, 32, 33, 34, 35, 38, 45, 52, 54, 71, 86, 103, 104, 113, 141, 143, 144, 158, 186], "exist": [0, 2, 6, 12, 27, 34, 36, 38, 55, 56, 57, 136, 159, 187, 196], "etc": [0, 2, 3, 5, 18, 27, 33, 36, 37, 38, 64, 182], "inform": [0, 1, 2, 3, 5, 9, 10, 18, 27, 33, 36, 37, 38, 54, 64, 148, 149, 153, 154, 155, 156, 157, 159], "backbon": 0, "algorithm": [0, 2, 5, 7, 10, 20, 27, 36, 38, 120, 144, 147, 155], "c": [0, 2, 3, 4, 5, 7, 20, 27, 33, 34, 36, 38, 65, 91, 94, 125, 147, 149, 154, 155, 156, 157, 159, 194, 195, 197, 198, 200, 201, 202, 203], "code": [0, 4, 5, 32, 34, 153], "varieti": 0, "addit": [0, 10, 27, 29, 33, 34, 36, 38, 39, 134, 139, 147], "script": [0, 2, 6, 9, 10, 18, 23, 25, 27, 29, 34, 36, 37, 39, 40, 41, 42, 43, 44, 46, 48, 51, 53, 54, 59, 60, 61, 62, 63, 64, 65, 66, 68, 69, 70, 71, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 134, 135, 136, 138, 139, 140, 141, 142, 143, 144, 145, 146, 149, 154, 155, 156, 157, 159], "variou": [0, 2, 34, 36, 147], "languag": [0, 1, 34, 153], "lot": [0, 3, 9, 10, 18, 27, 38, 64], "electron": [0, 1, 154, 156, 157, 158, 162, 163, 164, 165, 168, 174, 175, 176, 186], "state": [0, 2, 7, 10, 27, 37, 38, 69, 70, 71, 120, 147, 155, 156, 157, 161, 163, 164, 165, 166, 167, 168, 169, 170, 172, 173, 174, 178, 182, 184, 185, 186, 194, 195, 197, 198, 200, 201], "dft": [0, 156, 157, 158, 159, 160, 162, 164, 168, 174, 180, 186], "gw": [0, 154, 156, 157, 159, 160, 164, 168, 174, 186], "bse": [0, 154, 156, 157, 159, 160, 164, 165, 168, 174, 186], "coupl": [0, 3, 36, 157, 158, 160, 169, 172, 173, 174, 191, 203], "classic": [0, 6, 156, 157, 169, 173, 178, 181, 186], "environ": [0, 1, 3, 8, 38, 158, 160], "qm": [0, 154, 158, 161, 168, 174, 177, 178, 184, 186, 194, 195], "mm": [0, 156, 157], "exciton": [0, 149, 156, 157, 164, 168, 169, 173, 174, 181, 186, 188], "transport": [0, 149, 154, 156, 157, 160, 176, 181, 200, 201, 202, 203], "simul": [0, 2, 6, 7, 10, 14, 25, 27, 33, 34, 36, 37, 38, 48, 55, 56, 57, 61, 106, 118, 119, 134, 147, 149, 158, 175, 176, 194, 195], "here": [0, 2, 3, 5, 10, 33, 34, 36, 38, 147, 149, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 185, 186], "similar": [0, 2, 3, 5, 6, 10, 36, 37, 38], "quantum": 0, "chemistri": 0, "packag": [0, 2, 5, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 34, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 149, 151, 152, 153, 154, 155, 156, 157, 162, 164, 168, 174, 177, 186, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "orca": [0, 154, 159, 162, 164, 168, 174, 177, 180, 186], "its": [0, 1, 2, 3, 5, 6, 27, 34, 36, 38, 99, 147, 153, 159], "own": [0, 2, 5, 6, 34, 36, 158], "implement": [0, 2, 3, 6, 27, 34, 36, 38, 55, 56, 60, 62, 63, 89, 92, 95, 96, 97, 98, 107, 114, 138, 141, 142, 144, 146, 147, 156, 157, 159], "contrast": [0, 36, 147], "openmp": [0, 156, 157, 159, 197, 198], "parallel": [0, 3, 5, 157], "cuda": 0, "acceler": 0, "some": [0, 2, 3, 5, 10, 27, 33, 36, 38, 39, 52, 54, 134, 139, 141, 147, 154, 156, 157, 159], "part": [0, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 151, 152, 153, 156, 157, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "besid": 0, "3": [0, 2, 5, 7, 20, 27, 33, 36, 37, 38, 99, 102, 103, 104, 121, 122, 125, 147, 154, 155, 156, 157, 164, 165, 168, 174, 184, 186, 187, 188, 196], "folder": [0, 2, 3, 5, 6, 36, 153, 154, 156, 157, 162, 164, 168, 174, 186, 187, 192], "we": [0, 1, 2, 3, 4, 5, 6, 7, 10, 33, 36, 38, 147, 153, 154, 155, 156, 157, 159, 185], "have": [0, 1, 2, 3, 4, 5, 10, 33, 34, 36, 37, 38, 147, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "tutori": [0, 10, 32, 33, 36, 38, 154, 159], "respect": [0, 1, 4, 10, 14, 34, 36, 38, 147, 155, 186], "interest": [1, 5, 34, 147], "foster": 1, "an": [1, 2, 3, 4, 6, 7, 8, 10, 12, 19, 27, 33, 34, 35, 36, 38, 39, 54, 61, 91, 147, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "open": [1, 33], "welcom": 1, "contributor": 1, "maintain": [1, 2], "make": [1, 3, 5, 6, 10, 27, 32, 36, 37, 38, 54, 75, 76, 77, 78, 79, 125, 153, 156, 157, 162, 164, 168, 174, 186], "particip": 1, "project": [1, 5, 33, 162, 164, 168, 174, 186], "commun": 1, "harass": 1, "free": [1, 7, 32, 36, 147], "experi": [1, 36], "everyon": 1, "regardless": 1, "ag": 1, "bodi": [1, 2, 5, 7, 32, 33, 34], "size": [1, 4, 5, 10, 33, 36, 37, 38, 156, 157, 166, 172, 197, 198], "disabl": [1, 3, 8, 9, 12, 14, 15, 16, 18, 19, 26, 27, 28, 33, 38, 64, 162, 164, 168, 174, 186], "ethnic": 1, "gender": 1, "ident": [1, 33, 35, 38, 147], "express": [1, 10, 34, 36, 38, 147], "nation": [1, 32], "person": 1, "appear": [1, 2, 3], "race": 1, "religion": 1, "sexual": 1, "orient": [1, 7, 20, 32, 34, 38], "exampl": [1, 2, 3, 4, 5, 6, 10, 33, 34, 36, 147, 153, 159, 185], "behavior": 1, "contribut": [1, 5, 7, 10, 20, 27, 36, 38, 128, 147, 153, 156, 157], "creat": [1, 2, 3, 4, 5, 6, 10, 12, 16, 19, 27, 33, 36, 37, 38, 50, 121, 124, 126, 153, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "posit": [1, 2, 10, 27, 33, 36, 38, 47, 58, 132, 147, 155, 156, 157, 161, 190], "inclus": 1, "Being": 1, "differ": [1, 2, 3, 4, 5, 6, 7, 10, 27, 33, 34, 36, 38, 72, 73, 74, 147, 156, 157, 158, 159, 166, 170, 176, 180, 182, 186], "viewpoint": 1, "gracefulli": 1, "accept": [1, 153], "construct": [1, 5, 34, 156, 157], "critic": [1, 6, 27, 38, 54], "focus": [1, 149], "what": [1, 2, 5, 7, 10, 27, 34, 36, 38, 81, 83, 147, 158, 159], "best": [1, 2, 10, 32, 38, 147], "show": [1, 6, 9, 18, 27, 36, 38, 42, 47, 49, 51, 52, 54, 58, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 157, 187, 192, 196, 199, 204], "empathi": 1, "toward": [1, 36, 186], "other": [1, 2, 10, 27, 33, 34, 37, 38, 54, 86, 93, 125, 147, 148, 153, 159, 164, 168, 174, 186], "member": [1, 2, 10, 38], "unaccept": 1, "The": [1, 2, 4, 6, 7, 10, 12, 19, 20, 27, 32, 33, 34, 35, 36, 37, 38, 130, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196, 201, 203], "imageri": 1, "unwelcom": 1, "attent": [1, 37], "advanc": [1, 32], "troll": 1, "insult": 1, "derogatori": 1, "comment": [1, 3, 21, 25, 27, 37, 38, 54, 154, 155], "polit": 1, "attack": 1, "public": [1, 2, 5, 6], "privat": [1, 2], "publish": 1, "physic": [1, 147], "address": [1, 35, 38], "without": [1, 2, 3, 5, 9, 10, 34, 36, 38, 154, 156, 157, 161, 162, 163, 164, 165, 168, 169, 170, 171, 174, 177, 179, 180, 182, 183, 184, 186, 188], "explicit": [1, 2, 164, 168, 174, 186], "permiss": 1, "could": [1, 2, 4, 5, 36, 147, 154, 156], "consid": [1, 4, 5, 10, 14, 21, 27, 28, 36, 38, 52, 147, 154, 162, 164, 168, 169, 174, 180, 186], "inappropri": 1, "profession": 1, "set": [1, 3, 5, 6, 9, 10, 18, 19, 21, 22, 25, 27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 158, 162, 164, 166, 168, 174, 176, 179, 185, 186, 187, 192], "clarifi": 1, "expect": [1, 156, 157, 175, 176], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 164, 168, 174, 186], "appropri": [1, 2, 3, 5, 36], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 164, 168, 174, 186], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 175, 176], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 162, 164, 168, 174, 186], "edit": [1, 37], "reject": [1, 2], "commit": [1, 2], "wiki": 1, "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 130, 133, 162, 164, 168, 174, 186], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 159], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 168, 184, 185], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 162, 164, 168, 174, 186], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 168, 186], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 196, 197, 198, 200, 201, 202, 203], "social": 1, "media": 1, "account": [1, 10, 36, 38], "act": [1, 8, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36], "further": [1, 5, 36, 37, 154, 156], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 185, 186], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 158, 185, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 159, 187, 196], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 159, 162, 164, 168, 174, 186], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 186, 197, 198, 200, 201, 202, 203], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 159, 164, 168, 174, 186], "good": [1, 2, 36, 37, 147], "faith": 1, "face": 1, "temporari": [1, 162, 164, 168, 174, 186], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 163, 181], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 162, 164, 166, 168, 172, 174, 185, 186, 187, 194, 195, 196, 197, 198, 200, 201], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 154, 155, 156, 157, 162, 164, 165, 168, 174, 175, 176, 181, 184, 186, 187, 194, 195, 196, 197, 198, 200, 201, 202, 203], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 176, 180, 186], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 197, 198, 200, 201, 202, 203], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157], "page": [2, 6], "design": [2, 159], "give": [2, 3, 5, 10, 27, 36, 38, 54, 159, 168, 184], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 170, 187, 196, 204], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 159], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 175, 176], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 187, 192, 196, 199, 204], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 159, 162, 164, 168, 174, 186], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 161, 162, 163, 164, 165, 167, 169, 170, 171, 177, 179, 180, 182, 183, 184, 188], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147], "were": [2, 4, 36], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 159, 160], "being": [2, 3, 6, 10, 36, 38], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 171, 174, 175, 185, 197, 198, 200, 201, 202, 203], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196], "directli": [2, 6, 33, 36, 37, 157], "properli": [2, 33], "automat": [2, 3, 10, 27, 32, 33, 36, 37, 38, 54, 147, 153, 154], "found": [2, 5, 27, 33, 34, 36, 37, 38, 54, 147, 149, 153, 156, 157, 159], "each": [2, 3, 5, 6, 10, 27, 33, 34, 35, 36, 38, 143, 144, 147, 156, 157, 159, 171, 174, 186, 197, 198], "cmake": [2, 153, 159], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 180], "your": [2, 3, 5, 6, 32, 158, 185], "easiest": [2, 36], "just": [2, 37, 154, 156, 157], "bot": 2, "pr": [2, 153], "A": [2, 5, 7, 10, 27, 33, 34, 35, 36, 37, 38, 65, 91, 94, 115, 116, 125, 147, 153, 154, 156, 157, 162, 169, 174, 187, 196], "complet": [2, 6, 10, 32, 33, 36, 37, 38, 154, 155, 156, 157], "overview": [2, 5, 36, 153], "doc": [2, 36, 153], "everi": [2, 3, 5, 10, 11, 21, 22, 27, 29, 33, 36, 38, 60, 62, 63, 148, 155, 175], "drag": 2, "chang": [2, 3, 5, 6, 10, 25, 27, 34, 36, 37, 38, 52, 67, 83, 100, 120, 122, 129, 134, 135, 147, 154, 155, 156, 157, 185, 197, 198, 200, 201], "copyright": 2, "fortun": 2, "find": [2, 3, 5, 6, 27, 38, 54, 147, 153, 155, 156, 157, 159, 185], "small": [2, 5, 10, 36, 37, 38, 147, 154, 156, 157, 159, 164, 168, 174, 186], "request": [2, 153, 156, 157], "master": [2, 3, 27, 30, 32, 38, 64], "repositori": [2, 4], "built": [2, 36], "machin": 2, "cloud": 2, "linux": 2, "distribut": [2, 5, 6, 7, 10, 11, 21, 27, 29, 33, 34, 37, 38, 45, 51, 52, 109, 117, 147, 180], "nativ": [2, 3, 156, 157], "support": [2, 5, 6, 27, 33, 36, 37, 38, 141, 187, 196], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 170, 182, 187, 192], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 159, 169], "default": [2, 3, 5, 6, 9, 10, 11, 21, 25, 27, 30, 33, 35, 36, 37, 38, 47, 50, 52, 53, 57, 85, 99, 100, 121, 123, 125, 126, 128, 134, 135, 148, 155, 156, 157, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190], "virtual": 2, "first": [2, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 71, 125, 147, 148, 153, 156, 157, 159, 185, 186, 194, 195, 197, 198, 200, 201], "docker": 2, "necessari": [2, 3, 5, 6, 36], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 159], "buildenv": 2, "below": [2, 3, 5, 6, 33, 36, 37, 170, 180, 186], "imag": 2, "hub": 2, "basic": [2, 6, 27, 36, 38, 116, 153, 159], "requir": [2, 5, 6, 33, 34, 36, 37, 147, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "itself": [2, 34, 36, 147, 185], "registri": 2, "actual": [2, 5, 36], "top": [2, 5, 6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 37, 38], "result": [2, 3, 5, 6, 10, 27, 31, 36, 37, 38, 39, 136, 154, 155, 156, 157, 159, 184], "well": [2, 5, 6, 29, 34, 35, 36, 37, 38, 147, 149], "more": [2, 3, 5, 10, 33, 34, 36, 37, 38, 147, 154, 155, 156, 157, 159, 187, 196], "workflow": [2, 34, 38, 147, 158, 160], "onli": [2, 3, 6, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 25, 26, 27, 28, 29, 31, 33, 36, 37, 38, 54, 64, 67, 123, 125, 129, 147, 153, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "trigger": 2, "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 159], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 186], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 159, 162, 164, 168, 174, 186, 187, 196], "box": [2, 5, 11, 14, 22, 33, 36, 38, 175, 176], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157], "date": 2, "updat": [2, 3, 6, 10, 26, 27, 29, 30, 33, 34, 38, 58, 75, 76, 77, 78, 79, 91, 92, 93, 94, 95, 96, 97, 98, 107, 125, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 153, 156, 157, 164, 168, 174, 186, 187, 204], "type": [2, 3, 5, 6, 9, 10, 11, 21, 24, 25, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 134, 135, 147, 148, 156, 157, 165, 169, 174, 176, 181, 185, 188], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 159], "far": [2, 5, 147, 153, 170], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 162, 164, 168, 174, 186], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 161, 162, 164, 168, 174, 186], "2": [2, 3, 5, 7, 10, 11, 20, 27, 36, 37, 38, 52, 121, 123, 125, 126, 128, 133, 147, 151, 152, 153, 154, 155, 156, 157, 162, 164, 165, 168, 174, 184, 186, 188], "superdori": 2, "administr": 2, "mpi": [2, 5], "p": [2, 3, 4, 5, 6, 7, 10, 27, 36, 38, 65, 91, 94, 147, 154, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "birthplac": 2, "superuzma": 2, "superkurt": 2, "occas": 2, "kurt": 2, "kremer": [2, 7, 27, 38, 91, 116], "60th": 2, "birthdai": 2, "5": [2, 3, 5, 7, 10, 36, 38, 154, 155, 156, 157, 162, 164, 168, 169, 170, 171, 172, 174, 180, 181, 186, 187, 188, 196], "supervictor": 2, "victor": 2, "r\u00fchle": [2, 7], "one": [2, 3, 4, 5, 6, 10, 19, 27, 33, 36, 37, 38, 54, 86, 93, 139, 147, 154, 156, 157], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 151, 152, 154, 155, 156, 157, 170], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147], "grandmoth": 2, "start": [2, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 32, 37, 38, 64, 147, 153, 155, 156, 157, 170, 194, 195, 197, 198, 200, 201], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 160, 164, 168, 174, 186, 188], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 159], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153], "now": [2, 5, 6, 36, 37, 149, 154, 155, 156, 157], "effort": 2, "realli": 2, "enforc": [2, 10, 27, 38, 109], "practic": [2, 10, 36, 38, 147, 154], "practices1": 2, "practices2": 2, "few": [2, 10, 27, 36, 38, 81, 153], "goe": 2, "filenam": [2, 10, 38, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 187, 188, 190, 196, 204], "written": [2, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 155, 156, 157, 168, 173, 174, 176, 186], "lowercas": [2, 36], "same": [2, 4, 5, 6, 10, 27, 33, 36, 37, 38, 125, 147, 168, 184, 186], "work": [2, 3, 5, 6, 8, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 47, 54, 129, 147, 153, 154, 155, 157], "rel": [2, 7, 10, 26, 27, 32, 38, 63, 107, 114, 123, 146], "quotat": 2, "mark": [2, 27, 36, 37, 38, 54], "h": [2, 5, 7, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 51, 52, 58, 64, 65, 67, 100, 121, 123, 125, 126, 127, 128, 129, 130, 132, 134, 135, 147, 151, 152, 154, 155, 156, 157, 166, 172, 178, 186, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "anoth": [2, 3, 36, 37, 147], "modul": [2, 3, 34, 153], "want": [2, 5, 10, 33, 36, 38, 153, 154, 157, 159, 185, 187, 196], "anglular": 2, "bracket": 2, "One": [2, 3, 7, 10, 36, 38], "guard": 2, "templat": [2, 5, 10, 12, 27, 38, 70], "votca_votca": 2, "name_class": 2, "name_h": 2, "where": [2, 3, 5, 10, 20, 27, 28, 33, 35, 36, 37, 38, 113, 115, 147, 148, 153, 159, 162, 164, 168, 174, 184, 186], "replac": [2, 10, 27, 38, 51, 135, 159], "whichev": 2, "compon": [2, 5, 7, 10, 27, 38, 90, 91, 154, 162, 164, 168, 174, 186], "describ": [2, 4, 6, 27, 33, 34, 36, 37, 38, 65, 91, 94, 147, 148, 154, 155, 156, 157], "ifndef": 2, "endif": 2, "never": [2, 36, 159], "namespac": 2, "avoid": [2, 27, 36, 37, 38, 123], "If": [2, 3, 4, 5, 6, 10, 11, 13, 22, 25, 29, 32, 33, 36, 37, 38, 147, 153, 154, 155, 157, 159, 164, 168, 174, 186], "forward": [2, 159], "declar": 2, "unless": 2, "veri": [2, 6, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 36, 38, 151, 152, 154, 156, 157, 159, 194, 195, 197, 198, 200, 201, 202, 203], "long": [2, 4, 5, 10, 36, 38, 147], "obscur": 2, "underli": [2, 147, 159], "difficult": [2, 36], "discern": 2, "variabl": [2, 3, 10, 27, 34, 36, 38, 54, 126, 147, 154, 155, 156, 157, 160], "meant": 2, "normal": [2, 10, 25, 27, 33, 34, 35, 36, 38, 52, 147, 159, 162, 164, 168, 174, 186], "upper": [2, 10, 37, 38, 154, 188], "case": [2, 3, 4, 5, 6, 10, 27, 33, 34, 36, 38, 125, 147, 154, 157, 165], "order": [2, 3, 5, 6, 7, 27, 28, 33, 36, 37, 38, 39, 147, 156, 157, 164, 168, 174, 185, 186], "access": [2, 3], "modifi": [2, 5, 10, 16, 27, 33, 36, 37, 38, 58, 153, 154, 156, 157, 197, 198, 200, 201, 202, 203], "definit": [2, 5, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 35, 36, 37, 38, 147, 148, 156, 157, 168, 173, 174, 177, 178, 186, 194, 195], "protect": 2, "There": [2, 5, 27, 36, 38, 141, 153], "typedef": [2, 4], "method": [2, 4, 6, 7, 10, 27, 32, 34, 37, 38, 58, 59, 63, 93, 107, 109, 112, 114, 120, 125, 138, 140, 141, 142, 146, 149, 154, 157, 162, 164, 165, 168, 172, 174, 181, 184, 186], "place": [2, 27, 32, 38, 57, 156, 157], "sourc": [2, 5, 10, 27, 32, 34, 38, 54, 67, 153, 159], "inlin": [2, 157], "exce": 2, "singl": [2, 5, 27, 34, 36, 37, 38, 68, 76, 78, 79, 140, 147, 156, 157, 159, 160, 164, 168, 174, 186], "line": [2, 5, 6, 10, 27, 36, 37, 38, 54, 71, 130, 155, 158, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "lower": [2, 3, 5, 10, 36, 38, 147, 154, 188], "_": [2, 36, 147], "begin": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 54, 147, 194, 195], "letter": [2, 147], "0": [2, 3, 4, 5, 7, 8, 10, 11, 14, 15, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 51, 52, 109, 115, 116, 124, 126, 129, 147, 154, 155, 156, 157, 162, 164, 165, 166, 168, 169, 172, 174, 175, 176, 180, 185, 186, 187, 188, 194, 195, 196, 197, 198, 200, 201], "must": [2, 5, 33, 35, 36, 37, 38, 147, 185, 186, 187, 196], "return": [2, 4, 27, 33, 38, 57, 157], "constant": [2, 10, 27, 36, 37, 38, 99, 124, 125, 147, 156, 157, 164, 168, 174, 181, 186], "refer": [2, 5, 10, 11, 14, 19, 27, 28, 31, 32, 33, 34, 35, 36, 37, 46, 70, 147, 150, 156, 157, 160, 186], "keep": [2, 4, 34, 162, 164, 168, 174, 186], "const": 2, "int": [2, 4, 27, 38, 54, 99, 116, 154, 157, 162, 164, 165, 168, 169, 170, 171, 174, 175, 176, 180, 185, 186, 188], "getid": 2, "void": 2, "setid": 2, "_id": 2, "remain": [2, 36, 147, 156, 157], "short": [2, 5, 6, 23, 36, 38, 147, 153, 154, 155, 156, 157, 164, 168, 174, 186, 197, 198, 200, 201, 202, 203], "than": [2, 3, 5, 10, 27, 34, 36, 37, 38, 50, 155, 164, 168, 174, 176, 186], "boolean": [2, 10, 38], "argument": [2, 5, 9, 27, 38, 47, 54, 55, 56, 57, 58, 68, 132, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "sparingli": 2, "sparringli": 2, "object": [2, 4, 7, 32, 34, 159], "copi": [2, 5, 6, 10, 27, 36, 38, 54, 67, 84, 156, 157], "doe": [2, 5, 6, 10, 27, 33, 35, 36, 38, 39, 52, 53, 134, 139, 147, 154], "perform": [2, 5, 8, 10, 15, 25, 27, 34, 36, 38, 123, 129, 144, 147, 154, 156, 157, 159, 162, 164, 165, 168, 174, 175, 186, 197, 198], "delet": [2, 3, 5, 36, 37, 153, 154, 156, 157], "later": [2, 5, 33, 35, 37, 38, 154], "unique_ptr": 2, "call": [2, 3, 5, 6, 9, 10, 15, 23, 25, 27, 29, 36, 37, 38, 54, 115, 116, 153, 159], "yourself": 2, "multipl": [2, 5, 10, 27, 28, 33, 38, 54, 147, 154, 156, 157, 158, 159, 162, 164, 168, 174, 176, 186, 197, 198, 200, 201, 202, 203], "last": [2, 5, 6, 10, 21, 27, 36, 37, 38, 54, 100, 156, 157], "aliv": 2, "shared_ptr": 2, "ownership": 2, "visit": 2, "raw": 2, "better": [2, 5, 36], "ever": 2, "explicitli": [2, 5, 10, 38, 159, 186], "did": [2, 33, 156, 157], "someth": [2, 27, 38, 54, 153, 156, 157], "wrong": [2, 33], "out": [2, 5, 6, 11, 12, 16, 18, 19, 21, 25, 26, 27, 29, 31, 33, 36, 37, 38, 42, 49, 51, 52, 54, 64, 67, 68, 71, 100, 123, 125, 128, 129, 134, 135, 136, 139, 154, 155, 156, 157, 176, 194, 195], "clear": [2, 4, 6, 11, 22, 29, 33, 38, 148], "duplic": [2, 27, 38, 54], "vector3d": 2, "readabl": 2, "import": [2, 3, 5, 33, 34, 37, 147, 154, 155, 156, 157, 185], "eleg": 2, "leav": 2, "especi": [2, 5], "try": [2, 6, 36, 159], "pass": [2, 157], "them": [2, 3, 5, 6, 33, 36, 153, 154, 156, 157, 159, 167], "around": [2, 3, 36], "prefer": [2, 5, 185], "futur": [2, 16, 37, 38], "need": [2, 3, 4, 5, 6, 8, 10, 12, 16, 26, 27, 28, 34, 36, 37, 38, 55, 105, 106, 117, 147, 153, 154, 155, 156, 157, 159, 164, 168, 174, 186], "clutter": 2, "codebas": 2, "unus": 2, "votca_language_guid": [2, 153], "src": [2, 27, 38, 67, 123, 129, 159], "libtool": 2, "libcsg": 2, "boost": 2, "framework": [2, 6, 7, 9, 10, 33, 34, 36, 38], "link": [2, 5, 6, 33, 147, 159], "outlin": [2, 6, 36], "vec": [2, 147], "been": [2, 3, 4, 5, 6, 36, 147, 154, 155, 156, 157], "done": [2, 5, 11, 13, 22, 27, 29, 33, 34, 36, 37, 38, 54, 147, 154, 156, 157, 159], "test_vec": 2, "cc": [2, 159], "foreach": 2, "cmakelist": 2, "txt": [2, 3, 5, 36, 151, 152], "And": 2, "content": [2, 6, 9, 27, 33, 36, 38, 54, 153], "boost_test_main": 2, "boost_test_modul": 2, "vec_test": 2, "unit_test": 2, "hpp": 2, "except": [2, 36, 153, 156, 157], "std": [2, 4, 155], "boost_auto_test_suit": 2, "boost_auto_test_cas": 2, "test1": 2, "vecv": 2, "boost_check_equ": 2, "test2": 2, "boost_auto_test_suite_end": 2, "syntax": [2, 35, 38], "info": [2, 3, 6, 10, 38], "macro": 2, "involv": [2, 33, 36, 147], "command": [2, 3, 5, 6, 10, 27, 33, 36, 37, 38, 54, 57, 126, 155, 158, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190, 197, 198, 200, 201, 202, 203], "ensur": [2, 3, 36, 37, 147], "cmake3": 2, "help": [2, 3, 5, 6, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 151, 152, 154, 156, 157, 160, 187, 191, 192, 194, 196, 197, 199, 200, 202, 204], "googl": [2, 153], "fomat": 2, "omit": [2, 5], "displai": [2, 8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 33, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "By": [2, 36, 147], "tab": [2, 27, 30, 36, 38, 102, 126, 134], "indent": 2, "insert": 2, "t": [2, 5, 7, 10, 25, 27, 36, 37, 38, 52, 57, 67, 91, 115, 116, 128, 147, 154, 155, 156, 157, 166, 172, 187, 192, 194, 195, 197, 198, 200, 201, 202, 203], "python": [2, 5, 153, 154, 155, 156, 157, 159, 185], "py": [2, 5, 10, 30, 36, 47, 49, 58, 132], "abov": [2, 3, 5, 6, 33, 34, 36, 37, 147, 154, 155, 156, 157, 159, 162, 164, 168, 174, 186], "formatt": 2, "pre": [2, 5, 10, 27, 30, 38, 107, 119], "local": [2, 3, 6, 7, 10, 27, 36, 38, 54, 155, 156, 157, 164, 186], "git": [2, 3, 27, 38, 54], "subfold": [2, 5, 154, 155, 156, 157, 159], "hook": 2, "chmod": [2, 6], "777": [2, 7], "cp": [2, 6, 27, 38, 85], "execut": [2, 3, 5, 6, 9, 27, 36, 37, 38, 54, 154, 156, 157, 162, 164, 168, 171, 174, 186, 197, 198, 200, 201, 202, 203], "directori": [2, 3, 6, 10, 27, 36, 38, 54, 154, 157, 159], "stage": [2, 156, 157], "dure": [2, 5, 10, 33, 36, 38, 147, 155, 168, 174], "licens": [2, 6, 32], "It": [2, 5, 6, 27, 33, 34, 36, 37, 38, 47, 147, 153, 154, 159], "preferenti": 2, "ad": [2, 3, 6, 10, 27, 33, 36, 37, 38, 54, 153, 156, 157, 159, 162, 164, 168, 174, 186], "block": [2, 5, 10, 11, 22, 27, 29, 36, 38, 136, 147, 197, 198], "easili": [2, 156, 157], "debug": [2, 9, 13, 18, 27, 38, 64], "would": [2, 5, 10, 36, 37, 38, 147, 153], "stencil": 2, "descript": [2, 5, 10, 35, 36, 147, 148, 154, 156, 157, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 191], "brief": [2, 3, 5, 153], "summari": 2, "param": [2, 5, 10, 26, 38], "paramet": [2, 5, 6, 10, 26, 27, 28, 38, 55, 56, 57, 68, 70, 113, 144, 147, 155, 156, 157, 162, 164, 168, 174, 180, 186], "fulli": [2, 5, 6], "note": [2, 3, 6, 10, 27, 33, 34, 36, 38, 103, 104, 128, 147, 158], "merg": [2, 27, 30, 38, 67], "prepar": [2, 6, 25, 27, 30, 32, 33, 34, 38, 108, 109, 110, 111, 112, 114], "flavor": 2, "manag": [2, 3], "architectur": [2, 3], "quit": [2, 36], "vari": [2, 33], "failur": 2, "occur": [2, 3, 33], "approach": [2, 7, 32, 36, 147], "problem": [2, 5, 7, 33, 36, 147], "As": [2, 3, 4, 5, 6, 10, 33, 36, 38, 153, 156, 157], "fedora": 2, "dnf": [2, 3], "extend": [2, 10, 33, 36, 38], "pcc64le": 2, "assum": [2, 3, 25, 36, 37, 38, 147, 155], "process": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 38, 147, 194, 195, 197, 198, 200, 201], "qemu": 2, "user": [2, 3, 5, 6, 9, 10, 12, 16, 36, 38, 154, 155, 156, 157, 197, 198, 200, 201, 202, 203], "static": [2, 153, 156, 157], "util": [2, 6, 36], "usermod": 2, "mock": 2, "usernam": 2, "r": [2, 5, 7, 11, 17, 20, 27, 33, 36, 38, 66, 115, 116, 128, 147, 157, 172, 187, 197, 198, 199], "epel": [2, 3], "7": [2, 7, 27, 38, 116, 154, 155, 156, 157, 162, 164, 168, 174, 186], "ppc64le": 2, "forcearch": 2, "init": [2, 5, 6, 34], "wget": 2, "githubusercont": 2, "copr": 2, "spec": [2, 10, 38], "spectool": 2, "rpmbuild": 2, "d": [2, 3, 7, 27, 33, 36, 37, 38, 65, 91, 94, 123, 154, 156, 157, 197, 198, 200, 201, 202, 203], "_sourcedir": 2, "pwd": [2, 10, 38], "_srcrpmdir": 2, "b": [2, 3, 5, 7, 10, 27, 33, 34, 36, 37, 38, 54, 125, 129, 147, 156, 157, 162, 169, 174, 194, 195], "clean": [2, 3, 5, 18, 27, 30, 36, 38, 42, 48, 54, 64, 99, 103, 104, 121, 124, 126, 153], "rpm": 2, "setup": [2, 3, 36, 156, 157], "enviro": [2, 154, 155, 156, 157], "crash": [2, 27, 36, 38, 52], "interven": 2, "shell": [2, 5, 7, 27, 36, 38, 123, 147, 159, 185], "text": [2, 10, 33, 34, 36, 38, 147, 153], "editor": 2, "befor": [2, 3, 5, 6, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 33, 34, 36, 38, 147, 156, 157], "vim": 2, "procedur": [2, 5, 6, 7, 34, 36, 37, 147], "difer": 2, "aarch64": 2, "armv7hl": 2, "o": [2, 7, 27, 33, 37, 38, 121, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196, 197, 198, 200, 201, 202, 203], "architecur": 2, "28": [2, 7, 27, 38, 116, 155, 156, 157], "27": [2, 36, 156, 157], "combin": [2, 5, 27, 30, 33, 34, 35, 38, 123, 159, 186, 187, 196], "final": [2, 5, 6, 33, 36, 37, 153, 154, 155, 156, 157, 185], "simpli": [2, 33, 36, 37, 153], "x86_64": [2, 3], "frocearch": 2, "drop": [2, 168, 184], "full": [3, 6, 10, 27, 33, 36, 38, 54, 136, 155, 156, 157, 164, 168, 174, 186], "prefix": [3, 5, 156, 157], "TO": 3, "v2023": 3, "rc": [3, 5, 151, 152, 154, 155, 156, 157], "clone": 3, "github": [3, 5, 154, 155, 156, 157], "builddir": [3, 153, 159], "dbuild_xtp": 3, "ON": [3, 38, 159], "dcmake_install_prefix": 3, "number": [3, 5, 6, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 35, 36, 37, 38, 52, 54, 99, 113, 121, 123, 125, 128, 147, 148, 154, 155, 156, 157, 159, 164, 168, 169, 174, 175, 176, 180, 184, 186, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "older": 3, "dbuild_own_gromac": 3, "dbuild_own_libint": 3, "libint": [3, 159], "On": [3, 147, 153], "20": [3, 7, 154, 155, 156, 157, 162, 164, 168, 174, 186], "10": [3, 5, 7, 10, 27, 36, 38, 52, 65, 94, 154, 155, 156, 157, 164, 168, 174, 175, 186], "get": [3, 5, 10, 27, 36, 38, 54, 55, 56, 57, 147, 153], "libecpint": [3, 159], "download": 3, "correctli": [3, 33], "might": [3, 5, 6, 10, 33, 36, 37, 38, 147], "still": [3, 6, 16, 36, 37, 38], "statu": [3, 156, 157], "upon": 3, "configur": [3, 5, 6, 10, 19, 33, 38, 147, 153, 185], "locat": [3, 6, 159], "miss": [3, 27, 38, 136, 153], "often": [3, 5, 34, 36, 147, 162, 164, 168, 171, 174, 186], "share": [3, 5, 6, 9, 38, 153, 159, 185], "load": [3, 7, 33, 36, 154, 156, 157, 159], "libgromac": 3, "libhdf5": 3, "produc": [3, 6, 21, 23, 25, 36, 38, 147, 159], "usual": [3, 36], "suggest": [3, 36], "particular": [3, 6, 33, 34, 35, 36, 38, 147], "extra": [3, 10, 27, 38, 54, 126], "specifi": [3, 6, 9, 10, 18, 23, 25, 26, 27, 29, 33, 35, 36, 37, 38, 64, 81, 147, 154, 155, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 196], "path": [3, 6, 9, 10, 23, 27, 38, 54, 154, 155, 156, 157, 162, 164, 168, 174, 186, 187, 192], "rerun": [3, 5, 33, 153], "relev": [3, 5, 10, 36, 38], "dgromacs_include_dir": 3, "home": 3, "dgromacs_librari": 3, "lib": [3, 154, 155], "dgmx_install_legacy_api": 3, "Be": 3, "care": [3, 33, 36], "exactli": 3, "add": [3, 5, 6, 10, 27, 30, 31, 36, 38, 39, 40, 54, 75, 90, 128, 137, 153, 156, 159], "lh": 3, "lah": 3, "explan": [3, 37], "man": [3, 6], "initi": [3, 5, 6, 10, 27, 36, 38, 49, 60, 61, 62, 63, 69, 111, 147, 154, 155, 156, 157, 162, 164, 168, 174, 186], "ld_library_path": 3, "export": [3, 185], "anaconda": 3, "time": [3, 4, 5, 8, 10, 11, 14, 15, 18, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 38, 54, 64, 147, 148, 155, 156, 157, 176, 194, 195], "afterward": [3, 5, 33, 36, 154, 159], "autom": 3, "login": 3, "profil": [3, 11, 38, 175], "bashrc": 3, "altern": [3, 6, 34], "rememb": 3, "came": 3, "enabl": [3, 9, 18, 27, 33, 36, 38, 54, 64, 156, 157, 159, 166], "cmake_install_rpath_use_link_path": 3, "rpath": 3, "tweak": 3, "enable_rpath_inject": 3, "install_csgapp": 3, "applic": [3, 5, 7, 32, 34, 36, 38, 147, 153, 159], "off": [3, 10, 25, 27, 36, 38, 89, 132, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "build_xtp": 3, "cmake_install_prefix": 3, "usr": [3, 10, 38, 154, 155], "bin": [3, 10, 14, 20, 21, 34, 36, 38, 154, 155, 156, 157, 166, 172], "build_test": 3, "test": [3, 5, 6, 26, 38, 147, 153, 159, 185], "cmake_disable_find_package_": 3, "name": [3, 4, 5, 6, 10, 33, 35, 36, 37, 148, 154, 155, 156, 157, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 188, 190, 191], "cmake_disable_find_package_hdf5": 3, "hdf5": [3, 155, 156, 157, 159, 197, 198, 200, 201], "reli": 3, "gain": 3, "backend": 3, "detect": [3, 7], "recommend": [3, 36, 175, 176], "clang": 3, "ipcx": 3, "oneapi": 3, "basekit": 3, "No": [3, 156, 157], "special": [3, 4, 7, 8, 10, 27, 36, 37, 38, 134, 147], "suppli": [3, 33, 159], "march": 3, "inject": [3, 155, 175, 176], "heterogen": 3, "cluster": [3, 156, 157, 186], "caus": [3, 36], "overrid": 3, "dcmake_cxx_flag": 3, "mtune": 3, "probabl": [3, 34, 36, 147, 153], "node": [3, 23, 38, 155], "rough": [3, 36], "estim": [3, 5, 36, 156, 157], "runtim": [3, 155, 176], "30": [3, 156, 157], "shorter": 3, "reduc": [3, 5], "50": [3, 5, 10, 38, 156, 157, 164, 168, 174, 186], "rather": [3, 4, 34], "about": [3, 5, 6, 33, 38, 148, 149, 153, 155, 158, 159], "envion": 3, "how": [3, 5, 6, 38, 147, 148, 153, 154, 156, 157, 162, 164, 168, 170, 171, 174, 186], "idepend": 3, "affect": [3, 36], "vendor": 3, "lock": 3, "document": [3, 5, 6, 154], "zen": 3, "advis": [3, 6, 36], "nvidia": 3, "gpu": [3, 159, 171], "offload": 3, "duse_cuda": [3, 159], "Or": [3, 185], "yum": 3, "zypper": 3, "suseconnect": 3, "packagehub": 3, "12": [3, 7, 10, 27, 33, 36, 38, 66, 90, 151, 152, 154, 155, 156, 157, 164, 168, 174, 186], "apt": 3, "emerg": 3, "capabl": [3, 5, 34], "env": [3, 154, 155, 156, 157], "sh": [3, 5, 6, 30, 64, 81, 83, 121, 126], "latest": [3, 6], "through": [3, 6], "bash": [3, 34, 149, 154, 155, 156, 157], "v2021": 3, "binari": [3, 5, 10, 36, 38], "pkg": 3, "rebuilt": [3, 164, 168, 174, 186], "slow": 3, "cd": 3, "port": 3, "scienc": 3, "multitud": 3, "forgotten": 3, "cmakecach": 3, "unfortun": 3, "abi": 3, "incomp": 3, "between": [3, 4, 5, 6, 7, 20, 27, 33, 36, 38, 72, 74, 130, 147, 154, 155, 156, 157, 174, 176, 188], "due": [3, 5, 36, 147], "click": 3, "happen": [3, 5, 33], "wl": 3, "cmake_exe_linker_flag": 3, "string": [3, 4, 27, 38, 68, 159, 182, 187, 199], "fix": [3, 5, 10, 36, 38], "establish": [4, 147], "past": [4, 27, 36, 38, 81], "difficulti": 4, "translat": [4, 147], "becaus": [4, 36], "attribut": [4, 38, 148], "program": [4, 6, 10, 11, 13, 21, 22, 23, 27, 29, 33, 34, 37, 55, 56, 61, 63, 106, 118, 146, 150, 160], "develop": [4, 5, 6, 149, 153, 159], "bead": [4, 5, 10, 11, 28, 33, 34, 35, 36, 38, 147, 148], "had": [4, 156, 157], "ill": [4, 5, 10, 38], "uniqu": [4, 10, 38], "guarante": [4, 5, 147], "c5": 4, "arbitrari": [4, 10, 38], "5th": 4, "carbon": [4, 34, 185], "wherea": [4, 147], "indic": [4, 5, 6, 33, 36, 147, 162, 164, 165, 168, 174, 184, 186], "getbeadtyp": 4, "getresiduetyp": 4, "getbeadid": 4, "getmoleculeid": 4, "tri": [4, 10, 38, 153], "across": 4, "extern": [4, 27, 36, 38, 43, 44, 57, 87, 119, 126, 156, 157, 164, 176], "pars": [4, 10, 23, 36, 38, 151, 152, 156, 164, 168, 174, 186], "angstrom": [4, 10, 38], "gro": [4, 5, 6, 10, 19, 33, 38, 156], "nm": [4, 5, 10, 33, 36, 38, 154, 155, 156, 157, 188], "convert": [4, 5, 6, 10, 12, 19, 27, 33, 36, 37, 38, 54, 101, 102, 103, 104, 105, 106, 134, 135, 159, 162, 164, 168, 174, 179, 182, 183, 186, 187, 199], "length": [4, 10, 11, 22, 29, 36, 37, 38, 147, 154, 156, 157], "energi": [4, 5, 7, 10, 34, 38, 147, 158, 159, 162, 164, 165, 166, 167, 168, 174, 175, 176, 180, 185, 186, 188], "kj": [4, 5, 10, 38], "mol": [4, 5, 10, 24, 33, 38], "bohr": [4, 154, 156, 157], "hartre": [4, 154, 156, 157], "arrai": [4, 10, 36, 38, 157], "apart": [4, 28, 34, 38], "integ": [4, 27, 38, 54, 175, 176], "unsign": 4, "cast": 4, "sinc": [5, 33, 35, 36, 38, 147, 153], "finish": [5, 27, 36, 38, 55, 56, 57, 155, 156, 157], "longer": [5, 36], "afternoon": 5, "instruct": [5, 153, 154, 155, 156, 157], "data": [5, 6, 27, 29, 33, 38, 121, 149, 154, 155, 156, 157, 164, 171, 174, 185], "familiar": 5, "spce": [5, 36], "four": [5, 156, 157], "conf": [5, 10, 19, 38, 156], "store": [5, 10, 21, 25, 33, 36, 37, 38, 153, 154, 156, 157, 159, 174, 184], "view": [5, 153, 154, 156, 157], "vmd": [5, 33], "grompp": [5, 10, 33, 36, 38], "mdp": [5, 6, 10, 27, 36, 38, 57], "step": [5, 6, 10, 11, 21, 25, 27, 33, 36, 37, 38, 48, 54, 60, 62, 63, 65, 66, 80, 81, 103, 109, 115, 116, 124, 126, 146, 147, 154, 155, 156, 157, 159, 164, 168, 174, 175, 176, 186], "topol": [5, 10, 19, 33, 36, 37, 38, 156], "forcefield": 5, "itp": [5, 16, 38], "field": [5, 6, 7, 10, 12, 19, 27, 37, 38, 65, 94, 147, 154, 155, 162, 164, 168, 174, 176, 186], "nstep": [5, 27, 38, 57], "nstxout": 5, "output": [5, 6, 10, 11, 12, 14, 16, 19, 20, 21, 22, 23, 25, 26, 27, 29, 31, 33, 37, 38, 71, 99, 103, 104, 117, 121, 123, 126, 132, 137, 151, 152, 153, 155, 156, 157, 161, 162, 169, 170, 174, 176, 177, 178, 180, 182, 184, 185, 187, 188, 190, 196], "frequenc": [5, 155], "traj": [5, 10, 19, 33, 36, 38, 157, 185], "trr": [5, 19, 33, 36, 38], "nstfout": 5, "compress": [5, 10, 27, 30, 38, 82], "xtc": [5, 10, 19, 33, 36, 38], "nstlog": 5, "log": [5, 9, 10, 27, 36, 38, 52, 54, 57, 154, 162, 164, 172, 177, 180], "nstenergi": 5, "ener": 5, "edr": 5, "thermodynam": [5, 7, 36], "tpr": [5, 6, 10, 12, 19, 33, 36, 37, 38, 156], "gmx": 5, "Then": [5, 36, 147, 159], "integr": [5, 7, 10, 27, 30, 34, 37, 38, 42, 58, 91, 116, 128, 156, 157, 159, 164, 165, 168, 174, 184, 186], "mdrun": [5, 6, 10, 38], "v": [5, 7, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 67, 147, 151, 152, 154, 155, 156, 157, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "verbos": [5, 8, 10, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 187, 194, 195, 197, 198, 199, 200, 201, 202, 203], "dl_poli": 5, "hoomd": [5, 10, 30, 38], "blue": [5, 10, 30, 38], "interfac": [5, 34, 149, 158, 160], "bit": [5, 156, 159], "mean": [5, 6, 10, 33, 34, 36, 38, 147, 154, 155, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "crazi": 5, "warn": [5, 6, 36, 37, 156], "less": [5, 36, 147], "sens": [5, 27, 38, 125], "let": [5, 154, 155, 156, 157], "ibi_espressopp": 5, "ibi_lammp": 5, "ibi_espresso": [5, 10, 38], "ibi_dlpoli": 5, "ibi_hoomd": 5, "pretti": 5, "pdb": [5, 33, 156, 157, 178, 186], "okai": 5, "too": [5, 10, 38, 147], "csg_invers": [5, 6, 10, 18, 33, 36], "whole": [5, 27, 35, 36, 38, 100, 147], "condit": [5, 25, 38, 147, 158, 168, 176, 184], "center": [5, 14, 20, 21, 22, 28, 33, 36, 38, 147, 156, 157], "mass": [5, 11, 21, 33, 38, 147, 148], "csg_map": [5, 6, 19, 33, 36], "adjust": [5, 6, 27, 30, 36, 38, 51, 147], "correspond": [5, 6, 10, 34, 36, 37, 38, 147, 153, 156, 157, 162, 164, 168, 174, 186], "confout": [5, 10, 38], "charg": [5, 33, 38, 148, 149, 155, 156, 157, 158, 162, 164, 167, 168, 169, 173, 174, 177, 181, 184, 185, 186, 200, 201, 202, 203], "limit": [5, 10, 27, 36, 38, 50, 147, 153], "decreas": 5, "valu": [5, 10, 21, 23, 25, 27, 33, 35, 36, 37, 38, 39, 51, 52, 67, 68, 100, 113, 124, 125, 127, 129, 135, 147, 148, 154, 156, 157, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 196, 197, 198, 200, 201, 202, 203], "5000": [5, 156], "10000": [5, 27, 38, 125, 155, 157, 162, 164, 168, 174, 186, 188], "100": [5, 10, 14, 38, 155, 156, 157, 162, 164, 168, 174, 176, 180, 186, 188], "gromos43a1": 5, "ff": 5, "save": [5, 27, 33, 36, 38, 45, 81, 83, 147, 156, 157, 159, 197, 198, 200, 201], "traj_cg": 5, "conf_cg": 5, "site": [5, 10, 36, 38, 147, 153, 154, 158, 166, 167, 175, 176, 177, 190], "model": [5, 7, 27, 33, 34, 36, 38, 91, 147], "rigid": 5, "previou": [5, 36, 154, 155, 156, 157, 162, 164, 168, 174, 186], "chosen": [5, 21, 34, 36, 38, 147, 175, 176], "radial": [5, 7, 11, 14, 28, 33, 34, 36, 38, 147], "obtain": [5, 36, 37, 147], "atomisitc": 5, "ruehl": [5, 7, 32, 34, 36, 147], "2009": [5, 7, 27, 32, 34, 36, 38, 116, 147, 157], "extract": [5, 33, 36, 187, 192], "total": [5, 27, 33, 36, 38, 113, 147, 156, 157], "kinet": [5, 175, 176], "pressur": [5, 6, 10, 27, 30, 38, 43, 44, 73, 95, 115, 116, 147], "extract_energi": 5, "equi": 5, "frame": [5, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 27, 28, 29, 31, 33, 36, 38, 54, 57, 155, 156, 157, 194, 195, 197, 198, 200, 201], "unit": [5, 10, 33, 34, 36, 37, 38, 154, 155, 157, 164, 168, 174, 186], "onc": [5, 33, 36, 147, 153, 154, 155, 156, 157], "again": [5, 36, 154, 159], "check": [5, 6, 10, 26, 27, 30, 32, 34, 36, 37, 38, 47, 54, 55, 56, 57, 113, 123, 147, 154, 158, 159, 178], "list": [5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 23, 27, 28, 29, 33, 35, 37, 38, 54, 147, 153, 154, 155, 156, 157, 159, 173, 174, 186, 187, 196, 197, 198, 200, 201, 202, 203], "those": [5, 10, 33, 34, 35, 36, 37, 38, 147, 161], "csg_dump": [5, 13, 33], "csg_stat": [5, 6, 10, 27, 29, 33, 36, 45, 46, 52, 59], "trj": [5, 8, 10, 11, 14, 15, 19, 20, 21, 22, 24, 26, 28, 29, 31, 33, 36, 38], "nt": [5, 20, 22, 26, 29, 38], "denot": [5, 147], "thread": [5, 10, 20, 22, 26, 29, 38, 154, 155, 156, 157, 197, 198, 200, 201, 202, 203], "compar": [5, 7, 27, 30, 33, 38, 47, 57, 123, 145, 147, 154, 163, 186], "dist": [5, 10, 27, 29, 30, 33, 36, 38, 45, 51, 52, 81, 83, 121], "tgt": [5, 10, 36, 38, 147], "switch": [5, 27, 36, 38, 133, 147, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "equilibr": [5, 10, 38, 175, 176], "equi_tim": [5, 10, 36, 38], "At": [5, 34, 36, 37], "current": [5, 18, 27, 32, 33, 34, 36, 37, 38, 54, 64, 73, 120, 147, 154, 155, 157], "pot": [5, 10, 26, 27, 36, 37, 38, 52, 68, 71, 88, 89, 109, 135], "cur": [5, 10, 26, 27, 36, 38, 81, 129], "sever": [5, 33, 34, 35, 38, 147], "step_xxx": 5, "notic": 5, "significantli": [5, 36], "high": [5, 27, 34, 36, 38, 101, 102, 104, 147], "simpl": [5, 8, 10, 20, 27, 30, 34, 38, 54, 115, 147], "therefor": [5, 36, 37, 147], "proved": 5, "converg": [5, 10, 27, 30, 36, 38, 50, 80, 83, 147, 156, 157, 162, 164, 168, 174, 175, 176, 180, 186], "faster": [5, 10, 38], "statist": [5, 7, 10, 27, 33, 38, 59, 147, 155, 156, 157, 171], "sampl": [5, 6, 10, 34, 36, 38, 147], "larger": [5, 36, 147, 155, 164, 168, 174, 176, 186, 187, 196], "cubic": [5, 10, 14, 25, 36, 38, 147], "spline": [5, 10, 36, 37, 38, 147], "form": [5, 6, 10, 27, 33, 35, 36, 37, 38, 126, 147, 154, 156], "guess": [5, 10, 27, 36, 38, 58, 147, 156, 157, 162, 164, 168, 174, 186], "knot": [5, 10, 36, 38], "tabl": [5, 6, 9, 10, 21, 25, 26, 27, 30, 35, 36, 38, 39, 40, 54, 67, 100, 109, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 143, 144, 148, 153, 156, 157, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "comput": [5, 7, 10, 26, 33, 38, 147, 154, 155, 158, 162, 164, 166, 172, 185, 186], "mashayakrel": [5, 7, 32], "deriv": [5, 7, 10, 25, 27, 34, 36, 37, 38, 91, 147, 159, 168, 184], "basi": [5, 36, 37, 154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "choos": [5, 25, 27, 36, 38, 52, 159], "force_match": 5, "fmatch": [5, 10, 36, 38], "simultan": 5, "frames_per_block": [5, 10, 36, 38], "l": [5, 7, 9, 11, 36, 38, 147, 154, 155, 156, 157, 187, 196, 197, 198, 200, 201, 202, 203], "solver": [5, 156, 157, 159, 164, 168, 174, 186], "constrainedl": [5, 10, 36, 38], "constrain": [5, 10, 36, 38, 147, 154, 156, 157], "rang": [5, 6, 10, 33, 36, 37, 38, 147, 148, 154, 156, 157, 164, 168, 174, 186, 187, 196], "min": [5, 10, 11, 21, 25, 27, 33, 36, 37, 38, 52, 65, 66, 115, 116, 124, 126, 147, 154, 155, 164, 168, 174, 186], "max": [5, 10, 21, 25, 27, 32, 33, 36, 37, 38, 57, 65, 66, 115, 116, 124, 126, 135, 154, 155, 156, 157, 162, 164, 168, 174, 186], "intern": [5, 6, 10, 25, 27, 37, 38, 54, 159], "out_step": [5, 10, 36, 38], "csg_fmatch": [5, 10, 15, 33, 36], "csg_call": [5, 6, 9, 27, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146], "linearop": [5, 27, 30, 36, 37, 38, 128, 129], "grid": [5, 10, 20, 21, 25, 27, 33, 36, 37, 38, 117, 124, 126, 147, 154, 156, 157, 159, 161, 162, 164, 168, 170, 174, 184, 186], "blocksiz": 5, "table_cg_cg": 5, "xvg": [5, 10, 27, 30, 36, 37, 38, 134, 135], "ia": [5, 9, 36, 37, 38], "convert_potenti": [5, 6, 27, 30, 36, 37, 38, 101, 102, 103, 104, 105, 106, 134, 135], "unsampl": [5, 10, 38, 147], "region": [5, 10, 27, 36, 38, 92, 125, 147, 156, 157, 162, 164, 168, 174, 180, 184, 186, 187, 196, 199], "distanc": [5, 10, 14, 20, 28, 33, 36, 38, 147, 155], "smaller": [5, 10, 27, 37, 38, 51, 176], "extrapol": [5, 10, 27, 30, 33, 38, 92, 99, 117, 125, 141, 147], "index": [5, 10, 36, 38, 147, 153, 156, 157, 165, 186, 187, 199], "ndx": [5, 10, 36, 38], "ones": [5, 10, 37, 38, 147, 153], "timestep": 5, "explain": [5, 154, 159], "don": [5, 10, 27, 37, 38, 67], "lead": [5, 36], "pair": [5, 10, 27, 33, 34, 35, 36, 38, 76, 78, 79, 140, 147, 148, 158, 166, 168, 173, 174, 181, 184], "reproduc": [5, 36, 147], "cannot": [5, 34], "two": [5, 6, 27, 33, 34, 36, 37, 38, 39, 54, 67, 123, 139, 147, 153, 157, 159, 162, 168, 169, 174, 181, 184], "analyt": [5, 34, 36, 147], "3body_sw": [5, 36], "threebodi": [5, 33, 36], "stilling": [5, 7, 33], "weber": [5, 7, 33], "tabul": [5, 6, 10, 33, 34, 37, 38, 147], "angular": [5, 33, 36, 147], "multipli": [5, 10, 27, 37, 38, 128, 143], "exponenti": [5, 10, 27, 36, 37, 38, 99, 125, 147], "decai": [5, 175], "term": [5, 27, 33, 34, 36, 38, 128, 147, 185], "prefactor": [5, 10, 27, 36, 38, 130, 147], "equat": [5, 7, 10, 27, 38, 58, 164, 168, 174, 186], "scherer_understanding_2018": [5, 7, 32, 147], "radian": [5, 10, 33, 36, 38], "cutoff": [5, 10, 20, 27, 28, 33, 36, 38, 134, 147, 156, 157, 181, 186], "gamma": [5, 36, 147], "steep": [5, 36, 147], "empir": 5, "37": [5, 33, 36, 156, 157], "08": [5, 36, 154, 155, 156, 157], "over": [5, 10, 27, 36, 37, 38, 125, 147, 162, 164, 168, 174, 186], "smooth": [5, 9, 10, 27, 30, 36, 38, 89, 97, 98, 131, 132, 147, 164, 168, 174, 175, 186], "zero": [5, 10, 11, 21, 27, 36, 37, 38, 124, 128, 133, 134, 186], "switch_bord": [5, 27, 30, 38, 133], "force_switch": 5, "ot": 5, "direct": [5, 6, 36, 37, 147, 155, 156, 157, 170], "numer": [5, 7, 36, 147, 154, 156, 157, 159, 164, 168, 174, 184, 186], "attract": [5, 36], "compens": 5, "neglig": 5, "accord": [5, 27, 34, 36, 38, 54, 120, 156, 157], "pair_styl": [5, 36], "convert_t": 5, "entri": [5, 27, 35, 36, 38, 67, 123, 129, 154, 156], "001": [5, 27, 38, 52, 156, 157, 164, 168, 174, 186], "ang": 5, "scale": [5, 7, 10, 11, 27, 30, 31, 38, 96, 103, 104, 115, 116, 123, 130, 147, 156, 180], "kcal": [5, 10, 38], "y_scale": [5, 10, 36, 38], "avg_point": [5, 36], "smoother": 5, "angl": [5, 6, 10, 27, 33, 34, 35, 36, 37, 38, 52, 99, 100, 103, 104, 135, 147, 148], "shift": [5, 21, 27, 30, 36, 37, 38, 88, 100, 103, 104, 134, 156, 157, 188], "input_angular": 5, "table_cg_cg_cg": 5, "impli": [5, 147], "convers": [5, 36, 37], "radiant": 5, "degre": [5, 27, 34, 38, 103, 104, 156, 157], "prevent": 5, "1000": [5, 154, 155, 156, 157], "like": [5, 6, 10, 27, 33, 36, 38, 52, 93, 116, 147, 153, 154, 155, 156, 157, 159, 187, 199], "ml": 5, "3body_refer": 5, "hybrid": [5, 7, 19, 32, 38, 156, 157], "overlai": 5, "1200": 5, "pair_coeff": 5, "keyword": [5, 6, 36, 38, 162, 164, 168, 174, 185, 186], "style": 5, "1001": [5, 156, 157, 164, 168, 174, 186], "manybodi": [5, 36], "stabl": [5, 147], "releas": [5, 6], "23rd": 5, "june": 5, "2022": [5, 7], "recent": [5, 33, 147], "pair_sw_angle_t": [5, 36], "cpp": 5, "header": [5, 10, 27, 38, 134, 159], "gitlab": 5, "mpcdf": 5, "mpg": 5, "de": [5, 7, 27, 38, 91], "lmp": [5, 10, 38], "mpirun": [5, 6, 10, 38], "np": [5, 6, 157], "n_proc": 5, "lmp_mpi": 5, "stand": [5, 27, 33, 36, 38, 83, 147], "processor": 5, "calculate_distribut": 5, "dump": [5, 10, 33, 38, 157], "mind": [5, 34], "beadtyp": [5, 38, 148], "true": [5, 10, 26, 33, 36, 38, 156, 157, 162, 163, 164, 165, 166, 168, 169, 174, 186], "cut": [5, 10, 25, 27, 33, 36, 38, 89, 132, 147], "either": [5, 10, 14, 19, 34, 36, 38, 147, 153, 154, 159, 187, 196], "type1": [5, 10, 33, 36, 38], "type2": [5, 10, 33, 36, 38], "type3": [5, 36], "agreement": 5, "realtim": 5, "learn": [5, 156, 157], "scheme": [5, 6, 10, 27, 35, 36, 38, 143, 147, 164, 168, 174, 186], "approxim": [5, 10, 34, 36, 38, 147, 156, 157, 159], "ideal": 5, "effect": [5, 6, 7, 153, 159, 162, 164, 168, 174, 186], "alkan": 5, "csg_boltzmann": [5, 8, 29, 33, 36], "run_boltzmann": 5, "ibi_al": 5, "simuat": 5, "3rd": [5, 36, 38], "do_potenti": [5, 10, 36, 38], "ibi_nonbond": 5, "table_b1": [5, 36], "table_a1": [5, 36], "lack": [5, 33], "becom": [5, 6, 36, 147], "appar": 5, "boltzmann_cmd": 5, "step_001": 5, "hexane_cg": 5, "essenti": [5, 36, 147], "correl": [5, 10, 20, 34, 38, 147, 155, 156, 157, 159, 162, 164, 166, 168, 174, 186], "shown": [5, 33, 34, 36, 37, 147], "ruhle2011hybrid": [5, 7, 32], "hybrid_force_match": 5, "plot": [5, 10, 27, 30, 36, 38, 87, 126, 147, 157, 158, 164, 168, 174, 186], "abl": [5, 33, 36, 153], "parametr": [5, 36, 147], "exclud": [5, 20, 29, 38, 147, 164, 168, 174, 186], "achiev": 5, "second": [5, 10, 36, 37, 38, 155, 156, 157, 165, 176], "topoli": 5, "furthermor": 5, "intramolecular": [5, 6, 10, 27, 29, 38, 45], "grommp": 5, "intergr": 5, "lj1": 5, "lj2": 5, "cross": [5, 10, 34, 36, 38, 147], "enough": [5, 10, 27, 36, 38, 113, 147], "solut": [5, 7, 10, 27, 36, 38, 65, 94, 147, 164, 168, 174, 186], "awai": 5, "real": [5, 147], "overcom": [5, 147], "defici": 5, "stabil": [5, 36, 147], "tikhonov": [5, 147], "common": [5, 27, 30, 33, 38, 54], "techniqu": [5, 34, 149, 164, 168, 174, 186], "pose": 5, "hesit": 5, "rosenberg": [5, 7, 147], "2016": [5, 7, 36, 147, 157], "consult": 5, "book": 5, "choic": [5, 34, 37, 147, 154], "proof": 5, "concept": 5, "mention": [5, 36, 159], "benefit": 5, "preliminari": 5, "inverson": 5, "figur": [5, 33, 34, 157], "skip": [5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 37, 38], "300": [5, 36, 155, 175, 176], "singular": [5, 36, 147], "decomposit": [5, 147, 159], "svd": [5, 168, 184], "educ": 5, "magnitud": [5, 10, 38, 147], "smallest": [5, 147, 156, 157], "squar": [5, 10, 36, 38, 147, 155, 156, 172], "propan": [5, 33, 34, 36], "urea": 5, "mixtur": [5, 36], "tail": 5, "transform": 5, "du": [5, 10, 27, 38, 115, 116, 139], "rt": 5, "3rc": 5, "2r": 5, "hint": 5, "skeleton": [5, 16, 38, 194, 195], "pl": [5, 30, 36, 51, 52, 67, 100, 123, 128, 129, 134, 135], "pressure_cor_simpl": [5, 30], "serial": [5, 169, 184], "willing": 5, "ask": 5, "assist": [5, 36], "sub": [6, 36], "iter": [6, 7, 9, 10, 18, 27, 33, 34, 37, 38, 54, 61, 64, 91, 114, 156, 157, 162, 164, 168, 174, 180, 186], "organ": [6, 33], "key1": [6, 9, 30, 38], "key2": [6, 9, 30, 38], "imc": [6, 10, 17, 18, 27, 29, 30, 36, 38, 64, 111, 142, 143, 147], "invers": [6, 7, 8, 10, 23, 25, 29, 30, 33, 37, 59, 64, 93, 138, 139, 140, 142, 156, 157, 168, 184], "mont": [6, 7, 10, 27, 29, 34, 38, 59, 142, 158, 175, 176], "carlo": [6, 7, 10, 27, 29, 34, 38, 59, 142, 158, 175, 176], "scriptpath": [6, 10, 38], "redirect": [6, 27, 36, 38, 57], "csg_tabl": [6, 38], "script1": 6, "key3": 6, "key4": 6, "script2": 6, "kei": [6, 157], "overload": [6, 156, 157], "illustr": 6, "cpu": [6, 159, 171], "our": [6, 32, 36, 153, 154, 156, 157], "task": [6, 8, 10, 27, 34, 36, 38, 54, 107, 156, 157, 164, 168, 174, 186, 197, 198], "8": [6, 7, 10, 27, 37, 38, 65, 94, 154, 155, 156, 157, 162, 164, 168, 174, 176, 186, 197, 198], "grep": 6, "initalize_gromac": 6, "prepare_gromac": 6, "run_gromac": [6, 30], "calc_pressure_gromac": [6, 30], "rdf": [6, 10, 22, 27, 30, 36, 38, 42, 46, 72, 74, 139, 147, 148], "calc_rdf_gromac": 6, "imc_stat": [6, 27, 30, 38, 59], "imc_stat_gener": [6, 30], "potential_to_gromac": [6, 30], "third": [6, 10, 33, 36, 37, 38], "analyz": [6, 21, 34, 38, 155, 166, 172], "cat": [6, 9, 36, 38, 154, 156, 157], "conclud": 6, "inde": 6, "scriptdir": [6, 9, 38], "mkdir": [6, 154], "quiet": 6, "my_run_gromac": 6, "755": 6, "echo": [6, 27, 38, 54, 57], "global": [6, 10, 27, 36, 38, 54, 147], "forget": [6, 34], "infom": 6, "homepag": [6, 32], "espressomd": 6, "www": [6, 154, 155, 156, 157], "scd": 6, "stfc": 6, "ac": 6, "uk": 6, "aspx": 6, "sandia": 6, "gov": 6, "experiment": [6, 28, 36, 37, 38], "boltzmann": [6, 8, 27, 33, 38, 52, 93, 138, 139, 140], "forc": [6, 7, 10, 15, 19, 27, 31, 32, 33, 34, 37, 38, 65, 94, 128, 185], "match": [6, 10, 15, 23, 32, 33, 34, 35, 38, 148, 175, 176], "although": 6, "thoroughli": 6, "map": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 27, 28, 29, 34, 35, 36, 37, 70, 158, 178, 186, 187, 204], "previuosli": 6, "howev": [6, 33, 36, 37, 147, 153], "optim": [6, 7, 10, 27, 30, 32, 38, 62, 68, 69, 70, 71, 112, 113, 144, 147, 160, 162, 164, 168, 174, 186], "aid": [6, 7], "06": [6, 156, 157], "incap": 6, "earlier": [6, 186], "aka": 6, "bond": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 22, 27, 28, 29, 33, 34, 35, 36, 38, 52, 99, 100, 134, 135, 144, 148], "dihedr": [6, 10, 27, 33, 35, 36, 37, 38, 52, 99, 100, 103, 135, 148], "torsion": [6, 147], "cg": [6, 8, 10, 11, 12, 13, 14, 15, 16, 18, 19, 22, 27, 28, 29, 33, 36, 37, 38, 51, 64, 90, 121, 126, 147, 156, 157], "md": [6, 10, 34, 36, 37, 38, 155, 156, 157, 178, 194, 195], "engin": [6, 34, 155], "control": [6, 34, 147, 149], "config": [6, 36], "cell": 6, "particl": [6, 7, 10, 21, 33, 36, 38, 147, 148, 156, 157], "manner": [6, 147], "convent": 6, "substitut": [6, 147], "dlpf": [6, 10, 12, 19, 38], "field_cgv": [6, 12, 38], "dlpc": 6, "config_cgv": 6, "dlph": [6, 10, 19, 38], "trajectori": [6, 8, 10, 11, 12, 13, 14, 15, 16, 19, 20, 21, 22, 24, 26, 28, 29, 31, 34, 36, 38, 147, 148, 155, 175, 176, 185, 194, 195], "histori": [6, 19, 38, 162, 164, 168, 174, 186], "history_cgv": [6, 19, 38], "dot": [6, 147], "preced": 6, "extens": [6, 26, 29, 34, 36, 38, 147, 154, 161, 162, 163, 164, 165, 168, 169, 170, 174, 177, 179, 180, 182, 183, 184, 186, 188], "fa": [6, 12, 19, 38], "thu": [6, 36, 147], "csg_dlptopol": [6, 12], "compat": [6, 37], "usabl": [6, 187, 199], "abil": 6, "plethora": 6, "vice": 6, "versa": 6, "strongli": 6, "similarli": [6, 36], "analysi": [6, 10, 21, 22, 27, 33, 34, 38, 59, 149, 158], "virial": [6, 36], "vdw": 6, "tabbnd": [6, 10, 38], "tabang": [6, 10, 38], "tabdih": 6, "inter": [6, 10, 20, 37, 38, 156, 157], "bend": 6, "correspondingli": 6, "latter": [6, 34, 36, 159], "search": [6, 10, 20, 27, 36, 38, 54, 156, 157, 164, 166, 168, 174, 186], "dlpoli": [6, 10, 12, 27, 30, 38, 55, 101, 105, 134], "csg_default": 6, "junghan": [7, 27, 38, 65, 91, 94, 116], "lukyanov": 7, "k": [7, 10, 27, 36, 38, 91, 147, 155, 157], "andrienko": 7, "versatil": [7, 32, 34], "toolkit": [7, 32, 34], "j": [7, 27, 36, 38, 65, 91, 94, 116, 147, 156, 157, 197, 198], "chem": [7, 27, 38, 65, 91, 94], "theor": 7, "comp": [7, 27, 38, 65, 94], "3211": [7, 157], "3223": 7, "dx": [7, 27, 38, 125, 154, 156, 157], "doi": [7, 27, 38, 65, 94], "1021": [7, 27, 38, 65, 94], "ct900369w": 7, "lyubartsev": [7, 147], "1995": [7, 147, 156], "laaksonen": 7, "Of": 7, "revers": 7, "phy": [7, 27, 38, 91, 116], "rev": 7, "52": [7, 33, 156, 157], "3730": 7, "3737": 7, "1103": 7, "physrev": 7, "tschoep": [7, 36, 147], "1998": [7, 36, 147], "tsch\u00f6p": 7, "batouli": 7, "burger": 7, "hahn": 7, "polym": [7, 20, 32, 36, 38], "melt": [7, 20, 38], "polycarbon": 7, "acta": 7, "polymerica": 7, "49": [7, 156, 157], "61": [7, 156, 157], "74": [7, 156, 157], "1002": [7, 157], "sici": 7, "1521": 7, "4044": 7, "199802": 7, "3c61": 7, "apol61": 7, "3e3": 7, "co": [7, 27, 38, 133, 185], "reith": [7, 36, 147], "2003": [7, 36, 147, 157], "m": [7, 27, 36, 38, 125, 147, 155, 194, 195, 197, 198], "p\u00fctz": 7, "f": [7, 27, 36, 38, 52, 65, 94, 147, 155, 156, 157, 187, 192, 194, 195, 197, 198, 199, 200, 201], "m\u00fcller": 7, "plath": 7, "mesoscal": 7, "24": [7, 154, 155, 156, 157], "13": [7, 156, 157, 164, 165, 168, 174, 184, 186], "1624": [7, 157], "1636": [7, 157], "jcc": 7, "10307": 7, "izvekov": [7, 147], "2005": [7, 147, 156], "voth": 7, "multiscal": [7, 15, 34, 38], "liquid": [7, 32, 34], "123": [7, 176], "134105": 7, "1063": 7, "2038787": 7, "noid": [7, 147], "2008": [7, 147, 157], "chu": 7, "ayton": 7, "krishna": 7, "da": 7, "andersen": 7, "rigor": 7, "bridg": 7, "128": [7, 157], "244114": 7, "2938860": 7, "gromacs4": [7, 34], "hess": 7, "kutzner": 7, "van": [7, 27, 38, 65, 94], "der": [7, 27, 38, 65, 94], "spoel": 7, "lindahl": 7, "highli": 7, "effici": 7, "balanc": [7, 36], "scalabl": 7, "theo": [7, 27, 38, 65, 94], "435": 7, "447": 7, "ct700301q": 7, "murtola": [7, 147], "2007": [7, 147], "falck": 7, "karttunen": 7, "vattulainen": 7, "phospholipid": 7, "cholesterol": 7, "bilay": 7, "emploi": [7, 36, 147], "constraint": [7, 10, 38, 147, 168, 184], "126": [7, 33, 157], "075101": 7, "2646614": 7, "wang": [7, 36], "studi": [7, 147], "water": [7, 185], "lose": [7, 10, 38], "eur": 7, "221": [7, 27, 38, 116], "229": 7, "1140": 7, "epj": 7, "i2008": 7, "10413": 7, "fritz": [7, 147], "harmandari": 7, "n": [7, 10, 17, 18, 27, 36, 38, 64, 65, 94, 113, 147, 154, 156, 157, 161, 170, 174, 178, 182, 186, 194, 195, 197, 198, 200, 201], "vegt": [7, 27, 38, 65, 94], "isol": 7, "chain": [7, 36, 147], "polystyren": 7, "tactic": 7, "macromolecul": 7, "42": [7, 156, 157], "19": [7, 156, 157], "7579": 7, "7588": 7, "ma901242h": 7, "ganguli": [7, 27, 36, 38, 65, 94], "2012": [7, 27, 36, 38, 65, 94], "mukherji": [7, 27, 36, 38, 65, 91, 94], "kirkwood": [7, 10, 27, 38, 42, 65, 91, 94], "buff": [7, 10, 27, 38, 42, 65, 91, 94], "aqueou": [7, 27, 38, 65, 94], "1802": [7, 27, 38, 65, 94], "1807": [7, 156, 157], "ct3000958": [7, 27, 38, 65, 94], "hexan": [7, 32, 36], "macromolecular": 7, "theori": [7, 36, 160, 169, 174], "472": 7, "477": 7, "2011": 7, "mat": 7, "201100011": 7, "mashayak": 7, "jochum": 7, "koschk": 7, "aluru": 7, "entropi": [7, 10, 26, 27, 32, 38, 63, 107, 114, 146], "driven": [7, 32], "plo": 7, "e131754": 7, "2015": [7, 156], "1371": [7, 157], "journal": 7, "pone": 7, "0131754": 7, "shell2008": [7, 147], "fundament": 7, "129": [7, 157], "144108": 7, "2992060": 7, "wu2005": [7, 147], "wu": 7, "kofk": 7, "phase": [7, 147], "overlap": [7, 147, 156, 157, 186], "measur": [7, 36, 147], "fail": [7, 27, 36, 38, 123, 197, 198], "safe": [7, 164, 168, 174, 186], "bia": 7, "054103": 7, "1992483": 7, "rudzinski_coars": [7, 147], "graining_2011": [7, 147], "rudzinski": 7, "w": 7, "135": [7, 157], "214101": 7, "3663709": 7, "chaimovich2011": [7, 147], "chaimovich": [7, 147], "134": [7, 157], "094112": 7, "3557038": 7, "lyubartsev2010systemat": [7, 147], "mirzoev": 7, "chen": 7, "systemat": [7, 34, 149], "newton": [7, 10, 27, 36, 38, 58, 147], "faradai": 7, "discuss": [7, 36, 147, 153], "144": [7, 157], "43": [7, 156, 157], "56": [7, 156, 157], "2010": 7, "1039": 7, "b901511f": 7, "lu_coars": [7, 147], "graining_2014": [7, 147], "lu": 7, "y": [7, 10, 11, 14, 21, 27, 33, 36, 38, 121, 124, 125, 126, 127, 129, 133, 154, 155, 162, 164, 168, 170, 174, 186], "qiu": 7, "baron": 7, "molinero": 7, "tip": 7, "4p": 7, "ew": 7, "spc": [7, 36], "3p": 7, "monatom": 7, "anisotrop": 7, "minim": [7, 10, 14, 28, 36, 38, 147], "4104": 7, "4120": 7, "2014": 7, "ct500487h": 7, "deoliveira": [7, 36], "oliveira": [7, 27, 38, 91], "netz": [7, 27, 38, 91], "ibi": [7, 10, 18, 27, 30, 36, 38, 40, 60, 64, 77, 78, 91, 93, 108, 109, 138, 147], "cumul": [7, 27, 36, 38, 91], "protocol": [7, 27, 36, 38, 91], "multi": [7, 27, 38, 91], "complex": [7, 27, 36, 38, 91], "fluid": [7, 27, 38, 91, 147], "174106": 7, "4947253": 7, "hank": 7, "comparison": [7, 36, 147], "topic": [7, 32], "225": 7, "1323": 7, "1345": 7, "epjst": 7, "e2016": 7, "60120": 7, "1951": [7, 36], "mechan": 7, "774": 7, "1748352": 7, "delbari": [7, 147], "2020": [7, 147, 154, 155], "ivanizki": 7, "henderson": 7, "probl": 7, "sci": 7, "eng": 7, "1166": 7, "1190": 7, "1080": [7, 156, 157], "17415977": 7, "2019": 7, "1710504": 7, "bernhardt": [7, 147], "2021": [7, 147], "154": 7, "084118": 7, "0038633": 7, "thompson": 7, "aktulga": 7, "berger": 7, "bolintineanu": 7, "brown": 7, "crozier": 7, "veld": 7, "kohlmey": 7, "moor": 7, "nguyen": 7, "shan": 7, "steven": 7, "tranchida": 7, "trott": 7, "amd": 7, "plimpton": 7, "flexibl": [7, 34, 36, 147, 187, 196], "materi": 7, "meso": 7, "continuum": 7, "comm": 7, "271": 7, "108171": 7, "1016": [7, 156], "cpc": 7, "stillinger_computer_1985": [7, 147], "condens": 7, "silicon": 7, "31": [7, 154, 156, 157], "5262": 7, "1985": 7, "physrevb": 7, "scherer": 7, "understand": [7, 34, 36], "34": [7, 154, 156, 157], "22387": 7, "22394": 7, "2018": [7, 156], "xlink": 7, "rsc": 7, "c8cp00746b": 7, "exit": [8, 9, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 47, 49, 58, 132, 151, 152, 154, 156, 157, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "loud": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "noisi": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 37, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "verbose1": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "verbose2": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "extremli": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 22, 24, 26, 28, 29, 31, 38, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "arg": [8, 11, 12, 13, 14, 15, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29, 31, 38, 147, 151, 152, 154, 156, 157, 194, 195, 197, 198, 200, 201, 202, 203], "ignor": [8, 10, 11, 12, 13, 14, 15, 16, 18, 19, 22, 27, 28, 29, 36, 38, 64, 93, 125], "excl": [8, 13, 36, 38, 147], "exclus": [8, 13, 38, 147, 148], "nframe": [8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 28, 29, 31, 38, 194, 195, 197, 198, 200, 201], "given": [8, 9, 10, 11, 13, 14, 15, 19, 20, 22, 23, 24, 26, 27, 28, 29, 31, 33, 36, 37, 38, 50, 54, 125, 147, 153, 154, 159, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "usag": [9, 18, 27, 36, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146], "votcashar": [9, 38, 155, 185], "dir": [9, 18, 27, 38, 54, 64], "empti": [9, 36, 38, 159], "stdout": [9, 38], "nocolor": [9, 18, 27, 38, 64], "color": [9, 18, 27, 38, 64, 157], "sloppi": [9, 38], "flag": [9, 27, 33, 36, 37, 38, 67, 71, 122, 123, 125, 129, 159, 164], "mode": [9, 18, 27, 36, 38, 64, 156, 157, 164, 166, 168, 170, 174, 180, 186, 187, 199], "fals": [10, 36, 38, 162, 164, 166, 168, 169, 170, 172, 174, 175, 182, 185, 186], "least": [10, 36, 38, 147], "paper": [10, 27, 32, 34, 38, 116], "mathematician": [10, 38], "think": [10, 38, 153], "continu": [10, 27, 38, 144, 147], "1e": [10, 27, 38, 52, 123, 155, 156, 157, 162, 164, 168, 174, 176, 180, 184, 186], "accuraci": [10, 38, 168, 184], "evalu": [10, 29, 36, 38, 147, 154, 155, 156, 157, 159, 172], "averag": [10, 11, 21, 22, 27, 29, 30, 37, 38, 81, 99, 121, 125, 147, 155, 190], "divid": [10, 38], "solv": [10, 17, 38, 147, 156, 157, 164, 168, 174, 180, 186], "cleanlist": [10, 38], "convergence_check": [10, 27, 30, 38, 50], "stop": [10, 27, 36, 38, 50, 154, 155, 157], "none": [10, 36, 38, 154, 155, 156, 157, 164, 168, 174, 185, 186], "z": [10, 11, 14, 21, 38, 147, 154, 155, 162, 164, 168, 170, 174, 186], "absolut": [10, 38], "checkpoint": [10, 27, 36, 38, 55, 56, 57, 156, 157], "reviv": [10, 27, 38, 55], "revcon": [10, 27, 38, 55], "table_end": [10, 36, 37, 38], "table_grid": [10, 38], "espresso": [10, 27, 30, 38, 56, 102, 118, 134], "python3": [10, 38, 154, 155], "opt": [10, 38], "first_fram": [10, 21, 38], "trash": [10, 38], "table_bin": [10, 36, 37, 38], "espressopp": [10, 27, 30, 38, 102], "filelist": [10, 36, 38], "gnuplot": [10, 27, 38, 87, 126], "conf_out": [10, 38], "outcom": [10, 38], "densiti": [10, 11, 14, 27, 30, 36, 38, 41, 72, 147, 154, 155, 156, 157, 162, 163, 164, 168, 174, 186], "block_length": [10, 38], "with_error": [10, 38], "ye": [10, 38], "g_energi": [10, 38], "gmx_d": [10, 38], "allow_nan": [10, 38], "nan": [10, 38], "gmxrc": [10, 38], "startup": [10, 38], "maxwarn": [10, 38], "cpt": [10, 38], "checkpint": [10, 38], "restart": [10, 27, 38, 54, 197, 198], "multidir": [10, 38], "nosum": [10, 38], "pot_max": [10, 36, 37, 38], "1000000": [10, 36, 38], "bug": [10, 38, 154, 155, 156, 157], "pre_simul": [10, 38], "topol_in": [10, 38], "ref": [10, 11, 34, 36, 38, 147], "autogener": [10, 38], "002": [10, 36, 37, 38, 156, 157, 162, 164, 168, 174, 186], "temp_check": [10, 38], "kbt": [10, 27, 36, 38, 52, 65, 115, 116, 128, 139, 143], "against": [10, 38], "t_ref": [10, 38], "simlat": [10, 38], "trjcat": [10, 38], "default_reg": [10, 36, 38], "regular": [10, 17, 38], "group": [10, 33, 35, 38, 148], "pressure_fil": [10, 38], "print": [10, 13, 23, 27, 36, 38, 54, 67, 127, 154, 156, 157, 164, 168, 174, 186, 188, 197, 198, 200, 201, 202, 203], "mypress": [10, 38], "screen": [10, 27, 38, 54, 162, 164, 168, 174, 186], "titl": [10, 38], "lammps_pressur": [10, 38], "anyth": [10, 38], "sim_prog": [10, 38], "xxx": [10, 27, 36, 37, 38, 52, 100, 103, 123, 126, 134, 135], "re": [10, 26, 27, 30, 33, 36, 38, 63, 79, 107, 114, 146], "csg_reupdat": [10, 26, 27, 63, 146], "realtiv": [10, 38], "initial_configur": [10, 38], "maindir": [10, 27, 38, 84], "laststep": [10, 38], "nowher": [10, 38], "iterations_max": [10, 36, 38], "inf": [10, 38, 197, 198], "step_000": [10, 36, 38], "00831451": [10, 36, 38], "log_fil": [10, 36, 38], "iie": [10, 30, 36, 58, 110, 141, 147], "ft": [10, 38, 156, 157], "hncgn": [10, 38], "ihnc": [10, 38], "hncn": [10, 38], "pygn": [10, 38], "ipi": [10, 38], "pyn": [10, 38], "initial_guess": [10, 36, 38, 162, 164, 168, 174, 186], "ie": [10, 36, 38], "bi": [10, 27, 36, 38, 109, 147], "closur": [10, 38], "oz": [10, 38, 147], "hnc": [10, 27, 36, 38, 141, 147], "ignore_intramolecular_correl": [10, 36, 38], "presenc": [10, 38], "gauss": [10, 27, 36, 38, 58, 147], "mod": [10, 27, 36, 38, 58], "newton_mod": [10, 38], "cut_off": [10, 27, 36, 38, 132], "potenit": [10, 38], "beyond": [10, 38], "g_extrap_factor": [10, 36, 38], "lenght": [10, 38], "factor": [10, 11, 17, 31, 36, 38, 147, 156, 157, 164, 168, 174, 186], "cut_jacobian": [10, 38], "wether": [10, 38], "jacobian": [10, 38, 147], "\u03b4g": [10, 38], "sort": [10, 25, 38, 157], "todo": [10, 38], "n_intra": [10, 36, 38], "equal": [10, 33, 38], "pressure_constraint": [10, 36, 38], "extrap_near_cor": [10, 36, 38], "power": [10, 38, 147], "close": [10, 27, 37, 38, 132, 147], "valid": [10, 26, 27, 36, 38, 54, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "fix_near_cut_off": [10, 36, 38], "discontinu": [10, 38], "numpi": [10, 38, 154, 155, 157], "cma": [10, 27, 30, 38, 49, 153], "ep": [10, 27, 38, 49, 154, 162, 164, 168, 174, 186], "epsilon": [10, 38], "restart_fil": [10, 36, 38], "restart_point": [10, 36, 38], "resum": [10, 38], "dist_min": [10, 38], "colon": [10, 38, 187, 196], "background": [10, 32, 38, 160], "tell": [10, 38, 148, 159], "send": [10, 27, 38, 54, 87, 164], "backgroud": [10, 38], "auto": [10, 36, 38], "nbsearch": [10, 38], "period": [10, 25, 27, 36, 37, 38, 99, 125, 158, 176], "bondtyp": [10, 38], "alia": [10, 38], "bound": [10, 36, 38, 188], "interv": [10, 25, 36, 38, 157], "big": [10, 27, 29, 36, 38, 54], "featur": [10, 33, 36, 37, 38], "distribtuion": [10, 38], "lost": [10, 36, 38], "minimum": [10, 27, 33, 36, 37, 38, 52, 100, 147, 155, 164, 168, 174, 186], "maximum": [10, 33, 37, 38, 147, 155, 162, 164, 168, 174, 175, 176, 180, 186, 197, 198], "curv": [10, 37, 38], "interpol": [10, 25, 27, 36, 37, 38, 124, 130, 147], "lj126": [10, 36, 38], "lennard": [10, 36, 38], "jone": [10, 36, 38], "ljg": [10, 38], "plu": [10, 38], "gaussian": [10, 38, 154, 182, 188], "cbspl": [10, 36, 38], "uniform": [10, 36, 38], "nknot": [10, 36, 38], "suffici": [10, 36, 38], "larg": [10, 36, 38, 147, 159, 164, 168, 174, 186], "greater": [10, 38], "p_target": [10, 27, 36, 38, 115, 116], "particle_den": [10, 27, 36, 38, 116], "speci": [10, 38], "wjk": [10, 27, 30, 38, 116], "cycl": [10, 36, 38, 156, 157], "repeat": [10, 36, 38], "fill": [10, 38, 154, 156, 157], "methanol": [10, 36, 38], "table_begin": [10, 36, 38], "table_left_extrapol": [10, 38], "left": [10, 27, 33, 36, 37, 38, 99, 125, 128, 147], "quadrat": [10, 27, 37, 38, 99, 125], "sasha": [10, 27, 38, 99, 125], "table_right_extrapol": [10, 38], "binszi": [10, 38], "taken": [10, 27, 33, 36, 38, 54, 153], "put": [10, 27, 38, 69, 156, 188], "update_potenti": [10, 38], "x": [10, 11, 14, 21, 27, 33, 36, 38, 52, 103, 104, 121, 123, 124, 125, 126, 127, 129, 133, 147, 154, 155, 156, 157, 162, 164, 168, 170, 174, 175, 186, 197, 198], "axi": [10, 11, 27, 38, 103, 104, 155], "post_add": [10, 30, 36], "u": [10, 20, 27, 33, 34, 36, 38, 58, 66, 147, 156, 157], "post_add_opt": [10, 38], "postadd": [10, 27, 30, 38, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89], "sript": [10, 38], "program_opt": [10, 38], "9": [10, 38, 154, 155, 156, 157, 162, 164, 168, 174, 184, 186], "gzip": [10, 38], "weight": [10, 33, 35, 38, 164, 168, 174, 186], "calc": [10, 22, 27, 30, 38, 41, 42, 43, 44, 46, 52, 81, 83, 103, 104, 139, 185], "convergen": [10, 38], "norm": [10, 27, 38, 83, 156, 157], "copyback": [10, 27, 30, 38, 84], "back": [10, 27, 38, 54, 84, 154], "overwrit": [10, 27, 30, 38, 53, 85, 86, 154], "fd": [10, 38], "descriptor": [10, 38], "gnuplot_opt": [10, 38], "gnuplot_bin": [10, 38], "persist": [10, 38], "geometri": [10, 14, 38, 156, 157, 160, 162, 164, 168, 174, 186], "kill": [10, 38], "plote": [10, 38], "gnuplot_x11": [10, 38], "reliabl": [10, 38], "pipe": [10, 36, 38], "post_upd": [10, 27, 30, 36, 38, 77], "post_update_opt": [10, 36, 38], "cibi": [10, 27, 30, 36, 38, 91], "kbint_with_error": [10, 38], "kbibi": [10, 27, 30, 36, 38, 65, 94], "ramp": [10, 27, 36, 38, 94], "r_ramp": [10, 36, 38], "lj": [10, 27, 30, 38, 66, 90], "c6": [10, 27, 37, 38, 66, 135], "c12": [10, 27, 37, 38, 66, 135], "max_a": [10, 38], "slope": [10, 38], "ptype": [10, 21, 38], "triangular": [10, 36, 38], "splinesmooth": [10, 27, 30, 38, 98], "fit": [10, 25, 36, 37, 38, 147, 154, 156, 157], "along": [10, 11, 20, 36, 38, 155], "molnam": [10, 11, 24, 38], "denstii": [10, 38], "functionfil": [10, 38], "complic": [10, 27, 38, 126], "undef": [10, 38], "weightfil": [10, 38], "target_weight": [10, 38], "amount": [10, 38, 147, 188], "csg_densiti": [11, 27, 41], "spheric": [11, 22, 27, 28, 38, 128], "01": [11, 33, 36, 37, 38, 155, 156, 157, 166, 185], "rmax": [11, 14, 38], "els": [11, 38], "filter": [11, 14, 23, 24, 28, 38, 156, 157], "inspect": [12, 38], "amend": [12, 38], "csg_fluctuat": 14, "fluctuat": [14, 36, 38, 147], "subvolum": [14, 22, 38], "subolum": [14, 38], "slab": [14, 38], "dimens": [14, 33, 36, 38], "sphericalslab": [14, 38], "maxim": [14, 38], "rmin": [14, 38], "refmol": [14, 28, 38], "nbin": [14, 20, 38], "sphere": [14, 27, 38, 128], "outfil": [14, 27, 38, 39, 42, 43, 44, 65, 66, 80, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 115, 116, 122, 124, 130, 131, 133, 136, 139], "dat": [14, 20, 38, 154, 155, 164, 168, 174, 175, 176, 186, 190], "known": [15, 38, 147], "csg_gmxtopol": [16, 33, 37], "csg_imc_solv": 17, "imcfil": [17, 38], "statefil": [17, 27, 38, 49, 155, 156, 157], "gmcfile": [17, 38], "gmc": [17, 38], "idxfil": [17, 38], "idx": [17, 38], "wall": [18, 27, 38, 64], "sek": [18, 27, 38, 64], "clock": [18, 27, 38, 64], "entir": [19, 32, 36, 38], "select": [19, 36, 38, 175, 176, 187, 196], "vel": [19, 38], "csg_orientcorr": 20, "segment": [20, 38, 155, 156, 157, 166, 168, 169, 173, 174, 178, 186, 194, 195], "middl": [20, 38], "intra": [20, 27, 29, 38, 45], "correlation_excl": [20, 38], "neighbor": [20, 29, 38], "40": [20, 38, 156, 157, 164, 168, 174, 186], "nbmethod": [20, 38], "csg_part_dist": 21, "last_fram": [21, 38], "coord": [21, 36, 38], "shift_com": [21, 38], "csg_partial_rdf": 22, "spatial": [22, 38, 155, 156, 157], "confin": [22, 38], "subvolume_radiu": [22, 38], "radiu": [22, 24, 33, 38, 147, 156, 157, 186], "vol": [22, 38], "corr": [22, 38], "truncat": [22, 38, 162, 164, 168, 174, 186], "unimpl": [22, 38], "csg_properti": 23, "helper": [23, 38, 151, 152], "criteria": [23, 34, 38, 164, 168, 174, 186, 187, 196], "children": [23, 38], "root": [23, 38, 148], "csg_radii": 24, "gyrat": [24, 38, 163], "hydrodynam": [24, 38], "pattern": [24, 38, 155, 156, 157, 175, 176, 197, 198], "csg_resampl": [25, 36, 37], "mainli": [25, 38], "akima": [25, 38], "fitgrid": [25, 38], "nocut": [25, 38], "boundari": [25, 38, 158, 176], "shouldn": [25, 38], "natur": [25, 36, 38, 147], "derivativezero": [25, 38], "gentabl": [26, 38], "NO": [26, 38], "ext": [26, 29, 38], "hessian": [26, 36, 38, 147], "mostli": [26, 36, 38, 147, 159], "infile1": [27, 38, 39, 170], "infile2": [27, 38, 39, 170], "magic": [27, 38, 39, 52, 134, 139], "trick": [27, 38, 39, 52, 134, 139], "infil": [27, 38, 39, 42, 80, 85, 86, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 113, 127, 130, 131, 133], "matter": [27, 35, 38, 39], "undefin": [27, 33, 38, 39, 92, 139], "invalid": [27, 38, 39, 47], "outputfil": [27, 38, 41, 69, 171, 175, 187, 190, 192], "csg_density_opt": [27, 38, 41], "kbint": [27, 30, 38, 42, 65], "intermedi": [27, 38, 42, 99, 103, 104, 121, 124, 126, 154, 161, 162, 163, 164, 165, 169, 170, 177, 179, 180, 182, 183, 184, 188], "temp": [27, 38, 42, 57, 99, 103, 104, 124, 156, 157, 162, 164, 168, 174, 186], "rdf_incl_intra": [27, 30, 38, 45], "With": [27, 36, 38, 45], "incl": [27, 38, 45, 78, 79], "target_rdf": [27, 30, 38, 46, 139], "csg_xml": [27, 30, 38, 47], "csg_xml_file": [27, 38, 47], "csg_xml_defaults_fil": [27, 38, 47], "precede_st": [27, 30, 38, 49, 120], "prog": [27, 38, 49], "toler": [27, 38, 49, 156, 157, 164, 168, 174, 180, 186], "sum": [27, 33, 38, 50, 123, 147, 154, 156, 157], "bigger": [27, 38, 50, 135], "tmp": [27, 38, 51, 52, 128, 129, 162, 164, 168, 174, 186], "invert": [27, 30, 36, 38, 52, 58, 109, 147], "k_b": [27, 38, 52, 57, 128, 147], "ln": [27, 36, 38, 52, 147], "addtion": [27, 38, 52], "unnorm": [27, 38, 52], "49435": [27, 38, 52, 128], "entrop": [27, 38, 52, 128], "noth": [27, 38, 53, 85], "commonli": [27, 38, 54], "msg": [27, 38, 54], "logfil": [27, 38, 54, 180], "show_callstack": [27, 38, 54], "callstack": [27, 38, 54], "die": [27, 30, 38, 54, 123], "stopp": [27, 38, 54], "cat_extern": [27, 38, 54], "do_extern": [27, 38, 54], "excut": [27, 38, 54], "succes": [27, 38, 54], "csg_get_interaction_properti": [27, 38, 54], "for_al": [27, 38, 54], "loop": [27, 38, 54, 156, 157, 186], "csg_get_properti": [27, 38, 54], "trim_al": [27, 38, 54], "strip": [27, 38, 54], "white": [27, 38, 54], "stdin": [27, 36, 38, 54, 57], "mark_don": [27, 38, 54], "1st": [27, 38, 54, 55, 56, 57, 68, 124], "is_don": [27, 38, 54], "is_int": [27, 38, 54], "to_int": [27, 38, 54], "awk": [27, 38, 54], "is_part": [27, 38, 54], "has_dupl": [27, 38, 54], "doubl": [27, 37, 38, 54], "remove_dupl": [27, 38, 54], "is_num": [27, 38, 54], "get_stepnam": [27, 38, 54], "certain": [27, 37, 38, 54, 87, 123, 147, 159], "get_current_step_dir": [27, 38, 54], "get_last_step_dir": [27, 38, 54], "get_main_dir": [27, 38, 54], "get_current_step_nr": [27, 38, 54], "get_step_nr": [27, 38, 54], "cp_from_main_dir": [27, 38, 54], "cp_from_last_step": [27, 38, 54], "get_tim": [27, 38, 54], "sec": [27, 33, 36, 38, 54, 156, 157], "1970": [27, 38, 54], "get_number_task": [27, 38, 54], "under": [27, 32, 38, 54, 168, 176, 184], "get_table_com": [27, 38, 54], "id": [27, 33, 35, 38, 54, 148, 155, 156, 157, 186, 187, 196], "csg_inverse_clean": [27, 38, 54], "check_path_vari": [27, 38, 54], "add_to_csgshar": [27, 38, 54], "globalize_dir": [27, 38, 54], "globalize_fil": [27, 38, 54], "source_funct": [27, 38, 54], "csg_banner": [27, 38, 54], "banner": [27, 38, 54], "csg_calc": [27, 38, 54], "show_csg_tabl": [27, 38, 54], "concatin": [27, 38, 54], "get_command_from_csg_t": [27, 38, 54], "2nd": [27, 38, 54, 57, 124], "source_wrapp": [27, 38, 54], "find_in_csgshar": [27, 38, 54], "enable_log": [27, 38, 54], "get_restart_fil": [27, 38, 54], "check_for_obsolete_xml_opt": [27, 38, 54], "obsolet": [27, 38, 54], "command_not_found_handl": [27, 38, 54], "simulation_finish": [27, 38, 55, 56, 57], "checkpoint_exist": [27, 38, 55, 56, 57], "_and_": [27, 38, 55], "get_simulation_set": [27, 38, 55, 56, 57], "check_temp": [27, 38, 57], "mpd": [27, 38, 57], "calc_begin_tim": [27, 38, 57], "dt": [27, 38, 57], "eqtim": [27, 38, 57], "calc_end_tim": [27, 38, 57], "gromacs_log": [27, 38, 57], "iie_pot": [27, 30, 38, 58], "potential_guess": [27, 38, 58], "\u03b4u": [27, 38, 58], "implemt": [27, 38, 59, 91, 93, 94, 140], "initstep": [27, 30, 38, 60, 61, 62, 63], "ramp_correct": [27, 30, 38, 65], "target_kbint": [27, 38, 65], "int_start": [27, 38, 65], "int_end": [27, 38, 65], "ramp_factor": [27, 38, 65], "compute_lj": [27, 30, 38, 66], "12_6": [27, 30, 38, 66], "dest": [27, 38, 67], "intabl": [27, 38, 67], "intable2": [27, 38, 67], "outtabl": [27, 38, 67], "withflag": [27, 38, 67, 123, 129], "noflag": [27, 38, 67], "novalu": [27, 38, 67], "parameters_to_potenti": [27, 30, 38, 68], "parametervalu": [27, 38, 68], "prepare_st": [27, 30, 38, 69], "togeth": [27, 38, 69], "state_to_map": [27, 30, 38, 70], "activ": [27, 38, 70, 71, 154, 155, 156, 157, 162, 164, 168, 174, 186], "state_to_potenti": [27, 30, 38, 71], "pend": [27, 38, 71, 144], "optimizer_target": [27, 30, 38, 72, 73, 74], "add_singl": [27, 30, 38, 76], "backup": [27, 38, 76, 78, 79], "post_update_singl": [27, 30, 38, 78, 79], "acc_converg": [27, 30, 38, 80], "accumul": [27, 38, 80], "conv": [27, 38, 80, 83], "avg": [27, 38, 81, 99, 155], "onverg": [27, 38, 83], "postupd": [27, 30, 36, 38, 85, 88, 90, 91, 92, 93, 94, 95, 96, 97, 98], "dpot": [27, 36, 38, 88, 92, 96, 97, 98, 128, 129, 143], "smooth_at_cut_off": [27, 30, 38, 89, 132], "press": [27, 38, 91], "lfct": [27, 38, 99], "fct": [27, 38, 99, 126], "rfct": [27, 38, 99], "wrapper": [27, 38, 101, 102, 103, 104], "column": [27, 33, 36, 37, 38, 102, 121, 154, 155], "r2d": [27, 38, 103, 104], "rad": [27, 33, 36, 38, 103, 104], "180": [27, 36, 37, 38, 103, 104], "1415": [27, 38, 103, 104], "pre_upd": [27, 30, 38, 107], "prepare_singl": [27, 30, 38, 109, 113], "resampl": [27, 30, 36, 38, 109, 117], "present": [27, 33, 36, 37, 38, 109, 144], "initiz": [27, 38, 112], "sinpl": [27, 38, 113], "pressure_cor": [27, 30, 38, 115, 116], "p_cur": [27, 38, 115, 116], "r_c": [27, 38, 115, 116], "1k_b": [27, 38, 115, 116], "sign": [27, 38, 115, 116], "rdf_file": [27, 38, 116], "wan": [27, 38, 116], "euro": [27, 38, 116], "eq": [27, 36, 38, 116, 147], "simplex": [27, 30, 38, 120], "current_st": [27, 38, 120], "new_stat": [27, 38, 120], "nelder": [27, 38, 120], "mead": [27, 38, 120], "downhil": [27, 38, 120], "table1": [27, 38, 121], "table2": [27, 38, 121], "table3": [27, 38, 121], "nane": [27, 38, 121], "col": [27, 38, 121, 122], "num": [27, 38, 121], "per": [27, 36, 38, 121, 141, 155, 175, 176], "change_flag": [27, 30, 38, 122], "in2": [27, 38, 123], "err": [27, 38, 123, 156, 157], "05": [27, 36, 37, 38, 123, 151, 152, 154, 155, 156, 157, 172, 175], "op": [27, 30, 38, 123], "d2": [27, 38, 123, 157], "y1": [27, 38, 123, 124], "y2": [27, 38, 123, 124], "troubl": [27, 38, 123], "fl": [27, 38, 123, 129], "avgpoint": [27, 37, 38, 125], "flagupd": [27, 38, 125], "leftright": [27, 38, 125], "curvatur": [27, 37, 38, 125], "dy": [27, 38, 125, 154, 156, 157], "y0": [27, 38, 125], "ax": [27, 38, 125], "x_0": [27, 38, 125], "y_0": [27, 38, 125], "x0": [27, 38, 125], "2y_0": [27, 38, 125], "exp": [27, 38, 125, 147], "side": [27, 37, 38, 125, 147, 156], "xx": [27, 33, 38, 126], "var": [27, 36, 38, 126], "headerfil": [27, 38, 126], "cmd": [27, 38, 126], "get_valu": [27, 30, 38, 127], "closest": [27, 38, 127], "neg": [27, 36, 38, 128], "2k_b": [27, 38, 128], "volum": [27, 36, 38, 128, 147], "y_": [27, 38, 129], "old": [27, 33, 36, 38, 129, 148, 149, 162, 164, 168, 174, 186], "prefactor1": [27, 38, 130], "prefactor2": [27, 38, 130], "x_switch": [27, 38, 133], "smoothli": [27, 36, 38, 133], "pi": [27, 36, 38, 133, 147], "x_end": [27, 38, 133], "derivatives_in": [27, 38, 134], "table_b0": [27, 38, 134, 135], "programm": [27, 38, 134], "cb": [27, 37, 38, 135], "jackknif": [27, 30, 38, 136], "block1": [27, 38, 136], "block2": [27, 38, 136], "dataset": [27, 38, 136], "table_com": [27, 38, 137], "head": [27, 38, 137, 154, 156], "ibi_pot": [27, 30, 38, 139], "new_rdf": [27, 38, 139], "cur_pot": [27, 38, 139], "ibi_singl": [27, 30, 38, 140], "yet": [27, 38, 141], "imc_singl": [27, 30, 38, 143], "optimizer_singl": [27, 30, 38, 145], "accordingli": [27, 38, 145, 154], "csg_sphericalord": 28, "radialcut": [28, 38], "minrad": [28, 38], "parcl": [28, 38], "considerd": [28, 38], "rbinw": [28, 38], "r_bin": [28, 38], "histogram": [28, 36, 38, 147, 156, 157, 158, 166, 172], "matrix3d": [29, 38], "inver": [29, 38], "unlik": [29, 36, 38], "treat": [29, 38, 147], "scriptnam": [30, 38], "tag_fil": 30, "dummi": [30, 53, 85, 124], "functions_common": 30, "check_csg_xml": [30, 47], "prepare_gener": 30, "prepare_ii": 30, "prepare_imc": 30, "prepare_optim": 30, "prepare_r": 30, "prepare_generic_singl": 30, "prepare_optimizer_singl": 30, "initialize_step_gener": 30, "initialize_step_optim": 30, "initialize_step_r": 30, "add_pot": [30, 40], "add_pot_gener": 30, "pre_update_r": 30, "post_update_gener": 30, "post_update_generic_singl": 30, "post_update_re_singl": 30, "postupd_scal": 30, "postupd_pressur": 30, "postupd_addlj": 30, "postupd_splinesmooth": 30, "postupd_smooth": 30, "postadd_shift": 30, "postadd_dummi": 30, "postupd_extrapol": 30, "postupd_kbibi_correct": 30, "postupd_cibi_correct": 30, "postupd_ibi": 30, "post_add_singl": 30, "postadd_copyback": 30, "postadd_compress": 30, "postadd_converg": [30, 83], "postadd_acc_converg": 30, "postadd_overwrit": 30, "postadd_plot": 30, "postadd_averag": [30, 81], "postadd_smooth_at_cut_off": 30, "convergence_check_default": 30, "resample_target": 30, "update_ibi": 30, "update_ibi_singl": 30, "update_ibi_pot": 30, "update_ii": 30, "invert_ii": [30, 38], "calc_rdf_gener": 30, "update_imc": 30, "update_imc_singl": 30, "optimizer_prepare_st": 30, "optimizer_parameters_to_potenti": 30, "optimizer_state_to_potenti": 30, "optimizer_state_to_map": 30, "update_optim": 30, "update_optimizer_singl": 30, "optimizer_target_rdf": 30, "optimizer_target_dens": 30, "optimizer_target_pressur": 30, "simplex_downhill_processor": 30, "cma_processor": [30, 49], "update_r": 30, "calc_target_rdf_gener": 30, "pressure_cor_wjk": 30, "lj_126": 30, "kbibi_ramp_correct": 30, "calc_kbint": 30, "table_integr": [30, 36, 128], "table_extrapol": [30, 37], "merge_t": [30, 67], "table_smooth": 30, "table_smooth_at_cut_off": [30, 132], "table_linearop": [30, 129], "table_dummi": 30, "table_get_valu": 30, "table_switch_bord": 30, "table_combin": [30, 123], "table_averag": [30, 121], "table_scal": 30, "table_change_flag": 30, "table_funct": [30, 126], "potential_extrapol": 30, "potential_shift": [30, 100], "table_to_tab": [30, 134], "dist_adjust": [30, 51], "dist_boltzmann_invert": [30, 52], "tables_jackknif": 30, "initialize_step_genericsim": 30, "clean_gener": 30, "presimul": [30, 38], "calc_pressure_lammp": 30, "calc_density_gener": 30, "potentials_to_gener": 30, "table_to_xvg": [30, 135], "functions_gromac": 30, "run_genericsim": 30, "potential_to_gener": 30, "functions_genericsim": 30, "potential_to_lammp": 30, "functions_dlpoli": 30, "potential_to_dlpoli": 30, "potentials_to_dlpoli": 30, "csg_traj_forc": 31, "subtract": [31, 38], "disclaim": 32, "softwar": [32, 149, 156], "introduct": [32, 33, 36, 153, 158, 160], "theoret": [32, 154], "bibliographi": 32, "academ": 32, "research": 32, "grant": 32, "cite": [32, 34], "lo": 32, "alamo": 32, "laboratori": 32, "planck": 32, "institut": 32, "mainz": 32, "germani": 32, "apach": 32, "semicolon": 33, "protein": 33, "solvent": [33, 36], "label": [33, 36, 147, 154, 157, 173, 185], "c_": [33, 36, 147], "ii": [33, 147], "chemic": 33, "a1": 33, "b1": 33, "a2": 33, "cg_molecul": [33, 38], "ppn": 33, "cg_bead": [33, 35, 38], "c1": 33, "h4": 33, "h5": 33, "h6": 33, "cg_bond": [33, 35, 38], "single_molecul": 33, "residu": [33, 38, 148, 164, 168, 174, 186], "situat": [33, 147], "assign": [33, 156, 157, 197, 198], "identifi": 33, "coeffici": [33, 36, 147], "mistak": 33, "multicompon": [33, 36], "workaround": 33, "visual": 33, "rest": [33, 34], "henc": [33, 36, 147], "menu": 33, "h5md": [33, 38, 148], "xmlmap": 33, "typic": [33, 34, 159], "clearli": 33, "snapshot": [33, 147], "mcp": 33, "nbead": [33, 38, 148], "nmol": [33, 38, 148], "216": 33, "parent": 33, "renam": [33, 36, 38, 148], "ppy3": 33, "125": [33, 157], "cl": 33, "250": 33, "h5md_particle_group": [33, 38, 148], "BUT": 33, "4000": [33, 156, 175], "composit": [33, 164, 168, 174, 186], "15": [33, 151, 152, 154, 155, 156, 157], "035": 33, "q": [33, 36, 38, 147, 148, 156, 157, 197, 198], "c2": 33, "14": [33, 154, 155, 156, 157, 164, 168, 174, 186], "028": 33, "c3": 33, "c4": 33, "bond1": 33, "bond2": 33, "angle1": 33, "dihedral1": 33, "replic": [33, 38, 148], "yy": 33, "zz": 33, "easi": [33, 37], "relabel": 33, "concern": 33, "36": [33, 36, 156, 157], "analys": [33, 163], "02": [33, 36, 155, 156, 157], "pmf": [33, 36, 147], "u_": [33, 34, 36, 147], "int_0": [33, 36], "f_": 33, "prime": 33, "onto": 33, "connect": [33, 36, 147], "quantiti": [33, 36], "theta": [33, 34, 147], "phi": 33, "token": 33, "li": 33, "symbolis": 33, "slightli": [33, 36, 37, 153], "assess": 34, "qualiti": [34, 36, 161, 162, 164, 168, 174, 186], "refin": [34, 36, 37, 147], "canon": [34, 36, 147], "resolut": [34, 36, 147], "stochast": [34, 36], "sd": 34, "mc": [34, 36], "swift": 34, "moment": 34, "exemplifi": 34, "eight": 34, "hydrogen": 34, "freedom": [34, 156, 157], "u_b": 34, "aa": [34, 36, 147], "ab": [34, 162, 169], "bb": 34, "surfac": 34, "harmon": 34, "thorough": 34, "caution": 34, "kernel": 34, "offer": [34, 36, 147, 156, 157], "manipul": 34, "modular": 34, "autocorrel": 34, "steer": [34, 36], "markup": [34, 153], "votcarc": [34, 154, 155, 156, 157], "resid": [35, 38, 148], "resnam": [35, 38], "atomnam": [35, 38], "tripl": [35, 38], "exact": [35, 36, 37, 38, 147, 154, 156, 157, 164, 168, 174, 186], "proper": [35, 36, 37, 38, 148, 156], "improp": [35, 38], "quadrupl": [35, 38], "flowchart": 36, "demonstr": 36, "vacuum": [36, 157, 167], "readi": 36, "fist": 36, "enter": [36, 147], "hist": [36, 156, 157], "chapter": [36, 37], "shall": [36, 147], "10th": 36, "wildcard": [36, 175, 176, 187, 196], "Its": [36, 149], "temperatur": [36, 147, 155, 175, 176], "300k": 36, "uncorrel": 36, "cor": 36, "mislead": 36, "random": [36, 175, 176], "sim": 36, "cov": 36, "frac": [36, 147], "sqrt": 36, "2d": 36, "val": 36, "aaa": 36, "simpler": 36, "whose": 36, "reflect": 36, "bondlength": 36, "moreov": 36, "visibl": 36, "partit": [36, 147], "clip": 36, "poorli": [36, 147], "decrib": 36, "suitabl": [36, 37], "xmlformat": 36, "stuff": 36, "005": 36, "These": [36, 37, 147], "success": 36, "decid": [36, 153], "minus_cg": 36, "subsec": 36, "fig": 36, "sw": [36, 147], "sigma": [36, 147, 156, 157, 159, 164, 168, 174, 186], "7194247283": 36, "1415927": 36, "0031415927": 36, "html": [36, 153], "angle_styl": 36, "angle_t": 36, "table_xxx": 36, "18": [36, 154, 156, 157, 164, 168, 174, 186], "239006": 36, "posprocess": 36, "deal": 36, "span": 36, "forkflow": 36, "consum": 36, "red": 36, "idea": [36, 147], "sketch": [36, 147], "phasespac": 36, "postprocess": [36, 147], "come": [36, 154, 159], "littl": 36, "nois": 36, "custom": 36, "know": [36, 159], "csg_tutori": 36, "xmlfile": 36, "cours": 36, "g_rdf": 36, "plan": [36, 37], "table_a_a": 36, "6629": 36, "step_": 36, "analog": [36, 147], "summar": 36, "calc_upd": 36, "interrupt": 36, "increas": [36, 157], "recogn": 36, "inadequ": 36, "redon": 36, "successfulli": 36, "proceed": 36, "xmlset": 36, "finit": 36, "unders": 36, "prove": 36, "runlength": 36, "benefici": 36, "snippet": 36, "amongst": 36, "lambda": [36, 147], "groupnam": 36, "reg": 36, "unregular": 36, "150": [36, 157], "albeit": 36, "former": 36, "hypernet": [36, 147], "percu": 36, "yevick": 36, "impos": 36, "bar": 36, "instabl": [36, 147], "meaning": 36, "rism": [36, 147], "formal": [36, 147], "651": 36, "48": [36, 156, 157], "piecewis": 36, "polynomi": 36, "cccc": 36, "rrrr": 36, "c_0": 36, "c_1": 36, "c_2": 36, "c_m": 36, "evenli": 36, "delta": [36, 147, 156, 157, 162, 164, 168, 174, 186], "r_": [36, 147], "cbspl_t": 36, "leq": 36, "exhibit": 36, "remark": 36, "characterist": 36, "sensit": 36, "chi": [36, 147], "paramt": 36, "precautionari": 36, "raphson": [36, 147], "mathbf": [36, 147], "relax": 36, "ensembl": [36, 147], "s_": [36, 147], "c_i": 36, "r_i": [36, 147], "poor": 36, "repuls": [36, 156, 157, 165], "row": 36, "le": 36, "linearli": 36, "nonzero": [36, 147], "strategi": [36, 147], "modif": 36, "operatornam": 36, "sgn": 36, "1k_": 36, "p_i": 36, "p_": [36, 147], "0003": [36, 156, 157], "tune": 36, "introduc": 36, "sturctur": 36, "rho": [36, 147], "3r_": 36, "int_": 36, "g_": [36, 147], "dr": 36, "a_": [36, 147], "ingetr": 36, "kbi": 36, "ij": [36, 147], "k_": [36, 147], "th": [36, 147], "infti": 36, "flat": 36, "approx": 36, "r_1": [36, 147], "r_2": 36, "iteract": 36, "spent": 36, "feel": [36, 153], "whether": [36, 147, 197, 198, 200, 201], "bad": [36, 37], "improv": 36, "sharp": [36, 180, 186], "peak": [36, 188], "ewat": 36, "u_i": 36, "25": [36, 154, 156, 157, 170], "minut": 36, "mathcal": 36, "wise": 36, "solvat": 36, "ternari": 36, "rm": [36, 147, 156, 157, 186], "kb": 36, "particul": 36, "2013": 36, "naim": 36, "2006": [36, 157], "gij": 36, "gij_app": 36, "therm": 36, "pot_ibi": 36, "pot_cibi": 36, "hand": [37, 153], "nevertheless": 37, "paid": 37, "kind": [37, 154, 155, 159, 174], "redund": 37, "cgtop": 37, "collect": [37, 171], "roughli": 37, "border": [37, 162, 164, 168, 174, 186], "irregular": 37, "overwritten": [37, 38], "table_resampl": 37, "spfit": 37, "desir": [37, 147, 153], "cover": 37, "1e8": 37, "rvdw": 37, "table_extens": 37, "precis": [37, 156], "sixth": 37, "und": 37, "seventh": 37, "fourth": 37, "fiveth": 37, "shift_nonbond": 37, "minus_pot": 37, "xmltopologi": 38, "element": [38, 147, 148, 156, 157, 159, 162, 164, 168, 174, 186, 187, 192], "start_rang": [38, 148], "end_rang": [38, 148], "molecule_nam": [38, 148], "bead_nam": [38, 148], "triplet": [38, 147, 148, 156, 157, 164, 165, 168, 169, 174, 176, 186], "quadruplet": [38, 148], "newnam": [38, 148], "contibut": 38, "aren": 38, "dinstall_csgapp": 38, "cartesian": 147, "momenta": 147, "r_n": 147, "p_1": 147, "p_n": 147, "capit": 147, "symbol": [147, 154, 155, 156, 157], "_i": 147, "sum_": 147, "m_i": 147, "cal": 147, "ne0": 147, "ji": 147, "ne": 147, "word": 147, "equilibrium": 147, "satisfi": [147, 154, 155], "footnot": 147, "adopt": 147, "notat": 147, "stem": 147, "fact": 147, "independ": [147, 156, 157, 162, 164, 168, 174, 186], "obei": 147, "beta": 147, "inv_boltzmann": 147, "irrelev": 147, "h_r": 147, "h_": 147, "varphi": 147, "rescal": 147, "p_r": 147, "sin": [147, 187, 204], "u_r": 147, "u_q": 147, "p_q": 147, "nonumb": 147, "technic": [147, 159], "purpos": [147, 156], "shape": 147, "crucial": 147, "assumpt": 147, "carefulli": [147, 153], "dimension": 147, "ramachandran": 147, "symmetr": [147, 164, 168, 174, 186], "encount": 147, "polymer": 147, "conveni": 147, "artifici": 147, "until": 147, "criterion": 147, "goal": 147, "accur": [147, 162, 164, 168, 174, 186], "ibith": 147, "iter_boltzmann": 147, "reach": 147, "soon": 147, "ibican": 147, "primarili": 147, "aim": 147, "ibiha": 147, "imcmethod": 147, "alpha": [147, 156, 157, 164, 168, 174, 175, 186], "ge": 147, "s_mean": 147, "interparticl": 147, "smapl": 147, "reformul": 147, "penalti": 147, "math": 147, "domin": 147, "infer": 147, "ornstein": 147, "zernick": 147, "3d": 147, "convolut": [147, 154, 188], "incorpor": 147, "f_k": 147, "p_k": 147, "l_": 147, "formula": 147, "fm": 147, "cors": 147, "ercolessi": 147, "1994": [147, 156], "multibodi": 147, "g_1": 147, "g_m": 147, "s_i": 147, "d_": 147, "_j": 147, "force_map": 147, "principl": 147, "arbitrarili": 147, "down": [147, 156, 157], "il": 147, "enumer": 147, "overdetermin": 147, "g_i": 147, "adequ": 147, "remedi": 147, "split": [147, 162, 164, 168, 174, 186], "neq": 147, "3b": 147, "theta_": 147, "ijk": 147, "gamma_": 147, "sigma_": 147, "ik": 147, "central": 147, "ourselv": 147, "yield": [147, 156, 157], "quantifi": 147, "extent": 147, "discrep": 147, "metric": 147, "mimic": 147, "langl": 147, "rangle_": 147, "degeneraci": [147, 162, 169, 174], "smap": 147, "delta_": 147, "kroneck": 147, "interpret": 147, "likelihood": 147, "simplifi": 147, "helmholtz": 147, "boldsymbol": 147, "lambda_1": 147, "lambda_2": 147, "lambda_n": 147, "newtraph": 147, "cdot": 147, "nabla_": 147, "boldsymbollambda": 147, "theory_eq_srelcan": 147, "lambda_i": 147, "lambda_j": 147, "st": 147, "nd": 147, "equival": 147, "fine": [147, 161, 162, 164, 168, 174, 184, 186], "advantag": 147, "treatment": [147, 157, 181], "et": 147, "al": 147, "microscop": 149, "disord": 149, "semiconductor": 149, "perl": 149, "flow": [149, 159], "wikipedia": 149, "unmaintain": 149, "websit": 149, "ctp": [149, 187, 204], "guid": [149, 154, 159], "votca_properti": [150, 152], "votca_tool": [151, 152], "2023": [151, 152, 154, 155, 156, 157], "dev": [151, 152, 154, 155, 156, 157], "gitid": [151, 152, 154, 155, 156, 157], "1a1ded7": [151, 152, 154, 155, 156, 157], "oct": [151, 152, 154, 155, 156, 157], "sphinx": 153, "jupyt": [153, 154, 155, 156, 157], "notebook": 153, "restructuredtext": 153, "markdown": 153, "steroid": 153, "navig": 153, "almost": 153, "pip3": 153, "packagenam": 153, "recommonmark": 153, "nbsphinx": 153, "sphinx_rtd_them": 153, "gone": 153, "browser": 153, "rst": 153, "propag": 153, "refresh": 153, "reconfigur": 153, "slate": 153, "knowledg": 153, "quick": [153, 157], "subpag": 153, "suppos": [153, 187, 192], "toctre": 153, "maxdepth": 153, "hidden": 153, "caption": 153, "developers_guid": 153, "code_of_conduct": 153, "website_and_document": 153, "_static": 153, "css": 153, "web": 153, "predict": 154, "excit": [154, 155, 156, 157, 164, 165, 168, 170, 182, 184, 186, 200, 201, 202, 203], "compendium": 154, "photoemiss": 154, "spectroscopi": 154, "excel": 154, "xtp_tool": [154, 156, 157, 159, 160, 191, 202], "submit": [154, 155, 156, 157], "nthread": [154, 156, 157, 197, 198, 200, 201, 202, 203], "cmdoption": [154, 156, 157, 197, 198, 200, 201, 202, 203], "39": [154, 155, 156, 157, 180, 186], "xmltag": [154, 156, 157, 197, 198, 200, 201, 202, 203], "subtag": [154, 156, 157, 197, 198, 200, 201, 202, 203], "whitespac": [154, 156, 157, 186, 197, 198, 200, 201, 202, 203], "printopt": [154, 156, 157, 197, 198, 200, 201, 202, 203], "unix": [154, 155, 156, 157], "environment": [154, 155, 156, 157], "dftgwbse": [154, 159, 160, 187, 191, 199, 203], "job_nam": [154, 161, 162, 163, 164, 165, 169, 170, 171, 177, 179, 180, 182, 183, 184, 188], "methan": [154, 156, 186], "aforement": 154, "methane_summari": 154, "optionfil": [154, 156, 157], "dftwgse": 154, "lt": [154, 155, 156, 157], "gt": [154, 155, 156, 157], "dftpackag": [154, 156, 157, 159, 162, 164, 168, 174, 177, 185, 186], "spin": [154, 156, 162, 164, 165, 168, 169, 174, 186], "basisset": [154, 156, 157, 159, 162, 164, 168, 174, 179, 185, 186, 187, 192], "def2": [154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "tzvp": [154, 162, 164, 168, 174, 179, 186], "mo": [154, 162, 164, 168, 174, 179, 186], "auxbasisset": [154, 156, 157, 162, 164, 168, 174, 179, 185, 186], "auxiliari": [154, 159, 162, 164, 168, 174, 179, 186], "ri": [154, 159, 162, 164, 165, 168, 174, 179, 186], "externalfield": [154, 162, 164, 168, 174, 186], "dftgwbse2": 154, "ubecppol": 154, "aux": [154, 156, 157, 179, 185, 187, 192], "chelpg": [154, 156, 157, 168, 184], "partialcharg": [154, 160, 191, 203], "orb": [154, 156, 157, 162, 165, 169, 170, 179, 182, 183, 187, 199], "29": [154, 156, 157], "37461e": 154, "esp": [154, 156, 157, 168], "netcharg": [154, 156, 157], "42202e": 154, "rmse": [154, 156, 157], "00221585": 154, "rrmse": [154, 156, 157], "107179": 154, "el": [154, 156, 157], "dipol": [154, 156, 157], "7278": [154, 156], "4713": 154, "dz": [154, 156, 157], "4706": 154, "9733": 154, "7620": 154, "4941": 154, "4932": [154, 157], "0681": [154, 157], "mp": [154, 156, 157, 164, 169, 177, 178, 180, 184], "singlet": [154, 156, 157, 164, 165, 168, 169, 174, 175, 176, 185, 186, 188], "ev": [154, 155, 156, 157, 188], "absorpt": 154, "6581": 154, "wave": [154, 164], "84": [154, 156, 157], "7405": 154, "broaden": 154, "fwhm": [154, 188], "methane_spectrum": 154, "matplotlib": [154, 155, 157], "seaborn": [154, 155], "panda": [154, 155], "pip": [154, 155], "11": [154, 155, 156, 157], "lib64": [154, 155], "scipi": [154, 155], "23": [154, 155, 156, 157, 175], "contourpi": [154, 155], "cycler": [154, 155], "fonttool": [154, 155], "22": [154, 155, 156, 157], "kiwisolv": [154, 155], "pillow": [154, 155], "pypars": [154, 155], "dateutil": [154, 155], "pytz": [154, 155], "post1": [154, 155], "six": [154, 155], "16": [154, 155, 156, 157, 164, 168, 174, 186], "pd": [154, 155], "pyplot": [154, 155, 157], "plt": [154, 155, 157], "sn": [154, 155], "epsgaussian": 154, "im": 154, "epslorentz": 154, "lorentz": 154, "df": [154, 155], "read_tabl": [154, 155], "sep": [154, 155], "relplot": [154, 155], "ci": [154, 155], "resolution_sit": [155, 166], "03": [155, 157], "eanalyz": [155, 156, 157, 160, 191, 201], "xtp_run": [155, 156, 157, 159, 160, 191, 200], "thereof": [155, 156, 157, 187, 196], "directoi": 155, "pairhist_": [155, 156, 157], "pairlist_": [155, 156, 157], "sitehist_": [155, 156, 157], "pairhist_h": [155, 156, 157], "pairlist_t": [155, 156, 157], "sitehist_h": [155, 156, 157], "sitecorr_": [155, 156, 157], "pairhist_t": [155, 156, 157], "sitecorr_h": [155, 156, 157], "sitehist_t": [155, 156, 157], "pairlist_h": [155, 156, 157], "sitecorr_t": [155, 156, 157], "previous": 155, "count": 155, "skiprow": 155, "ianalyz": [155, 156, 160, 191, 201], "resolution_logj2": [155, 172], "logarithm": [155, 156, 172], "logj2": 155, "ihist_h": 155, "window": 155, "kmcmultipl": [155, 160, 190, 191, 201], "outputtim": [155, 176], "carriertyp": [155, 176], "FOR": 155, "rate": [155, 175, 176, 190], "ratetyp": 155, "marcu": 155, "electr": [155, 156, 157, 176], "nblist": 155, "10151": 155, "20302": 155, "jump": 155, "302": 155, "07913": 155, "jumpdist": 155, "366063": 155, "10167": 155, "carrier": [155, 175, 176, 190], "00729374": 155, "vssm": 155, "csv": [155, 175, 176], "697": 155, "occup": [155, 156, 157, 175, 176, 190], "92255e": 155, "09": [155, 156, 157], "205058e": 155, "671523e": 155, "07": [155, 156, 157], "959596e": 155, "overal": 155, "travel": 155, "137019e": 155, "358990e": 155, "160581e": 155, "mobil": 155, "mu": 155, "eigenvalu": [155, 157, 159], "670560e": 155, "eigenvector": 155, "317081e": 155, "198754e": 155, "893485e": 155, "258378e": 155, "047995e": 155, "000000e": 155, "00": [155, 156, 157], "366503e": 155, "951621e": 155, "213020e": 155, "455661e": 155, "xtp_map": [156, 157, 160, 191, 194], "xtp_parallel": [156, 157, 159, 160, 191, 197], "explor": [156, 157], "hdf5itebrows": [156, 157], "h5py": [156, 157], "md_file": [156, 157], "tpx": 156, "103": [156, 157], "116": 156, "wrote": [156, 157], "qmmolecul": [156, 157, 159, 178], "mapcheck": [156, 157, 160, 191, 201], "commandlin": 156, "map_fil": [156, 157, 168, 173, 174, 178, 186], "md_segments_step_0": 156, "qm_segments_n_step_0": 156, "polarseg": [156, 157], "mp_segments_e_step_0": 156, "mp_segments_h_step_0": 156, "neighbour": [156, 157, 181], "exciton_cutoff": [156, 157, 181], "60": [156, 157], "70": [156, 157], "80": [156, 157], "90": [156, 157], "21093": 156, "8586": [156, 157], "beforehand": 156, "eintern": [156, 157, 160, 191, 201], "energies_fil": [156, 167], "reorg": [156, 157], "qmmm_mm": [156, 157], "predefin": 156, "1x1": [156, 157], "job": [156, 157, 168, 173, 174, 186, 187, 196, 197, 198], "qmmm_mm_job": [156, 157], "examin": [156, 157], "methane_0": 156, "site_energi": [156, 157], "sed": [156, 157], "1x2": 156, "mst": [156, 157], "cach": [156, 157, 197, 198], "regist": [156, 157], "t00": [156, 157], "stack": [156, 157], "polarregion": [156, 157, 186], "17": [156, 157, 164, 165, 168, 174, 184, 186], "29812e": 156, "staticregion": [156, 157, 186], "254": 156, "4086e": 156, "57": [156, 157], "jobtopologi": [156, 157], "mmmm": [156, 157], "frame_0": 156, "job_0_methane_0": 156, "scf": [156, 157, 186], "polar": [156, 157, 162, 164, 168, 174, 177, 180, 186], "255": 156, "68317e": 156, "hrt": [156, 157], "121948104e": 156, "0001235439304": 156, "232444934e": 156, "checkpoint_iter_1": [156, 157], "408595462e": 156, "job_1_methane_0": 156, "557908664e": 156, "0009055590147": 156, "03058901388": 156, "0314945729": 156, "58": [156, 157], "job_2_methane_0": 156, "527283514e": 156, "001994038371": 156, "02768723937": 156, "025693201": 156, "632783294e": 156, "job_3_methane_0": 156, "s1": [156, 157, 163], "170495882e": 156, "0002401293715": 156, "0004782854373": 156, "0002381560658": 156, "sync": [156, 157], "3996": [156, 157], "incomplet": [156, 157], "histrogram": [156, 157, 158], "cheaper": [156, 157], "eqm": [156, 157, 160, 191, 198], "gwbse": [156, 157, 158, 159, 164, 168, 174, 186], "g0w0": [156, 157, 164, 168, 174, 186], "exctot": [156, 157, 164, 168, 174, 186], "21g": [156, 157], "svp": [156, 157, 185], "sake": [156, 157], "dftad": [156, 157], "espfit": [156, 157], "97136e": 156, "71445e": 156, "00116442": 156, "0678743": 156, "4968": [156, 157], "5157": 156, "4030": 156, "6752": 156, "5077": [156, 157], "5280": 156, "4125": [156, 157], "7067": 156, "mp_file": [156, 157], "n2s1": [156, 157, 168, 173, 184], "methane_0_n2s1": 156, "molecule_0": [156, 157], "24147e": 156, "11022e": 156, "00114403": 156, "0642009": 156, "5613": 156, "1878": 156, "6118": 156, "7245": [156, 157], "5741": 156, "1919": 156, "6258": 156, "7581": 156, "methane_1_n2s1": 156, "molecule_1": [156, 157], "But": 156, "diagon": [156, 157, 164, 168, 174, 186], "iqm": [156, 157, 160, 191, 198], "jobfil": [156, 157, 168, 173, 174, 186, 187, 196], "bsecoupl": [156, 157, 169, 174], "readjobfil": [156, 174], "t1": [156, 157], "e1": [156, 165], "hole": [156, 158, 174, 175, 176], "h1": 156, "12507": 156, "monom": 156, "dimer": [156, 162], "agre": 156, "21": [156, 157], "12506": 156, "transit": [156, 157, 169, 173, 174, 181], "aforment": 156, "iexcitoncl": [156, 160, 191, 198], "mps_file": 156, "methane_n2s1": 156, "demo": 156, "8585": [156, 157], "print_regions_pdb": [156, 157, 186], "max_iter": [156, 157, 162, 164, 168, 174, 186], "job_fil": [156, 157, 168, 173, 174, 186], "qmmm_job": [156, 186], "io_jobfil": [156, 157, 186], "qmregion": [156, 157, 186], "statetrack": [156, 157, 186], "qmstate": [156, 157, 178, 182, 186], "26": [156, 157], "3000": [156, 157], "80848e": 156, "92": [156, 157], "09315e": 156, "178": 156, "86711e": 156, "35": [156, 157], "bla": [156, 157], "2704": 156, "5205": 156, "2392": 156, "4802": 156, "0301": [156, 157], "4910": [156, 157], "6554": [156, 157], "6433": 156, "8500": 156, "2100": [156, 157], "6200": 156, "7500": 156, "2000": 156, "104": [156, 157], "aooverlap": [156, 157], "0336407": 156, "basisfunct": [156, 157, 159], "dii": [156, 157, 162, 164, 168, 174, 186], "histlength": [156, 157], "adii": [156, 157, 162, 164, 168, 174, 186], "oldest": [156, 157, 162, 164, 168, 174, 186], "levelshift": [156, 157, 162, 164, 168, 174, 186], "mix": [156, 157, 162, 164, 168, 174, 186], "invari": [156, 157], "hamiltonian": [156, 157, 162, 164, 168, 174, 186], "nuclear": [156, 157], "4434088": 156, "1350": [156, 157], "a0": [156, 157], "63": [156, 157], "8902": 156, "9543": 156, "0171": 156, "3282": [156, 157], "0000": [156, 157], "62": [156, 157], "3892": 156, "5470": 156, "9796": [156, 157], "0824": [156, 157], "65": [156, 157], "3194": 156, "4736": 156, "6186": 156, "0822": 156, "1170": [156, 157], "8077": 156, "6203": [156, 157], "0817": 156, "64": [156, 157], "7422": 156, "9557": 156, "9068": 156, "0819": 156, "9128": [156, 157], "8673": 156, "0449": [156, 157], "1731": [156, 157], "1692": 156, "7676": 156, "1530": [156, 157], "5795": [156, 157], "0430": 156, "8922": 156, "2830": 156, "8004": 156, "2810": 156, "4122": 156, "7182": 156, "4374": 156, "3115": 156, "6600": [156, 157], "0798": 156, "9554": 156, "3309": 156, "6815": 156, "9252": 156, "3800": 156, "0623": 156, "2148": 156, "5092": 156, "7345": 156, "1392": 156, "0402": 156, "7739": 156, "5175": 156, "1049": [156, 157], "3052": 156, "0622": 156, "0812": 156, "8167": 156, "3372": 156, "2115": [156, 157], "4753": 156, "6109": 156, "7769": [156, 157], "5084": [156, 157], "0803": [156, 157], "6789": 156, "3239": 156, "6808": 156, "0756": 156, "9461": 156, "6972": 156, "0224": [156, 157], "3108": [156, 157], "0851": [156, 157], "7327": 156, "8328": 156, "0580": 156, "9074": 156, "1525": [156, 157], "8517": [156, 157], "68": [156, 157], "7870": 156, "1961": 156, "9521": 156, "4962": 156, "9532": 156, "67": [156, 157], "2445": [156, 157], "8625": [156, 157], "7665": 156, "4303": 156, "7606": [156, 157], "7997": [156, 157], "69": [156, 157], "2964": [156, 157], "6503": 156, "3130": [156, 157], "54": [156, 157], "0832": [156, 157], "4983": 156, "1938": [156, 157], "53": [156, 157], "5372": 156, "4564": 156, "5139": 156, "9768": 156, "2670": 156, "4141": 156, "7249": 156, "0062": [156, 157], "2278": 156, "0682": 156, "2330": [156, 157], "6278": 156, "8174": 156, "3112": 156, "0788": [156, 157], "2393": 156, "4796": [156, 157], "3993": 156, "4364": 156, "8836": 156, "5459": [156, 157], "7637": 156, "8384": [156, 157], "8903": 156, "1258": [156, 157], "3455": 156, "1752": 156, "2751": 156, "8615": 156, "9276": 156, "0860": 156, "2359": 156, "4396": [156, 157], "1623": 156, "4267": [156, 157], "66": [156, 157], "0461": [156, 157], "6138": 156, "3699": 156, "2509": [156, 157], "2405": 156, "4282": [156, 157], "3975": 156, "7254": 156, "4625": 156, "9990": 156, "0346": 156, "9256": 156, "0958": 156, "6680": 156, "2653": 156, "1502": 156, "1005": 156, "3303": 156, "3627": [156, 157], "1020": 156, "3492": 156, "1300": 156, "multipol": [156, 157, 162, 164, 168, 174, 178, 186], "nuclei": [156, 157], "0204347161": 156, "medium": [156, 157, 161, 162, 164, 168, 174, 184, 186], "vxc": [156, 157, 162, 164, 168, 174, 186], "xc_hyb_gga_xc_pbeh": [156, 157, 162, 164, 168, 174, 186], "cad": [156, 157], "1570486273": 156, "219689889334": 156, "etot": [156, 157], "1929958671": 156, "128777833988": 156, "0359472398464": 156, "209483865": 156, "0793411431108": 156, "016487997892": 156, "2401676261": 156, "0296047735871": 156, "03068376106": 156, "24006075": 156, "0311802824608": 156, "000106876037684": 156, "2424135955": 156, "000315586011692": 156, "00235284545867": 156, "2424138448": 156, "08700287185e": 156, "49285434961e": 156, "242413845": 156, "08550543543e": 156, "6223290206e": 156, "2424138454": 156, "00317801411e": 156, "09798417422e": 156, "2424138455": 156, "2597138846e": 156, "22373239214e": 156, "31693235194e": 156, "55084842138e": 156, "55084842e": 156, "31693235e": 156, "exc": [156, 157], "18435611699": 156, "ex": [156, 157], "63928269767": 156, "orbit": [156, 157, 159, 162, 164, 168, 169, 174, 186], "1489317519": 156, "7132904411": 156, "4030713273": 156, "4023963806": 156, "4011120794": 156, "1603096275": 156, "2042082497": 156, "2067242788": 156, "2073711844": 156, "7230331626": 156, "7243405880": 156, "7264635791": 156, "0550127626": 156, "0860845419": 156, "0887857975": 156, "0898327458": 156, "7110608067": 156, "00699744426792": 156, "00987002179614": 156, "00920995433495": 156, "took": [156, 157], "828550574": 156, "38": [156, 157], "1380": 156, "00536304568e": 156, "0009102654542": 156, "0006100905345": 156, "0003001749197": 156, "24241385": 156, "dmat": 156, "1635648179": 156, "maxdmat": 156, "034289803": 156, "24211367": 156, "03364074275": 156, "0023": [156, 157], "0026": [156, 157], "0071": [156, 157], "0017": [156, 157], "0006": [156, 157], "0018": [156, 157], "0015": [156, 157], "0009": [156, 157], "0014": [156, 157], "0004": [156, 157], "0025": [156, 157], "0030": [156, 157], "0028": [156, 157], "0027": [156, 157], "0048": 156, "0011": [156, 157], "0054": 156, "0020": [156, 157], "0013": [156, 157], "0001": [156, 157], "0010": [156, 157], "0031": 156, "0012": [156, 157], "0005": [156, 157], "0024": [156, 157], "0022": [156, 157], "0034": [156, 157], "0021": [156, 157], "0002": [156, 157], "0035": [156, 157], "0008": [156, 157], "0029": [156, 157], "0044": 156, "0040": [156, 157], "0051": [156, 157], "0019": [156, 157], "0007": [156, 157], "0016": [156, 157], "1612611508": 156, "219710694807": 156, "1972265256": 156, "128786956338": 156, "0359653748476": 156, "2137233083": 156, "0793434828998": 156, "0164967826907": 156, "2444216105": 156, "0296179574865": 156, "0306983021701": 156, "2443154623": 156, "0311898024755": 156, "000106148163248": 156, "2466692301": 156, "000313153880562": 156, "00235376778969": 156, "2466694754": 156, "08661333534e": 156, "45326248205e": 156, "2466694757": 156, "08473658726e": 156, "62858179667e": 156, "41": [156, 157], "2466694761": 156, "00633341091e": 156, "08789446738e": 156, "27826933645e": 156, "25286464431e": 156, "32054386836e": 156, "47268872045e": 156, "47268872e": 156, "32054387e": 156, "18438664646": 156, "63929070408": 156, "1492575683": 156, "7136670548": 156, "4033850264": 156, "4027679149": 156, "4015036443": 156, "1600847790": 156, "2040535999": 156, "2064983174": 156, "2070188591": 156, "7225963231": 156, "7238947956": 156, "7260292798": 156, "0546673718": 156, "0858849381": 156, "0885046099": 156, "0894811770": 156, "7107222299": 156, "00685376198585": 156, "0092344596333": 156, "00815833189802": 156, "838769619": 156, "22550455137e": 156, "0006099814217": 156, "0003002840325": 156, "checkpoint_iter_2": 156, "004255630639": 156, "662261105e": 156, "0005641721303": 156, "091127552e": 156, "24636919": 156, "0041": [156, 157], "1612759261": 156, "219710748579": 156, "197241349": 156, "128786978886": 156, "0359654229422": 156, "2137381549": 156, "079343488077": 156, "0164968058627": 156, "44": [156, 157], "2444364958": 156, "0296179019705": 156, "030698340932": 156, "2443303494": 156, "0311897389336": 156, "000106146392682": 156, "2466841197": 156, "000313148403282": 156, "00235377025965": 156, "246684365": 156, "08661170739e": 156, "45316677194e": 156, "2466843652": 156, "08473725022e": 156, "62836863385e": 156, "2466843657": 156, "00657689421e": 156, "08839184729e": 156, "27926712885e": 156, "24931193063e": 156, "3204707468e": 156, "43716158366e": 156, "43716158e": 156, "32047075e": 156, "18438673299": 156, "6392907273": 156, "1492587942": 156, "7136684224": 156, "4033854200": 156, "4027695136": 156, "4015055683": 156, "1600840534": 156, "2040549413": 156, "2064972623": 156, "2070151279": 156, "7225954352": 156, "7238934025": 156, "7260270156": 156, "0546664564": 156, "0858859499": 156, "0885031086": 156, "0894779289": 156, "7107209314": 156, "00684943426421": 156, "00921442548664": 156, "00812527464213": 156, "860175141": 156, "45": [156, 157], "83589513054e": 156, "0006099814189": 156, "0003002840353": 156, "checkpoint_iter_3": 156, "488956951e": 156, "039532386e": 156, "056655172e": 156, "832850081e": 156, "24638408": 156, "threshold": [156, 157, 162, 164, 168, 174, 186], "093148125e": 156, "867107131e": 156, "46": [156, 157], "47": [156, 157], "0306837610599": 156, "000106876037712": 156, "000315586011649": 156, "08700287238e": 156, "49285463383e": 156, "08550543535e": 156, "62211585778e": 156, "00317800255e": 156, "09841049986e": 156, "25971382516e": 156, "22160076394e": 156, "31692646155e": 156, "54374299402e": 156, "54374299e": 156, "31692646e": 156, "00699744426794": 156, "829186985": 156, "rpa": [156, 157, 164, 168, 174, 186], "occ": [156, 157], "virt": [156, 157], "120x120": 156, "hqp": [156, 157], "offdiagon": [156, 157], "qp_sc_limit": [156, 157, 164, 168, 174, 186], "ppm": [156, 157, 164, 168, 174, 186], "eta": [156, 157, 164, 168, 174, 186], "qp": [156, 157, 164, 168, 174, 186], "auxbasi": [156, 157, 187, 192], "mmn_beta": [156, 157], "exchang": [156, 157, 159, 162, 164, 168, 174, 186], "scissor": [156, 157], "perturb": [156, 157, 164, 168, 169, 174, 186], "quasiparticl": [156, 157, 164, 168, 174, 186], "deltahlgap": [156, 157], "215366": 156, "1489": 156, "7031": 156, "6689": 156, "5631": 156, "gwa": [156, 157], "5516": 156, "7133": 156, "4404": [156, 157], "6606": 156, "1083": [156, 157], "8252": 156, "4031": 156, "3961": 156, "5289": 156, "0325": 156, "5033": 156, "4024": 156, "3967": 156, "5298": 156, "0328": 156, "5026": 156, "homo": [156, 157, 162, 164, 168, 174, 186], "4011": 156, "5297": 156, "0327": [156, 157], "5013": 156, "lumo": [156, 157, 162, 174], "1603": [156, 157], "2414": 156, "0247": 156, "2755": 156, "2042": [156, 157], "2616": 156, "1100": 156, "0238": [156, 157], "3320": 156, "2067": [156, 157], "2615": 156, "1099": 156, "3345": 156, "2074": 156, "2613": [156, 157], "1098": [156, 157], "3351": 156, "7230": 156, "3180": 156, "0635": 156, "8695": 156, "7243": 156, "3181": 156, "1079": 156, "0637": [156, 157], "8708": 156, "7265": 156, "3182": 156, "1076": 156, "0643": 156, "8727": 156, "0550": 156, "4047": [156, 157], "1334": 156, "0315": 156, "2948": 156, "0861": 156, "3954": [156, 157], "1270": 156, "1727": [156, 157], "1818": 156, "0888": [156, 157], "3952": 156, "1725": 156, "1844": 156, "0898": 156, "3955": 156, "1272": [156, 157], "1729": [156, 157], "1853": [156, 157], "7111": 156, "3559": 156, "1045": [156, 157], "0295": 156, "9329": 156, "pqp": [156, 157], "551641": 156, "dqp": [156, 157], "551825": 156, "825202": 156, "825580": 156, "503333": 156, "503551": 156, "502605": 156, "502816": 156, "501296": 156, "501526": 156, "275492": 156, "267593": 156, "331983": 156, "330537": 156, "334470": 156, "332640": 156, "335068": 156, "333439": 156, "869488": 156, "867410": 156, "870810": 156, "868845": 156, "872736": 156, "870820": 156, "294774": 156, "185129": 156, "181776": 156, "188054": 156, "184423": 156, "189876": 156, "185290": 156, "289399": 156, "932946": 156, "946737": 156, "208553637": 156, "davidson": [156, 157, 159, 164, 168, 174, 186], "dpr": [156, 157, 164, 168, 174, 186], "31e": 156, "50e": 156, "18e": 156, "04": [156, 157], "36e": 156, "ran": [156, 157], "012196872sec": 156, "omega": [156, 157, 164, 168, 174, 186], "665683099747": 156, "lamdba": [156, 157], "106": [156, 157], "0868": [156, 157], "k_d": [156, 157], "4212": 156, "774993919837": 156, "105": [156, 157], "0191": 156, "2441": 156, "809072655180": 156, "3312": [156, 157], "5221": 156, "826313083826": 156, "85": [156, 157], "2631": 156, "4368": 156, "748833475295": 156, "2967": 156, "5479": 156, "797778403065": 156, "89": [156, 157], "87": [156, 157], "3234": 156, "5257": 156, "888802782730": 156, "3631": 156, "4743": [156, 157], "201880421708": 156, "8286": 156, "6267": 156, "219654864025": 156, "8548": 156, "6351": 156, "350510850864": 156, "86": [156, 157], "8512": 156, "5007": 156, "27e": 156, "28e": 156, "49e": 156, "43e": 156, "013621892sec": 156, "885549497860": 156, "2565": 156, "k_x": [156, 157], "0501": [156, 157], "4211": [156, 157], "trdipol": [156, 157], "gaug": [156, 157], "5170": 156, "4953": 156, "3960": 156, "6694": 156, "2277": 156, "99": [156, 157], "922940673030": 156, "2950": [156, 157], "0609": [156, 157], "4329": [156, 157], "6283": [156, 157], "4921": 156, "6942": 156, "2368": 156, "951056700174": 156, "88": [156, 157], "3243": [156, 157], "1321": [156, 157], "5054": 156, "6421": [156, 157], "2429": 156, "5842": 156, "8127": 156, "2778": [156, 157], "588375602346": 156, "7977": [156, 157], "2774": 156, "4867": 156, "1094": [156, 157], "0353": [156, 157], "0142": 156, "611884246654": 156, "8232": [156, 157], "2741": 156, "4854": 156, "0784": [156, 157], "0871": 156, "0137": 156, "0049": [156, 157], "625393269080": 156, "78": [156, 157], "8467": 156, "2585": 156, "4797": 156, "0126": 156, "0115": 156, "0046": 156, "968897773932": 156, "82": [156, 157], "7085": 156, "5725": 156, "0255": [156, 157], "0434": 156, "985587006341": 156, "75": [156, 157], "8504": 156, "7057": 156, "5705": [156, 157], "0094": [156, 157], "0298": 156, "0090": [156, 157], "009228355993": 156, "77": [156, 157], "1898": 156, "2410": 156, "4215": 156, "9436": 156, "9034": 156, "5293": 156, "9867": 156, "7792": 156, "024580356910": 156, "2167": 156, "3086": 156, "0479": 156, "9550": 156, "2603": 156, "0780": 156, "8158": 156, "029483315": 156, "tracker": [156, 157], "1616342707e": 156, "0001193903899": 156, "001029655844": 156, "73212931": 156, "5787798587": 156, "406590116": 156, "73109965": 156, "0058": [156, 157], "0061": [156, 157], "0056": [156, 157], "0047": 156, "0050": [156, 157], "0037": [156, 157], "0032": [156, 157], "0042": [156, 157], "0052": 156, "51": [156, 157], "14677432": 156, "219658442692": 156, "1826940559": 156, "128764565669": 156, "0359197359127": 156, "1991688244": 156, "079338018363": 156, "0164747684455": 156, "2298305277": 156, "0296198858708": 156, "030661703319": 156, "2297226299": 156, "0311999755746": 156, "000107897781838": 156, "232074057": 156, "00031900589407": 156, "00235142707848": 156, "2320743119": 156, "08042244329e": 156, "54917416953e": 156, "2320743122": 156, "08535260977e": 156, "55049315001e": 156, "2320743126": 156, "02455666817e": 156, "09215772379e": 156, "29597302983e": 156, "26565441355e": 156, "36678029234e": 156, "64321897703e": 156, "64321898e": 156, "36678029e": 156, "1843025672": 156, "63926814108": 156, "1480530314": 156, "7123317703": 156, "4027758119": 156, "4015734309": 156, "3994523933": 156, "1608149811": 156, "2036688761": 156, "2075639736": 156, "2096881079": 156, "7240276991": 156, "7252856337": 156, "7276691092": 156, "0556849017": 156, "0858931281": 156, "0898638092": 156, "0916778626": 156, "7119905785": 156, "011273463217": 156, "0290091967914": 156, "0123141534073": 156, "941055494": 156, "215441": 156, "1481": 156, "5507": 156, "7123": 156, "8242": 156, "4028": 156, "5287": 156, "5031": 156, "4016": 156, "5018": 156, "3995": 156, "3969": 156, "5299": 156, "0329": 156, "4996": 156, "1608": [156, 157], "2416": 156, "1017": 156, "0246": 156, "2761": [156, 157], "2037": 156, "1101": [156, 157], "3315": 156, "2076": 156, "3352": 156, "2097": 156, "3373": [156, 157], "7240": 156, "1082": 156, "8705": 156, "7253": 156, "0638": [156, 157], "8717": 156, "7277": [156, 157], "3178": 156, "1074": [156, 157], "8738": 156, "0557": [156, 157], "0321": [156, 157], "2949": 156, "0859": 156, "1273": 156, "1735": 156, "1811": 156, "0899": 156, "1271": [156, 157], "0917": 156, "3949": [156, 157], "1269": 156, "1867": [156, 157], "7120": 156, "0297": [156, 157], "9337": 156, "550701": 156, "550886": 156, "824221": 156, "824634": 156, "503053": 156, "503306": 156, "501779": 156, "501990": 156, "499602": 156, "499804": 156, "276106": 156, "268028": 156, "331451": 156, "329756": 156, "335236": 156, "333703": 156, "337337": 156, "335799": 156, "870527": 156, "868730": 156, "871700": 156, "869748": 156, "873819": 156, "871707": 156, "294860": 156, "184216": 156, "181144": 156, "189017": 156, "185321": 156, "191196": 156, "186715": 156, "289759": 156, "933716": 156, "947538": 156, "213739081": 156, "45e": 156, "75e": 156, "03e": 156, "016933436sec": 156, "619603174146": 156, "72": [156, 157], "8814": 156, "2618": 156, "767434969639": 156, "2379": 156, "807234539485": 156, "3276": 156, "5204": 156, "865605923801": 156, "5969": 156, "686164683382": 156, "2624": 156, "5762": [156, 157], "776237527110": 156, "3089": 156, "5327": 156, "920043439218": 156, "3804": 156, "4604": 156, "149913476379": 156, "7580": [156, 157], "6081": 156, "71": [156, 157], "219398627317": 156, "8423": [156, 157], "6229": 156, "358765186901": 156, "8525": 156, "4937": 156, "59": [156, 157], "29e": [156, 157], "013384886sec": 156, "853532391813": 156, "2270": 156, "3756": 156, "5199": 156, "4558": [156, 157], "3451": 156, "5971": 156, "2027": 156, "911334530854": 156, "2962": 156, "0487": 156, "4336": 156, "2448": [156, 157], "6230": 156, "4810": 156, "6795": 156, "2316": 156, "97": [156, 157], "958362243085": 156, "3442": 156, "1630": 156, "5489": 156, "6231": 156, "2707": 156, "6355": 156, "8653": 156, "2959": [156, 157], "564981273960": 156, "7464": 156, "3161": 156, "4976": 156, "1529": 156, "0502": 156, "0252": 156, "0265": 156, "0095": [156, 157], "603053905139": 156, "91": [156, 157], "7986": [156, 157], "2993": 156, "4949": [156, 157], "0385": 156, "1014": 156, "1684": [156, 157], "0401": [156, 157], "0144": [156, 157], "628354968692": 156, "8413": [156, 157], "2732": 156, "4861": 156, "0961": [156, 157], "0759": 156, "0150": [156, 157], "55": [156, 157], "982533297411": 156, "76": [156, 157], "8486": 156, "7042": 156, "5702": 156, "0429": 156, "0570": 156, "0722": 156, "0103": [156, 157], "0038": [156, 157], "000944926913": 156, "8816": 156, "6835": 156, "5641": [156, 157], "0296": 156, "0511": [156, 157], "001178636743": 156, "1757": 156, "2106": 156, "3851": 156, "9382": [156, 157], "8768": 156, "5418": 156, "9427": 156, "7616": 156, "029823152366": 156, "2244": [156, 157], "2960": 156, "4906": 156, "6285": 156, "1253": 156, "6377": 156, "0680": 156, "8121": 156, "033948774": 156, "17453665036e": 156, "0005315652092": 156, "001441830663": 156, "009162925927": 156, "03746356495": 156, "1802321855": 156, "0004121748193": 156, "72152455": 156, "0076": [156, 157], "0060": [156, 157], "0078": 156, "0033": [156, 157], "0039": 156, "0045": [156, 157], "0059": [156, 157], "0036": [156, 157], "1461104361": 156, "219657090107": 156, "1820291538": 156, "128764191557": 156, "0359187177227": 156, "1985034856": 156, "0793380177009": 156, "016474331752": 156, "2291644176": 156, "0296232169398": 156, "0306609320061": 156, "2290565164": 156, "0312032228138": 156, "000107901128771": 156, "2314078768": 156, "000319032567224": 156, "00235136040769": 156, "2314081318": 156, "0613447204e": 156, "54969236835e": 156, "2314081321": 156, "08375740427e": 156, "48576270678e": 156, "2314081325": 156, "25965789531e": 156, "98749477881e": 156, "88688261156e": 156, "91295884583e": 156, "37595908397e": 156, "87769807983e": 156, "87769808e": 156, "37595908e": 156, "18429843973": 156, "63926687355": 156, "1479923570": 156, "7122695728": 156, "4029279339": 156, "4014686032": 156, "3992210673": 156, "1607640934": 156, "2032679926": 156, "2078297288": 156, "2101333484": 156, "7240720775": 156, "7253178730": 156, "7277844186": 156, "0556488467": 156, "0855952542": 156, "0901107966": 156, "0920241228": 156, "7120593565": 156, "0150025182632": 156, "0336860379671": 156, "0134526153688": 156, "865338062": 156, "215481": 156, "1480": 156, "5506": 156, "4029": 156, "3959": 156, "5286": 156, "0324": [156, 157], "5032": 156, "4015": 156, "5017": 156, "3992": 156, "5300": 156, "4994": 156, "2417": 156, "2033": 156, "3310": 156, "2078": 156, "2612": 156, "1097": 156, "0239": 156, "3355": [156, 157], "2101": 156, "3378": [156, 157], "7241": 156, "3183": 156, "8706": 156, "3177": 156, "1073": 156, "8739": 156, "0556": 156, "0322": 156, "2947": [156, 157], "0856": 156, "3962": 156, "1274": 156, "1737": 156, "0901": [156, 157], "1730": 156, "1855": [156, 157], "0920": 156, "3947": [156, 157], "1268": 156, "1728": 156, "1871": 156, "7121": 156, "9338": 156, "550643": 156, "550828": 156, "824156": 156, "824587": 156, "503213": 156, "503479": 156, "501672": 156, "501881": 156, "499365": 156, "499561": 156, "276101": 156, "267953": 156, "331048": 156, "329235": 156, "335474": 156, "333995": 156, "337767": 156, "336306": 156, "870582": 156, "868856": 156, "871742": 156, "869836": 156, "873910": 156, "871704": 156, "294695": 156, "183588": 156, "180686": 156, "189258": 156, "185456": 156, "191534": 156, "187121": 156, "289775": 156, "933756": 156, "947586": 156, "209024416": 156, "71e": 156, "86e": 156, "014833007sec": 156, "603127102382": 156, "8275": 156, "766167613176": 156, "9570": [156, 157], "1909": 156, "816411199883": 156, "94": [156, 157], "4167": 156, "6003": 156, "874668606378": 156, "4735": 156, "5988": 156, "667861989886": 156, "2529": 156, "5851": 156, "763161924050": 156, "3021": 156, "5389": 156, "932456841192": 156, "3883": 156, "135966276687": 156, "7404": 156, "6044": [156, 157], "222665296471": 156, "8412": [156, 157], "6185": [156, 157], "366470176068": 156, "8589": [156, 157], "4924": 156, "33e": 156, "013138083sec": 156, "844365793551": 156, "2221": [156, 157], "9871": 156, "3648": 156, "5242": 156, "4325": 156, "3380": 156, "5761": 156, "1954": [156, 157], "98": [156, 157], "905496036628": 156, "2955": [156, 157], "0388": [156, 157], "4289": [156, 157], "2211": 156, "6235": 156, "4776": [156, 157], "6657": 156, "2268": 156, "962496962031": 156, "81": [156, 157], "3521": 156, "5648": [156, 157], "6219": 156, "2945": 156, "6416": 156, "8850": [156, 157], "3027": 156, "556199454884": 156, "7280": 156, "3296": 156, "0599": 156, "0313": [156, 157], "0311": 156, "0111": [156, 157], "601670280806": 156, "7896": 156, "3120": [156, 157], "0473": [156, 157], "1157": 156, "0538": 156, "0192": [156, 157], "633252657788": 156, "8438": 156, "2777": 156, "4882": 156, "1132": 156, "0127": [156, 157], "0205": 156, "0073": [156, 157], "987794406126": 156, "73": [156, 157], "8521": 156, "7062": [156, 157], "0528": [156, 157], "0773": 156, "0688": 156, "0135": [156, 157], "009516911839": 156, "8976": 156, "6730": 156, "5611": 156, "0278": 156, "0470": 156, "0334": 156, "000038454809": 156, "1718": 156, "1983": 156, "3700": 156, "9151": [156, 157], "8760": [156, 157], "5650": 156, "9241": 156, "7542": 156, "031040524095": 156, "2236": 156, "2792": [156, 157], "4717": 156, "4309": [156, 157], "0685": 156, "8476": 156, "0457": [156, 157], "8035": 156, "031612241": 156, "9430638793e": 156, "0006914774473": 156, "001601742901": 156, "0003293138318": 156, "01422268073": 156, "07846303153": 156, "000159912238": 156, "72103533": 156, "0084": [156, 157], "0087": [156, 157], "1458598207": 156, "219656742681": 156, "18177831": 156, "128764129509": 156, "0359184893321": 156, "1982525566": 156, "0793380371981": 156, "0164742465678": 156, "2289133259": 156, "0296216588801": 156, "0306607692471": 156, "2288054327": 156, "0312016728405": 156, "000107893193842": 156, "2311567742": 156, "000318998771106": 156, "00235134156118": 156, "2311570292": 156, "05176369651e": 156, "54942129629e": 156, "2311570294": 156, "08288602474e": 156, "45684361744e": 156, "2311570298": 156, "38123573225e": 156, "9359093762e": 156, "01558781866e": 156, "23341361966e": 156, "37148956097e": 156, "94164692605e": 156, "94164693e": 156, "37148956e": 156, "1842972773": 156, "63926650414": 156, "1479683078": 156, "7122457873": 156, "4029850496": 156, "4014087419": 156, "3991518757": 156, "1607447802": 156, "2031215119": 156, "2079954255": 156, "2102407617": 156, "7240940803": 156, "7253248672": 156, "7278273562": 156, "0556347026": 156, "0854841421": 156, "0902661920": 156, "0920981492": 156, "7120862101": 156, "0171961071928": 156, "0348517866199": 156, "0139232613618": 156, "837717259": 156, "215499": 156, "7122": 156, "8241": 156, "4014": 156, "5016": [156, 157], "3970": 156, "4993": 156, "1607": 156, "2031": 156, "2080": 156, "3356": 156, "2102": [156, 157], "3379": 156, "8718": 156, "0323": [156, 157], "2946": 156, "0855": 156, "3963": 156, "1739": 156, "1805": 156, "0903": [156, 157], "1856": 156, "0921": [156, 157], "1872": 156, "550618": 156, "550803": 156, "824131": 156, "824570": 156, "503274": 156, "503545": 156, "501610": 156, "501818": 156, "499294": 156, "499488": 156, "276102": 156, "267925": 156, "330897": 156, "329042": 156, "335624": 156, "334171": 156, "337875": 156, "336444": 156, "870604": 156, "868903": 156, "871759": 156, "869877": 156, "873942": 156, "871698": 156, "294628": 156, "183351": 156, "180481": 156, "189437": 156, "185570": 156, "191547": 156, "187236": 156, "289789": 156, "933779": 156, "947610": 156, "208578722": 156, "42e": 156, "66e": 156, "83e": 156, "012431074sec": 156, "596180714271": 156, "93": [156, 157], "8066": 156, "2105": 156, "766968309094": 156, "9498": 156, "1829": 156, "821827371795": 156, "4523": 156, "6305": 156, "875782489344": 156, "4654": 156, "5896": 156, "661363821583": 156, "2495": 156, "5881": 156, "756438943437": 156, "2986": 156, "5421": 156, "938198533378": 156, "96": [156, 157], "3920": 156, "4538": 156, "131910036863": 156, "7348": 156, "6029": 156, "224640554344": 156, "8414": 156, "6168": 156, "370760772512": 156, "4918": 156, "32e": 156, "01784525sec": 156, "841018751955": 156, "9816": [156, 157], "3617": 156, "5271": 156, "4204": [156, 157], "5689": 156, "1929": 156, "902573923801": 156, "0336": 156, "4258": 156, "2054": 156, "6244": 156, "4756": 156, "6583": 156, "2242": 156, "964478239546": 156, "3551": 156, "1809": 156, "5715": 156, "6221": [156, 157], "3073": 156, "6422": [156, 157], "8938": 156, "3058": 156, "553151723761": 156, "7212": 156, "3347": 156, "5027": 156, "1671": 156, "0651": 156, "0373": [156, 157], "0120": 156, "601354343641": 156, "7856": 156, "5023": [156, 157], "0476": 156, "1230": [156, 157], "2068": 156, "0602": [156, 157], "0215": 156, "635546274387": 156, "8459": 156, "2781": 156, "4884": 156, "1179": 156, "0200": [156, 157], "0217": 156, "989501459370": 156, "8533": 156, "7066": 156, "5704": 156, "0544": [156, 157], "0836": 156, "0645": 156, "0141": [156, 157], "012626209267": 156, "9031": 156, "6695": [156, 157], "5599": 156, "0235": [156, 157], "0453": 156, "0331": 156, "999483394098": 156, "1699": [156, 157], "1930": [156, 157], "3634": 156, "9040": 156, "8756": 156, "5764": 156, "9162": 156, "7511": 156, "031470675674": 156, "2784": 156, "4711": [156, 157], "4228": 156, "0702": 156, "8490": 156, "0448": 156, "8031": 156, "033946476": 156, "82320981151e": 156, "0007586913405": 156, "001668956795": 156, "checkpoint_iter_4": 156, "0001281011347": 156, "006202998419": 156, "03552164256": 156, "721389319e": 156, "72084001": 156, "0091": 156, "0055": [156, 157], "1457508062": 156, "219656634866": 156, "1816692356": 156, "128764122054": 156, "0359184293979": 156, "1981434648": 156, "0793380500478": 156, "016474229221": 156, "2288041953": 156, "0296202360613": 156, "0306607304652": 156, "2286963076": 156, "0312002643586": 156, "000107887676023": 156, "2310476427": 156, "0003189736559": 156, "00235133507852": 156, "2310478976": 156, "04716167637e": 156, "5491978306e": 156, "2310478978": 156, "08244856511e": 156, "4424195999e": 156, "2310478982": 156, "44413817762e": 156, "91104038044e": 156, "2310478983": 156, "06044482835e": 156, "38760139332e": 156, "36761153005e": 156, "97006863548e": 156, "97006864e": 156, "36761153e": 156, "18429688777": 156, "6392663765": 156, "1479575567": 156, "7122353480": 156, "4030088375": 156, "4013781356": 156, "3991267560": 156, "1607370632": 156, "2030612448": 156, "2080811868": 156, "2102718390": 156, "7241052732": 156, "7253266612": 156, "7278456000": 156, "0556289979": 156, "0854379896": 156, "0903483338": 156, "0921146081": 156, "7120980743": 156, "0183319173687": 156, "0351817247363": 156, "014130630526": 156, "936116233": 156, "215507": 156, "3991": [156, 157], "1018": 156, "3308": [156, 157], "2081": 156, "3357": 156, "2103": [156, 157], "8740": 156, "0854": 156, "1804": 156, "3953": [156, 157], "1857": [156, 157], "1873": 156, "550607": 156, "550793": 156, "824121": 156, "824562": 156, "503299": 156, "503573": 156, "501578": 156, "501785": 156, "499269": 156, "499461": 156, "276103": 156, "267915": 156, "330833": 156, "328960": 156, "335702": 156, "334262": 156, "337909": 156, "336490": 156, "870614": 156, "868923": 156, "871769": 156, "869897": 156, "873954": 156, "871694": 156, "294606": 156, "183252": 156, "180381": 156, "189536": 156, "185652": 156, "191529": 156, "187269": 156, "289803": 156, "933784": 156, "947615": 156, "21348539": 156, "62e": 156, "82e": 156, "012066869sec": 156, "593064717768": 156, "7976": 156, "2046": 156, "767679643090": 156, "9495": 156, "1819": [156, 157], "824595608931": 156, "4687": 156, "6441": 156, "875650160853": 156, "4582": [156, 157], "5826": 156, "658721174985": 156, "2481": [156, 157], "5894": 156, "753158477043": 156, "2968": [156, 157], "5437": 156, "940927567408": 156, "95": [156, 157], "3937": 156, "4528": [156, 157], "130538416836": 156, "7328": 156, "6022": 156, "225578813984": 156, "8416": 156, "6161": 156, "372864641927": 156, "8643": [156, 157], "4915": 156, "37e": 156, "012977482sec": 156, "839645778677": 156, "2209": [156, 157], "9794": 156, "3606": 156, "5288": 156, "4144": 156, "3387": 156, "5660": 156, "901164503550": 156, "2944": 156, "0310": [156, 157], "4241": [156, 157], "1972": 156, "6250": 156, "4744": 156, "6546": 156, "2229": 156, "965434297603": 156, "79": [156, 157], "3564": 156, "1836": 156, "5745": 156, "6223": 156, "3136": 156, "8979": 156, "3072": [156, 157], "551993469602": 156, "7184": 156, "3369": 156, "1689": 156, "0678": 156, "0409": [156, 157], "0348": [156, 157], "0124": [156, 157], "601240001630": 156, "7837": 156, "3209": 156, "5034": 156, "1265": 156, "2119": 156, "0631": 156, "0226": 156, "636602211575": 156, "8470": 156, "2780": 156, "1196": 156, "0241": 156, "0843": [156, 157], "0220": 156, "0079": [156, 157], "990202851423": 156, "8539": 156, "5703": 156, "0619": 156, "013857674056": 156, "9052": 156, "6681": 156, "5594": 156, "0207": 156, "0445": [156, 157], "0319": 156, "999217943456": 156, "1691": 156, "1906": 156, "3604": 156, "8987": [156, 157], "8751": 156, "5822": 156, "9125": 156, "7497": 156, "031660197432": 156, "2247": 156, "2789": 156, "4719": 156, "4300": 156, "8389": 156, "0455": 156, "8034": 156, "028764303": 156, "79197056171e": 156, "0007888332959": 156, "00169909875": 156, "checkpoint_iter_5": 156, "867575397e": 156, "002859480376": 156, "01648145294": 156, "014195544e": 156, "72075119": 156, "0088": [156, 157], "0093": [156, 157], "0043": [156, 157], "1456999885": 156, "219656595376": 156, "1816183995": 156, "128764123013": 156, "0359184109961": 156, "1980926253": 156, "0793380568513": 156, "0164742257879": 156, "2287533453": 156, "0296194045295": 156, "0306607200513": 156, "2286454607": 156, "031199442009": 156, "000107884684695": 156, "2309967932": 156, "0003189597436": 156, "00235133250542": 156, "2309970481": 156, "04495632636e": 156, "54907241981e": 156, "2309970483": 156, "08223442244e": 156, "4348878469e": 156, "2309970487": 156, "47373807312e": 156, "90059540223e": 156, "07910947827e": 156, "46647163699e": 156, "2309970488": 156, "36524913047e": 156, "36524913e": 156, "18429673679": 156, "63926632589": 156, "1479524769": 156, "7122304568": 156, "4030193371": 156, "4013630358": 156, "3991163106": 156, "1607338165": 156, "2030346598": 156, "2081233684": 156, "2102827120": 156, "7241108733": 156, "7253273045": 156, "7278539174": 156, "0556266224": 156, "0854175687": 156, "0903893072": 156, "0921185208": 156, "7121036372": 156, "0188937217358": 156, "035289848783": 156, "0142242586416": 156, "041735976": 156, "215511": 156, "2418": 156, "2030": [156, 157], "7279": 156, "1740": 156, "1803": [156, 157], "0904": [156, 157], "3946": [156, 157], "1726": 156, "550602": 156, "550788": 156, "824116": 156, "824559": 156, "503310": 156, "503585": 156, "501562": 156, "501769": 156, "499258": 156, "499450": 156, "267908": 156, "330806": 156, "328924": 156, "335740": 156, "334306": 156, "337922": 156, "336512": 156, "870620": 156, "868935": 156, "871773": 156, "869907": 156, "873960": 156, "871692": 156, "294587": 156, "183209": 156, "180337": 156, "189579": 156, "185687": 156, "191528": 156, "187296": 156, "933786": 156, "947617": 156, "300354447": 156, "41e": 156, "61e": 156, "81e": [156, 157], "011463662sec": 156, "591622701922": 156, "7934": 156, "768083701890": 156, "9500": 156, "1820": 156, "825946546411": 156, "4766": 156, "6506": 156, "875435214414": 156, "4540": 156, "5785": 156, "657554351481": 156, "2474": [156, 157], "5899": 156, "751582530029": 156, "5444": 156, "942229649741": 156, "130018412426": 156, "7319": 156, "6019": 156, "226017803698": 156, "8417": 156, "6157": [156, 157], "373871220743": 156, "8652": [156, 157], "4914": 156, "38e": [156, 157], "016156128sec": 156, "839021873090": 156, "9784": 156, "3602": 156, "5296": 156, "4114": 156, "3392": 156, "5647": [156, 157], "1915": 156, "900473161880": 156, "2941": 156, "4233": [156, 157], "6254": 156, "4737": 156, "6528": [156, 157], "2223": [156, 157], "965874301220": 156, "3569": 156, "1849": 156, "5759": 156, "6224": 156, "3166": 156, "8999": 156, "3079": 156, "551521590708": 156, "7172": 156, "5036": 156, "1697": 156, "0691": 156, "0427": 156, "0354": [156, 157], "601199370556": 156, "7829": 156, "3222": [156, 157], "5039": 156, "0465": [156, 157], "1282": 156, "2142": 156, "0231": 156, "637094842540": 156, "2779": 156, "1202": [156, 157], "0262": 156, "0221": 156, "990522848015": 156, "8541": 156, "0542": [156, 157], "0870": [156, 157], "0606": 156, "014389990471": 156, "9061": 156, "6675": 156, "5592": 156, "0442": [156, 157], "0312": [156, 157], "999102976036": 156, "1687": 156, "1895": 156, "3590": [156, 157], "8962": 156, "8748": 156, "9108": 156, "7490": [156, 157], "031749344903": 156, "2249": 156, "2793": 156, "4725": 156, "4357": [156, 157], "0789": 156, "8320": 156, "8037": 156, "0353525": 156, "09466171212e": 156, "0008027741751": 156, "001713039629": 156, "checkpoint_iter_6": 156, "792139743e": 156, "001340916579": 156, "007730807227": 156, "394087916e": 156, "72070933": 156, "0089": [156, 157], "0063": [156, 157], "1456786595": 156, "219656579317": 156, "1815970641": 156, "128764124506": 156, "0359184046258": 156, "1980712894": 156, "079338060238": 156, "0164742252933": 156, "2287320064": 156, "0296189713791": 156, "0306607169967": 156, "2286241232": 156, "0311990138352": 156, "00010788317428": 156, "2309754546": 156, "000318952654857": 156, "00235133140108": 156, "2309757095": 156, "04390221219e": 156, "54900768937e": 156, "2309757098": 156, "0821310166e": 156, "43240094733e": 156, "2309757102": 156, "48776078767e": 156, "89405840906e": 156, "08746734942e": 156, "49418280368e": 156, "36400906731e": 156, "99138491755e": 156, "99138492e": 156, "36400907e": 156, "18429667271": 156, "63926630408": 156, "1479503288": 156, "7122284079": 156, "4030244075": 156, "4013560033": 156, "3991119309": 156, "1607321101": 156, "2030222144": 156, "2081434572": 156, "2102867786": 156, "7241133284": 156, "7253272928": 156, "7278575504": 156, "0556253123": 156, "0854079409": 156, "0904089753": 156, "0921192259": 156, "7121060048": 156, "0191664306319": 156, "0353304094202": 156, "014266790291": 156, "820389783": 156, "215513": 156, "3358": 156, "550600": 156, "550785": 156, "824114": 156, "824558": 156, "503315": 156, "503591": 156, "501555": 156, "501762": 156, "499254": 156, "499445": 156, "267907": 156, "330792": 156, "328908": 156, "335759": 156, "334326": 156, "337927": 156, "336519": 156, "870622": 156, "868939": 156, "869909": 156, "873963": 156, "871691": 156, "294586": 156, "183189": 156, "180318": 156, "189595": 156, "185697": 156, "191519": 156, "187298": 156, "289809": 156, "933787": 156, "947618": 156, "208308146": 156, "60e": 156, "012192273sec": 156, "590948138085": 156, "7914": 156, "768297558566": 156, "9504": 156, "1822": 156, "826607125346": 156, "4804": [156, 157], "6538": 156, "875302504756": 156, "4517": [156, 157], "657025233240": 156, "2472": 156, "5901": 156, "750832863130": 156, "2956": 156, "5448": [156, 157], "942847602718": 156, "3950": 156, "4521": 156, "129792949683": 156, "7316": [156, 157], "6018": 156, "226230404708": 156, "8418": [156, 157], "6155": 156, "374359431946": 156, "8657": 156, "4913": [156, 157], "012953283sec": 156, "838742603869": 156, "9779": 156, "3600": 156, "4100": 156, "3395": 156, "5642": 156, "1913": 156, "900151419310": 156, "2940": [156, 157], "0291": [156, 157], "4230": 156, "1910": 156, "6256": [156, 157], "4733": [156, 157], "6519": 156, "2220": 156, "966090966324": 156, "3572": 156, "5766": [156, 157], "9008": 156, "3082": 156, "551305432774": 156, "7166": 156, "3384": [156, 157], "5037": [156, 157], "1701": 156, "0698": 156, "0436": 156, "0357": 156, "601181237015": 156, "7825": 156, "3228": 156, "5041": 156, "0462": 156, "1289": 156, "2153": 156, "0233": [156, 157], "637336086247": 156, "8479": 156, "1204": [156, 157], "0272": 156, "0826": [156, 157], "990679940380": 156, "8543": 156, "0541": 156, "0875": [156, 157], "014630558861": 156, "9065": 156, "6672": 156, "5591": 156, "0184": 156, "0440": [156, 157], "0307": 156, "999045045050": 156, "1685": [156, 157], "1889": 156, "3583": [156, 157], "8950": [156, 157], "8747": 156, "5864": 156, "9100": 156, "7487": 156, "031795871956": 156, "2251": 156, "2796": [156, 157], "4728": 156, "4390": 156, "0806": 156, "8282": [156, 157], "0464": 156, "8038": 156, "028821407": 156, "04896588904e": 156, "0008093249469": 156, "001719590401": 156, "checkpoint_iter_7": 156, "10755947e": 156, "0006341409491": 156, "003653548681": 156, "550771842e": 156, "72069171": 156, "1456674358": 156, "219656572574": 156, "1815858382": 156, "128764125572": 156, "0359184023832": 156, "1980600637": 156, "0793380619141": 156, "0164742254361": 156, "2287207798": 156, "0296187555716": 156, "0306607161757": 156, "2286128974": 156, "0311988005347": 156, "000107882427159": 156, "2309642283": 156, "000318949140014": 156, "00235133091563": 156, "2309644832": 156, "0433994927e": 156, "54897599916e": 156, "2309644835": 156, "08208146394e": 156, "43041142767e": 156, "2309644838": 156, "4944197206e": 156, "89000831547e": 156, "2309644839": 156, "09133186374e": 156, "52757831226e": 156, "363350553e": 156, "00559577227e": 156, "00559577e": 156, "36335055e": 156, "18429664439": 156, "63926629433": 156, "1479491943": 156, "7122273235": 156, "4030266702": 156, "4013525153": 156, "3991098050": 156, "1607314335": 156, "2030165024": 156, "2081532088": 156, "2102886357": 156, "7241146280": 156, "7253273949": 156, "7278593626": 156, "0556248203": 156, "0854035493": 156, "0904185659": 156, "0921194594": 156, "7121072410": 156, "0192977061247": 156, "0353471737007": 156, "0142862509553": 156, "86663157": 156, "1479": 156, "2082": 156, "550599": 156, "550784": 156, "824113": 156, "824557": 156, "503318": 156, "503594": 156, "501552": 156, "501758": 156, "499251": 156, "499443": 156, "267905": 156, "330786": 156, "328899": 156, "335767": 156, "334337": 156, "337929": 156, "336522": 156, "870623": 156, "868941": 156, "871774": 156, "869911": 156, "873964": 156, "294578": 156, "183177": 156, "180304": 156, "189608": 156, "185714": 156, "191516": 156, "289807": 156, "933788": 156, "947619": 156, "20478846": 156, "59e": 156, "011879866sec": 156, "590627550521": 156, "7905": 156, "768399831501": 156, "9506": 156, "826923914523": 156, "4823": 156, "875230259540": 156, "4505": 156, "5753": 156, "656776293482": 156, "2470": 156, "5903": 156, "750474335853": 156, "2954": 156, "5449": 156, "943140574725": 156, "3951": 156, "4520": 156, "129689426818": 156, "7314": 156, "6017": 156, "226327654070": 156, "374586671074": 156, "8659": 156, "012837279sec": 156, "838611776691": 156, "9777": 156, "3599": 156, "5301": 156, "4093": 156, "3396": 156, "5639": 156, "1912": 156, "899998164264": 156, "0288": 156, "1901": 156, "6257": 156, "4731": [156, 157], "6515": 156, "2219": [156, 157], "966194038942": 156, "3573": 156, "1858": [156, 157], "5769": 156, "3187": 156, "9012": 156, "3084": 156, "551205121971": 156, "7164": 156, "3386": 156, "5038": 156, "1703": 156, "0701": [156, 157], "0359": 156, "0128": 156, "601169987715": 156, "7823": 156, "3231": [156, 157], "5042": 156, "0460": 156, "1293": 156, "2158": [156, 157], "0654": 156, "0234": [156, 157], "637446478204": 156, "8480": 156, "1206": 156, "0277": [156, 157], "0823": 156, "990749664800": 156, "5701": 156, "0540": 156, "0877": 156, "0596": [156, 157], "014741423125": 156, "9067": 156, "6671": 156, "0181": 156, "0439": [156, 157], "0305": 156, "999016575603": 156, "1887": 156, "3580": [156, 157], "8944": 156, "5871": [156, 157], "9096": [156, 157], "7485": 156, "031813694298": 156, "2797": 156, "4730": 156, "4406": [156, 157], "0815": [156, 157], "8264": 156, "0466": 156, "028323695": 156, "73665623672e": 156, "0008124374894": 156, "001722702944": 156, "checkpoint_iter_8": 156, "418497954e": 156, "0003010438459": 156, "00173324349": 156, "112542537e": 156, "72068217": 156, "145662034": 156, "219656569436": 156, "1815804354": 156, "128764126109": 156, "0359184013911": 156, "1980546609": 156, "0793380627148": 156, "0164742255418": 156, "2287153768": 156, "0296186506909": 156, "0306607158465": 156, "2286074947": 156, "0311986969051": 156, "000107882067404": 156, "2309588254": 156, "00031894744457": 156, "00235133068768": 156, "2309590803": 156, "04315894947e": 156, "54895923035e": 156, "2309590805": 156, "0820577015e": 156, "43034037339e": 156, "2309590809": 156, "49759931138e": 156, "88929777273e": 156, "09315459021e": 156, "52615722679e": 156, "230959081": 156, "36306772674e": 156, "36306773e": 156, "18429663115": 156, "63926628975": 156, "1479486478": 156, "7122268012": 156, "4030277351": 156, "4013508429": 156, "3991087981": 156, "1607311204": 156, "2030138024": 156, "2081578781": 156, "2102894921": 156, "7241152529": 156, "7253274426": 156, "7278602375": 156, "0556245950": 156, "0854014744": 156, "0904231683": 156, "0921195357": 156, "7121078357": 156, "0193606710084": 156, "0353547140009": 156, "0142953891773": 156, "825133649": 156, "215514": 156, "5015": 156, "550598": 156, "824112": 156, "501550": 156, "501757": 156, "499250": 156, "499442": 156, "267906": 156, "330783": 156, "328896": 156, "335772": 156, "334342": 156, "337930": 156, "336525": 156, "868942": 156, "869912": 156, "871690": 156, "294583": 156, "183176": 156, "189612": 156, "185716": 156, "187304": 156, "289811": 156, "208318909": 156, "011753164sec": 156, "590450210929": 156, "7900": 156, "1996": [156, 157], "768436915408": 156, "9507": 156, "1823": 156, "827074595569": 156, "4832": 156, "6561": [156, 157], "875195227655": 156, "4500": 156, "5748": [156, 157], "656657594869": 156, "750297371879": 156, "2953": 156, "5450": 156, "943259371057": 156, "129640172461": 156, "7313": 156, "226372414743": 156, "6154": 156, "374676546668": 156, "8660": 156, "012803178sec": 156, "838549782372": 156, "9776": 156, "5302": 156, "4089": 156, "3397": 156, "5638": 156, "1911": [156, 157], "899924493520": 156, "2939": 156, "0287": 156, "4227": 156, "1896": 156, "6513": 156, "2218": 156, "966211980022": 156, "1860": 156, "5770": 156, "3190": 156, "9014": [156, 157], "551152045788": 156, "7162": 156, "1704": [156, 157], "0443": [156, 157], "601152862158": 156, "7822": 156, "3232": 156, "5043": 156, "1295": 156, "2160": 156, "0656": 156, "637499005977": 156, "8481": 156, "4883": 156, "0280": 156, "0821": 156, "990772476224": 156, "0878": 156, "0594": 156, "014770780725": 156, "6670": 156, "0179": 156, "0304": 156, "998982402875": 156, "1683": 156, "1886": [156, 157], "3578": 156, "8941": 156, "8746": 156, "5875": 156, "9094": 156, "7484": 156, "031811994956": 156, "4409": [156, 157], "0818": 156, "8258": [156, 157], "8039": 156, "028170994": 156, "81073266964e": 156, "0008138909845": 156, "001724156439": 156, "checkpoint_iter_9": 156, "124694281e": 156, "0001436156628": 156, "0008267815803": 156, "453495102e": 156, "7206776": 156, "1456604338": 156, "219656568785": 156, "1815788354": 156, "128764126716": 156, "035918401647": 156, "1980530614": 156, "0793380631784": 156, "0164742259409": 156, "2287137776": 156, "0296185989468": 156, "0306607162724": 156, "2286058958": 156, "0311986456688": 156, "000107881870179": 156, "2309572264": 156, "000318946537707": 156, "00235133061724": 156, "2309574813": 156, "04304566734e": 156, "54895134333e": 156, "2309574815": 156, "08204647961e": 156, "42955877638e": 156, "2309574819": 156, "49909563068e": 156, "88872933854e": 156, "230957482": 156, "09400770454e": 156, "52686776953e": 156, "36294665907e": 156, "06954461848e": 156, "06954462e": 156, "36294666e": 156, "18429662622": 156, "63926628795": 156, "1479484809": 156, "7122266479": 156, "4030283267": 156, "4013501404": 156, "3991084240": 156, "1607308880": 156, "2030124479": 156, "2081600197": 156, "2102897719": 156, "7241154627": 156, "7253273670": 156, "7278605472": 156, "0556244001": 156, "0854004157": 156, "0904252837": 156, "0921194365": 156, "7121080246": 156, "0193908901714": 156, "0353579235205": 156, "0142991897414": 156, "991448351": 156, "503595": 156, "501549": 156, "501756": 156, "499441": 156, "330782": 156, "328894": 156, "335774": 156, "334344": 156, "337931": 156, "336526": 156, "868943": 156, "871775": 156, "869913": 156, "873965": 156, "294581": 156, "183170": 156, "180297": 156, "189613": 156, "185717": 156, "187307": 156, "203542636": 156, "011932466sec": 156, "590378251002": 156, "7898": 156, "768459600269": 156, "827147917115": 156, "4836": 156, "6565": [156, 157], "875176908406": 156, "4497": 156, "656602547567": 156, "2469": 156, "750216636576": 156, "5451": 156, "943325046028": 156, "4519": 156, "129617129981": 156, "226395150804": 156, "374727953325": 156, "016785134sec": 156, "838520845897": 156, "9775": 156, "5303": 156, "4088": [156, 157], "5637": 156, "899890198139": 156, "0286": 156, "4226": 156, "1894": 156, "6512": [156, 157], "966235210321": 156, "5771": 156, "3192": 156, "9015": 156, "3085": 156, "551129761586": 156, "3388": 156, "0703": 156, "0444": 156, "0360": 156, "601150360765": 156, "7821": 156, "3233": 156, "0459": [156, 157], "1296": 156, "2162": 156, "637524140370": 156, "0281": [156, 157], "0820": 156, "990787877179": 156, "8544": 156, "0879": 156, "0593": 156, "014795400448": 156, "0178": [156, 157], "998976143326": 156, "1885": 156, "8939": 156, "5876": 156, "9093": 156, "031815738035": 156, "4413": 156, "8254": 156, "0467": [156, 157], "032234849": 156, "35101934259e": 156, "0008146013497": 156, "001724866804": 156, "checkpoint_iter_10": 156, "355845545e": 156, "7544382e": 156, "0003882751718": 156, "103651362e": 156, "72067635": 156, "1456588366": 156, "219656567759": 156, "1815772378": 156, "1287641267": 156, "0359184011559": 156, "1980514636": 156, "0793380633235": 156, "0164742258369": 156, "2287121796": 156, "0296185737691": 156, "0306607159857": 156, "2286042978": 156, "0311986208618": 156, "00010788179894": 156, "2309556284": 156, "000318946181958": 156, "0023513305518": 156, "2309558832": 156, "0429905852e": 156, "54894743534e": 156, "2309558835": 156, "0820410435e": 156, "42906139647e": 156, "2309558839": 156, "49982298254e": 156, "88908460991e": 156, "09442029379e": 156, "53610482509e": 156, "36280934511e": 156, "92743607133e": 156, "92743607e": 156, "36280935e": 156, "18429662278": 156, "6392662868": 156, "1479483211": 156, "7122264930": 156, "4030285345": 156, "4013497202": 156, "3991081614": 156, "1607308508": 156, "2030118659": 156, "2081611298": 156, "2102899897": 156, "7241156443": 156, "7253274160": 156, "7278607800": 156, "0556243848": 156, "0853999782": 156, "0904263813": 156, "0921194728": 156, "7121081955": 156, "0194054623401": 156, "035359538859": 156, "0143011207828": 156, "861312264": 156, "4013": [156, 157], "4992": [156, 157], "550783": 156, "824556": 156, "503319": 156, "501755": 156, "330781": 156, "328895": 156, "335775": 156, "334345": 156, "870624": 156, "294580": 156, "183178": 156, "180307": 156, "189614": 156, "191513": 156, "187297": 156, "289810": 156, "208041398": 156, "011895666sec": 156, "590344971898": 156, "7897": 156, "768470634381": 156, "9508": 156, "1824": 156, "827182819547": 156, "4838": 156, "6567": 156, "875166718334": 156, "4496": 156, "5744": 156, "656575507219": 156, "750177897104": 156, "2952": [156, 157], "943357642800": 156, "129606648007": 156, "226405980500": 156, "374752757973": 156, "013792193sec": 156, "838506640191": 156, "4087": 156, "899873480357": 156, "1892": [156, 157], "966246528094": 156, "1861": 156, "9016": [156, 157], "551119373005": 156, "7161": 156, "601149540692": 156, "0657": 156, "637535725429": 156, "8482": 156, "1207": 156, "990795226242": 156, "014806800724": 156, "9069": 156, "5590": 156, "0177": [156, 157], "0303": 156, "998973119254": 156, "3577": 156, "5877": [156, 157], "031817507850": 156, "4415": 156, "035082989": 156, "15274917406e": 156, "0008149399292": 156, "001725205383": 156, "checkpoint_iter_11": 156, "075990582e": 156, "268857244e": 156, "0001881162359": 156, "385795552e": 156, "72067494": 156, "1456579855": 156, "219656567285": 156, "1815763865": 156, "128764126699": 156, "0359184009341": 156, "1980506123": 156, "0793380633948": 156, "0164742257932": 156, "2287113281": 156, "02961856188": 156, "0306607158591": 156, "2286034464": 156, "0311986091432": 156, "000107881764436": 156, "2309547769": 156, "000318946011578": 156, "00235133052115": 156, "2309550318": 156, "04296438159e": 156, "54894516161e": 156, "230955032": 156, "08203845971e": 156, "43062459049e": 156, "2309550324": 156, "5001689269e": 156, "88801879581e": 156, "2309550325": 156, "0946176382e": 156, "53397319689e": 156, "36283465812e": 156, "0340174817e": 156, "03401748e": 156, "36283466e": 156, "18429662116": 156, "63926628625": 156, "1479482359": 156, "7122264101": 156, "4030286246": 156, "4013495108": 156, "3991080271": 156, "1607308421": 156, "2030115977": 156, "2081616669": 156, "2102901036": 156, "7241157402": 156, "7253274491": 156, "7278608988": 156, "0556243864": 156, "0853997788": 156, "0904269123": 156, "0921195005": 156, "7121082860": 156, "0194123783367": 156, "0353603058229": 156, "0143020631976": 156, "845905113": 156, "501548": 156, "180306": 156, "185718": 156, "289817": 156, "212968826": 156, "011816046sec": 156, "590329093675": 156, "768476464370": 156, "827199979107": 156, "4839": 156, "875163050680": 156, "4495": 156, "656562725969": 156, "750159183097": 156, "943372794006": 156, "129601334527": 156, "226411027886": 156, "374764553030": 156, "8661": 156, "013074561sec": 156, "838499953470": 156, "899865540830": 156, "2217": [156, 157], "966251916705": 156, "5772": 156, "3193": [156, 157], "551114195996": 156, "601148896628": 156, "637541448206": 156, "0282": 156, "990798793286": 156, "014812454504": 156, "998971734874": 156, "5878": 156, "031818467738": 156, "2798": 156, "4416": 156, "8251": 156, "028542952": 156, "59639219832e": 156, "0008150807097": 156, "001725346164": 156, "checkpoint_iter_12": 156, "057400839e": 156, "562126844e": 156, "998903961e": 156, "407804554e": 156, "72067419": 156, "32": [156, 157], "33": [156, 157], "1456570578": 156, "219656567344": 156, "1815754588": 156, "128764126813": 156, "0359184010677": 156, "1980496847": 156, "0793380634538": 156, "016474225885": 156, "2287104007": 156, "0296185567801": 156, "0306607159878": 156, "228602519": 156, "0311986040824": 156, "000107881740661": 156, "2309538495": 156, "000318945907453": 156, "00235133051972": 156, "2309541044": 156, "04295313161e": 156, "54894395368e": 156, "2309541046": 156, "08203733873e": 156, "42998510203e": 156, "230954105": 156, "50031741603e": 156, "88894250136e": 156, "2309541051": 156, "0947009518e": 156, "53184156868e": 156, "36282044818e": 156, "01980662698e": 156, "01980663e": 156, "36282045e": 156, "18429662085": 156, "63926628612": 156, "1479481419": 156, "7122263177": 156, "4030286045": 156, "4013493633": 156, "3991079148": 156, "1607308976": 156, "2030115427": 156, "2081619593": 156, "2102902053": 156, "7241158353": 156, "7253275190": 156, "7278610082": 156, "0556244449": 156, "0853997527": 156, "0904272018": 156, "0921195649": 156, "7121083820": 156, "0194153826546": 156, "0353605995109": 156, "0143024467086": 156, "920848809": 156, "334346": 156, "180305": 156, "933789": 156, "210254792": 156, "011945348sec": 156, "590322009246": 156, "768478789870": 156, "827207326969": 156, "6568": 156, "875161108517": 156, "5743": 156, "656557401560": 156, "750151204386": 156, "943379288664": 156, "129599168816": 156, "226413303831": 156, "374769677448": 156, "013021861sec": 156, "838497169351": 156, "4086": 156, "899862166586": 156, "6511": 156, "966254216114": 156, "3574": [156, 157], "551112061046": 156, "0704": [156, 157], "601148654678": 156, "637543965233": 156, "990800317417": 156, "014814843202": 156, "998971128831": 156, "031818856019": 156, "8250": [156, 157], "028602153": 156, "32052617864e": 156, "0008151697285": 156, "001725435183": 156, "checkpoint_iter_13": 156, "250861825e": 156, "674984032e": 156, "834895772e": 156, "901880538e": 156, "72067327": 156, "pointless": 156, "mayb": [156, 159], "turn": 156, "orbfil": [156, 161, 162, 163, 164, 168, 170, 171, 174, 184, 186, 188], "visualis": [156, 170], "gencub": [156, 160, 187, 191, 199, 203], "thiophen": 157, "newfil": 157, "md_segments_step_10000": 157, "qm_segments_n_step_10000": 157, "mp_segments_e_step_10000": 157, "mp_segments_h_step_10000": 157, "segmentpair": [157, 181], "segmenttyp": [157, 181], "segmentnam": [157, 181], "contant": [157, 181], "90067": 157, "thiophene_0": 157, "77556e": 157, "78191e": 157, "frame_10000": 157, "job_0_thiophene_0": 157, "81713e": 157, "004971088488": 157, "0007676658977": 157, "005738754386": 157, "781907955e": 157, "job_1_thiophene_0": 157, "932571714e": 157, "003915405303": 157, "006268779815": 157, "01018418512": 157, "job_2_thiophene_0": 157, "093123816e": 157, "005431444746": 157, "004771992159": 157, "01020343691": 157, "775557562e": 157, "693090113e": 157, "job_3_thiophene_1": 157, "321625188e": 157, "003424359186": 157, "0005740411819": 157, "003998400368": 157, "2996": 157, "sectionfor": 157, "1x4": 157, "77704e": 157, "15934e": 157, "00257031": 157, "23994": 157, "6800": 157, "1553": 157, "2850": 157, "5678": 157, "7024": 157, "1605": 157, "2943": 157, "6057": 157, "thiophene_0_n2s1": 157, "77407e": 157, "245e": 157, "00254811": 157, "238125": 157, "6925": 157, "2259": 157, "5670": 157, "1975": 157, "7157": 157, "2336": 157, "thiophene_1_n2s1": 157, "90066": 157, "pregener": 157, "job_0_vacuum": 157, "2498": 157, "9987": 157, "3941": 157, "2905": 157, "2231": 157, "4238": 157, "1259": 157, "2255": 157, "4019": 157, "4292": 157, "3679": 157, "2542": 157, "2442": 157, "6483": 157, "4443": 157, "6423": 157, "3555": 157, "6517": 157, "3152": 157, "8421": 157, "6666": 157, "2851": 157, "9679": 157, "9674": 157, "5999": 157, "310": 157, "00446806": 157, "206": 157, "268375": 157, "sad": 157, "550": 157, "081600252": 157, "200026975238": 157, "145805792": 157, "125909450063": 157, "0642055404949": 157, "17882103": 157, "0831559035579": 157, "0330152381958": 157, "244109338": 157, "0176318536782": 157, "0652883080877": 157, "244947894": 157, "014988914191": 157, "000838555588189": 157, "247082976": 157, "00309252747751": 157, "00213508168383": 157, "246906584": 157, "00444659224068": 157, "000176391449713": 157, "247215354": 157, "000901969582545": 157, "000308769826688": 157, "247224135": 157, "66359412264e": 157, "78082414602e": 157, "247224137": 157, "44816655543e": 157, "14026840695e": 157, "09973587502e": 157, "85284693039e": 157, "247224138": 157, "57983853217e": 157, "75305103767e": 157, "53011637041e": 157, "38742359215e": 157, "91539336472e": 157, "09494701773e": 157, "09494702e": 157, "91539336e": 157, "7123112404": 157, "544596585": 157, "9735977642": 157, "2048959032": 157, "2047819158": 157, "1828118659": 157, "1816644485": 157, "9933053822": 157, "9030083048": 157, "8981617420": 157, "8931925346": 157, "9482760244": 157, "7734187741": 157, "7572291671": 157, "5827506766": 157, "5819901808": 157, "5419008974": 157, "4353372478": 157, "4115878773": 157, "4109429834": 157, "4101239222": 157, "3589152712": 157, "2677845431": 157, "2511381975": 157, "0050170212": 157, "0840478616": 157, "0856774887": 157, "1314841022": 157, "1459176016": 157, "1884497574": 157, "2152199950": 157, "2252530707": 157, "3000874565": 157, "3691990837": 157, "4542120483": 157, "4788882516": 157, "5311463630": 157, "5472159967": 157, "5658583862": 157, "6981865214": 157, "7435370928": 157, "7523827993": 157, "7585041826": 157, "7854640887": 157, "8181892159": 157, "8383578014": 157, "8576020000": 157, "0059623450": 157, "0224609391": 157, "0430809286": 157, "0768561902": 157, "0796706755": 157, "2717981111": 157, "3626083252": 157, "4091169570": 157, "4353854125": 157, "6255476375": 157, "8645718795": 157, "9753651815": 157, "198030594211": 157, "0453257610922": 157, "0833289023723": 157, "572070452": 157, "1540x1540": 157, "Not": 157, "166439": 157, "9736": 157, "8359": 157, "2740": 157, "1023": 157, "5140": 157, "2049": 157, "7037": 157, "6702": 157, "5149": 157, "2048": 157, "7036": 157, "6564": 157, "1828": 157, "7034": 157, "6382": 157, "5107": 157, "1817": 157, "7038": 157, "6706": 157, "6381": 157, "5103": 157, "9933": 157, "5790": 157, "5124": 157, "5079": 157, "4188": 157, "9030": 157, "5781": 157, "4099": 157, "1126": 157, "8982": 157, "2025": 157, "4117": 157, "1096": 157, "8932": 157, "5816": 157, "2056": 157, "4159": 157, "1013": 157, "9483": 157, "4799": 157, "7210": 157, "2337": 157, "9556": 157, "7734": 157, "4801": 157, "6934": 157, "1712": 157, "8156": 157, "7572": 157, "6888": 157, "8093": 157, "5828": 157, "4479": 157, "6053": 157, "0965": 157, "6437": 157, "5820": 157, "4492": 157, "6170": 157, "1075": 157, "5419": 157, "5767": 157, "0925": 157, "6028": 157, "4353": 157, "4383": 157, "5652": 157, "0650": 157, "4972": 157, "4116": 157, "3869": 157, "5025": 157, "0725": 157, "4546": 157, "4109": 157, "5521": 157, "0533": 157, "4692": 157, "4101": 157, "4483": 157, "5700": 157, "0642": 157, "4677": 157, "3589": 157, "5424": 157, "0525": 157, "4079": 157, "2678": 157, "3978": 157, "4669": 157, "0273": 157, "3095": 157, "2511": 157, "3917": 157, "4597": 157, "0212": 157, "2979": 157, "2492": 157, "0261": 157, "1247": 157, "0840": 157, "3546": 157, "1950": 157, "0394": 157, "0857": 157, "3855": 157, "0603": 157, "1315": 157, "2673": 157, "0446": 157, "2339": 157, "1459": 157, "3506": 157, "1843": 157, "0493": 157, "2630": 157, "1884": 157, "2667": 157, "1124": 157, "0523": 157, "2152": 157, "2795": 157, "1238": 157, "0564": 157, "3145": 157, "2253": 157, "2682": 157, "1138": 157, "0514": 157, "3283": 157, "3001": 157, "3268": 157, "1546": 157, "0499": 157, "4224": 157, "3692": 157, "1440": 157, "0610": 157, "4873": 157, "4542": 157, "1414": 157, "0671": 157, "5679": 157, "4789": 157, "3846": 157, "1682": 157, "0916": 157, "6037": 157, "5311": 157, "3405": 157, "1420": 157, "0719": 157, "6578": 157, "5472": 157, "1782": 157, "0900": 157, "6731": 157, "5659": 157, "1812": 157, "1135": 157, "6982": 157, "3651": 157, "1349": 157, "8014": 157, "7435": 157, "3430": 157, "1262": 157, "0995": 157, "8608": 157, "7524": 157, "3732": 157, "1224": 157, "8023": 157, "7585": 157, "1582": 157, "1494": 157, "8618": 157, "7855": 157, "3747": 157, "1214": 157, "2595": 157, "7793": 157, "8182": 157, "4317": 157, "1632": 157, "1328": 157, "9539": 157, "3738": 157, "1155": 157, "1595": 157, "9371": 157, "8576": 157, "3706": 157, "1131": 157, "2291": 157, "8860": 157, "3989": 157, "1294": 157, "0274": 157, "0225": 157, "1153": 157, "0431": 157, "4126": 157, "1364": 157, "1337": 157, "0769": 157, "4080": 157, "2171": 157, "0797": 157, "4072": 157, "1327": 157, "2137": 157, "1404": 157, "2718": 157, "3326": 157, "1089": 157, "4081": 157, "3626": 157, "3464": 157, "0950": 157, "0162": 157, "6302": 157, "4091": 157, "3317": 157, "0810": 157, "1793": 157, "4354": 157, "3729": 157, "1223": 157, "2214": 157, "4646": 157, "6255": 157, "3926": 157, "8879": 157, "8646": 157, "3876": 157, "1147": 157, "1406": 157, "9754": 157, "3803": 157, "1060": 157, "514041": 157, "514070": 157, "514945": 157, "515280": 157, "514929": 157, "515210": 157, "510681": 157, "510992": 157, "510350": 157, "510512": 157, "418801": 157, "419129": 157, "112596": 157, "112612": 157, "109560": 157, "109557": 157, "101341": 157, "101344": 157, "955636": 157, "959526": 157, "815632": 157, "814391": 157, "809301": 157, "810797": 157, "643711": 157, "646762": 157, "642346": 157, "644766": 157, "602778": 157, "606019": 157, "497202": 157, "498339": 157, "454594": 157, "473176": 157, "469160": 157, "468101": 157, "467652": 157, "458980": 157, "407862": 157, "409977": 157, "309525": 157, "319572": 157, "297912": 157, "312385": 157, "124682": 157, "121420": 157, "204237": 157, "189928": 157, "200921": 157, "199304": 157, "233888": 157, "231978": 157, "262967": 157, "260071": 157, "290455": 157, "284437": 157, "314517": 157, "309605": 157, "328254": 157, "324909": 157, "422416": 157, "420833": 157, "487304": 157, "480651": 157, "567875": 157, "560148": 157, "603673": 157, "594583": 157, "657810": 157, "657980": 157, "673116": 157, "669170": 157, "679953": 157, "677714": 157, "801363": 157, "790150": 157, "860807": 157, "798112": 157, "802343": 157, "798213": 157, "861752": 157, "848480": 157, "779331": 157, "858231": 157, "953892": 157, "907846": 157, "937130": 157, "951603": 157, "886015": 157, "956477": 157, "027377": 157, "021337": 157, "115294": 157, "082964": 157, "185546": 157, "136991": 157, "135029": 157, "151676": 157, "140427": 157, "188085": 157, "408053": 157, "409622": 157, "630212": 157, "465925": 157, "480430": 157, "486029": 157, "464575": 157, "649748": 157, "887856": 157, "948671": 157, "140569": 157, "151560": 157, "202959": 157, "219519": 157, "041890962": 157, "200": 157, "58e": 157, "05e": 157, "420": 157, "07e": 157, "479": 157, "76e": 157, "60851056sec": 157, "800521430792": 157, "326": 157, "4571": 157, "6566": 157, "694966966170": 157, "264": 157, "1025": 157, "4075": 157, "074096141469": 157, "204": 157, "0290": 157, "9549": 157, "651175902908": 157, "186": 157, "1721": 157, "5209": 157, "119113565350": 157, "174": 157, "8290": 157, "7099": 157, "253659280794": 157, "170": 157, "9059": 157, "692529905131": 157, "161": 157, "5810": 157, "8884": 157, "360415744465": 157, "148": 157, "8864": 157, "5260": 157, "709150954951": 157, "142": 157, "7033": 157, "9942": 157, "808130418322": 157, "140": 157, "2710": 157, "4628": 157, "861820701810": 157, "139": 157, "7347": 157, "8729": 157, "931777080494": 157, "138": 157, "83": 157, "9653": 157, "0335": 157, "155621715267": 157, "0620": 157, "9063": 157, "268229054691": 157, "133": 157, "9562": 157, "310912859117": 157, "3019": 157, "9910": 157, "928530519145": 157, "124": 157, "1160": 157, "1874": 157, "949243156791": 157, "2195": 157, "2702": 157, "372249697088": 157, "119": 157, "2877": 157, "741780841210": 157, "115": 157, "3684": 157, "6266": 157, "842252110402": 157, "114": 157, "5322": 157, "6899": 157, "842871536275": 157, "8598": 157, "0169": 157, "871821171512": 157, "8968": 157, "0250": 157, "941563572002": 157, "113": 157, "8090": 157, "8674": 157, "955429010707": 157, "2538": 157, "2984": 157, "145405777978": 157, "111": 157, "4633": 157, "3179": 157, "282093256350": 157, "109": 157, "7995": 157, "5174": 157, "453990337266": 157, "108": 157, "7352": 157, "466213322394": 157, "8876": 157, "4213": 157, "658865574140": 157, "0757": 157, "4168": 157, "691983352295": 157, "9088": 157, "2168": 157, "775134576847": 157, "5627": 157, "931979773920": 157, "4235": 157, "071742757957": 157, "102": 157, "1423": 157, "0706": 157, "197608808938": 157, "101": 157, "0738": 157, "8762": 157, "203319981637": 157, "7412": 157, "5378": 157, "569565764215": 157, "4324": 157, "8629": 157, "665145910552": 157, "8341": 157, "755890120138": 157, "3321": 157, "039484787730": 157, "6598": 157, "102947112630": 157, "193096834034": 157, "3897": 157, "416005950061": 157, "2822": 157, "496670493637": 157, "4551": 157, "9585": 157, "585237418377": 157, "5368": 157, "9516": 157, "746273585826": 157, "6014": 157, "8551": 157, "031498383430": 157, "7774": 157, "7459": 157, "073826273694": 157, "3421": 157, "133680723327": 157, "0086": 157, "8749": 157, "229822331260": 157, "8462": 157, "6164": 157, "352398675231": 157, "8058": 157, "626321544760": 157, "3931": 157, "7668": 157, "732968968493": 157, "5914": 157, "750761346687": 157, "7041": 157, "9533": 157, "797809421462": 157, "2423": 157, "4445": 157, "977989879891": 157, "033548768184": 157, "7466": 157, "7131": 157, "218372685490": 157, "1969": 157, "9785": 157, "285725753536": 157, "1425": 157, "501427404867": 157, "1254": 157, "6240": 157, "528998248809": 157, "1314": 157, "6024": 157, "663952593306": 157, "7980": 157, "1341": 157, "742997432177": 157, "7923": 157, "764371834032": 157, "8317": 157, "0673": 157, "895014330042": 157, "8397": 157, "9447": 157, "969211519633": 157, "6676": 157, "6984": 157, "213130126458": 157, "9353": 157, "7222": 157, "343398782912": 157, "5044": 157, "1610": 157, "371486940924": 157, "0796": 157, "7081": 157, "587978914075": 157, "1840": 157, "5961": 157, "608064052573": 157, "1053": 157, "4973": 157, "624358781249": 157, "1231": 157, "4988": 157, "063848558634": 157, "0548": 157, "081968649523": 157, "6659": 157, "5839": 157, "140387510644": 157, "6413": 157, "5010": 157, "248940274869": 157, "4827": 157, "360232716292": 157, "3859": 157, "0256": 157, "398769255094": 157, "0911": 157, "6924": 157, "619100759615": 157, "6677": 157, "0486": 157, "784924527355": 157, "5688": 157, "7839": 157, "038841468612": 157, "3755": 157, "3366": 157, "110269417837": 157, "3473": 157, "2370": 157, "191148135732": 157, "1044": 157, "9133": 157, "198838472260": 157, "2922": 157, "201043123708": 157, "2002": 157, "406707434042": 157, "1709": 157, "7642": 157, "445772781099": 157, "0497": 157, "6039": 157, "562555148603": 157, "6807": 157, "1182": 157, "575007133567": 157, "2500": 157, "646947170118": 157, "8463": 157, "988244029254": 157, "0154": 157, "006409130892": 157, "012109497129": 157, "7439": 157, "7318": 157, "214954330978": 157, "8376": 157, "6226": 157, "358225650149": 157, "4621": 157, "1038": 157, "516935149281": 157, "2338": 157, "7169": 157, "559910452612": 157, "7351": 157, "772263980150": 157, "6089": 157, "8366": 157, "848681272947": 157, "8918": 157, "860797635325": 157, "1548": 157, "010629463152": 157, "9445": 157, "9339": 157, "30e": 157, "39e": 157, "64e": 157, "478": 157, "21e": 157, "261002291sec": 157, "263423651002": 157, "197": 157, "4758": 157, "6208": 157, "8331": 157, "0929": 157, "449245086198": 157, "192": 157, "6394": 157, "1567": 157, "3469": 157, "7102": 157, "3802": 157, "6490": 157, "590770427166": 157, "163": 157, "3285": 157, "5146": 157, "0118": 157, "681559754154": 157, "0648": 157, "3745": 157, "7578": 157, "275900856601": 157, "149": 157, "6129": 157, "5051": 157, "8420": 157, "1058": 157, "1054": 157, "1973": 157, "0612": 157, "358955903602": 157, "5446": 157, "2313": 157, "0896": 157, "2483": 157, "4566": 157, "4574": 157, "2985": 157, "565727381820": 157, "8880": 157, "8871": 157, "6182": 157, "4916": 157, "1032": 157, "847610149338": 157, "2891": 157, "1092": 157, "080373076563": 157, "136": 157, "3334": 157, "1936": 157, "4467": 157, "305117626673": 157, "8998": 157, "1243": 157, "7190": 157, "0107": 157, "598787335889": 157, "1572": 157, "2711": 157, "8295": 157, "0379": 157, "0767": 157, "705710728654": 157, "127": 157, "2787": 157, "3844": 157, "9574": 157, "0077": 157, "0153": 157, "706714569635": 157, "7705": 157, "5410": 157, "6048": 157, "0891": 157, "1670": 157, "0105": 157, "142853691691": 157, "122": 157, "4341": 157, "1594": 157, "4507": 157, "4254": 157, "0968": 157, "1777": 157, "0551": 157, "345171461640": 157, "9298": 157, "3284": 157, "9130": 157, "380202448275": 157, "3185": 157, "0072": 157, "0134": 157, "532185529372": 157, "117": 157, "6662": 157, "1361": 157, "2701": 157, "961111829456": 157, "3750": 157, "4577": 157, "006265568913": 157, "112": 157, "2087": 157, "1841": 157, "3866": 157, "4769": 157, "0228": 157, "2758": 157, "155437435172": 157, "8796": 157, "1941": 157, "9183": 157, "354888643565": 157, "4008": 157, "1069": 157, "437094056818": 157, "2404": 157, "3927": 157, "1960": 157, "638173234495": 157, "8946": 157, "5919": 157, "732444595896": 157, "2225": 157, "2548": 157, "7449": 157, "0081": 157, "0068": 157, "734880568885": 157, "1891": 157, "4068": 157, "8610": 157, "0919": 157, "0852": 157, "0129": 157, "995510740546": 157, "5211": 157, "2257": 157, "7513": 157, "0710": 157, "0366": 157, "032056653075": 157, "3251": 157, "8029": 157, "0959": 157, "0421": 157, "050707029809": 157, "2568": 157, "0545": 157, "371078112666": 157, "1242": 157, "0996": 157, "3708": 157, "0844": 157, "1555": 157, "1688": 157, "410152042692": 157, "4759": 157, "1348": 157, "0727": 157, "529724263559": 157, "2823": 157, "7738": 157, "0293": 157, "0569": 157, "031157884288": 157, "0116": 157, "5672": 157, "5476": 157, "2055": 157, "3772": 157, "9922": 157, "3168": 157, "196624088841": 157, "0341": 157, "1171": 157, "0510": 157, "218258725211": 157, "1141": 157, "7973": 157, "8633": 157, "1979": 157, "3641": 157, "9170": 157, "2970": 157, "457047828837": 157, "0275": 157, "0064": 157, "490151810182": 157, "6582": 157, "3693": 157, "5374": 157, "528015334160": 157, "4881": 157, "1556": 157, "0833": 157, "587222121224": 157, "2775": 157, "7051": 157, "9283": 157, "3895": 157, "0582": 157, "3522": 157, "696396050091": 157, "8132": 157, "4023": 157, "5191": 157, "1061": 157, "0964": 157, "1916": 157, "0573": 157, "814789502945": 157, "2527": 157, "3399": 157, "7778": 157, "1569": 157, "0316": 157, "838303499685": 157, "2382": 157, "2422": 157, "107197557260": 157, "5217": 157, "2243": 157, "4076": 157, "229723389708": 157, "7097": 157, "9747": 157, "5200": 157, "2205": 157, "4255": 157, "400741691281": 157, "3325": 157, "9191": 157, "8508": 157, "3423": 157, "7193": 157, "8183": 157, "597323063059": 157, "2609": 157, "5396": 157, "3782": 157, "2029": 157, "1842": 157, "0659": 157, "644745879643": 157, "8299": 157, "3044": 157, "4895": 157, "764532294447": 157, "7550": 157, "5193": 157, "5098": 157, "3068": 157, "4177": 157, "1511": 157, "775361319290": 157, "1449": 157, "3160": 157, "6856": 157, "5553": 157, "2306": 157, "3788": 157, "806593903101": 157, "3404": 157, "1638": 157, "6977": 157, "0198": 157, "0152": 157, "931630723562": 157, "4280": 157, "5512": 157, "1656": 157, "1646": 157, "3069": 157, "1487": 157, "192869086357": 157, "7684": 157, "4073": 157, "9828": 157, "3054": 157, "1640": 157, "0447": 157, "241705283514": 157, "4825": 157, "2859": 157, "1067": 157, "353381070589": 157, "3474": 157, "4780": 157, "4720": 157, "1454": 157, "1438": 157, "2680": 157, "1137": 157, "0428": 157, "389211815203": 157, "6996": 157, "2628": 157, "5732": 157, "0174": 157, "489270308201": 157, "4245": 157, "7859": 157, "2911": 157, "6897": 157, "1426": 157, "8131": 157, "635680589537": 157, "3143": 157, "1649": 157, "8436": 157, "0108": 157, "0143": 157, "767401978125": 157, "2352": 157, "0245": 157, "0136": 157, "834088721771": 157, "6456": 157, "1298": 157, "2398": 157, "1570": 157, "979461296499": 157, "3088": 157, "2473": 157, "2123": 157, "0639": 157, "182863123889": 157, "6753": 157, "1710": 157, "0370": 157, "0697": 157, "0355": 157, "228828115494": 157, "0371": 157, "1830": 157, "245587424440": 157, "0140": 157, "0432": 157, "0771": 157, "0408": 157, "0163": 157, "278081451858": 157, "0075": 157, "5924": 157, "3218": 157, "4232": 157, "8154": 157, "3252": 157, "682082184779": 157, "9054": 157, "4007": 157, "792823453934": 157, "2099": 157, "2556": 157, "6726": 157, "7393": 157, "1693": 157, "6710": 157, "955386049350": 157, "6553": 157, "3785": 157, "0164": 157, "973898716272": 157, "7832": 157, "5101": 157, "6473": 157, "1472": 157, "5137": 157, "2136": 157, "207005664713": 157, "0521": 157, "4690": 157, "3142": 157, "0332": 157, "284934242963": 157, "9927": 157, "9299": 157, "1774": 157, "1768": 157, "0749": 157, "334356736328": 157, "6184": 157, "4856": 157, "450796710149": 157, "8597": 157, "4693": 157, "1070": 157, "1962": 157, "506559564602": 157, "4276": 157, "5777": 157, "4987": 157, "1498": 157, "2747": 157, "5274": 157, "2262": 157, "658448328797": 157, "9655": 157, "7804": 157, "0208": 157, "0351": 157, "832222921435": 157, "8664": 157, "1237": 157, "1579": 157, "4499": 157, "4506": 157, "8353": 157, "4820": 157, "021387353089": 157, "8688": 157, "1177": 157, "9651": 157, "2335": 157, "4279": 157, "2872": 157, "5683": 157, "126425189454": 157, "4263": 157, "5427": 157, "8426": 157, "6951": 157, "3712": 157, "6209": 157, "280564384458": 157, "1717": 157, "4223": 157, "1432": 157, "0751": 157, "0478": 157, "0214": 157, "283982068775": 157, "4067": 157, "2314": 157, "3541": 157, "1062": 157, "2215": 157, "0949": 157, "0425": 157, "470647917508": 157, "1644": 157, "7621": 157, "1408": 157, "0243": 157, "0110": 157, "501034292140": 157, "3439": 157, "8493": 157, "0289": 157, "554177290451": 157, "8994": 157, "2396": 157, "5848": 157, "557197978772": 157, "3735": 157, "2901": 157, "1064": 157, "0364": 157, "0211": 157, "916704390860": 157, "8663": 157, "3752": 157, "3247": 157, "4154": 157, "1028": 157, "980757746026": 157, "7639": 157, "5804": 157, "3635": 157, "5734": 157, "1297": 157, "2407": 157, "4035": 157, "1877": 157, "036341604843": 157, "2324": 157, "2321": 157, "2413": 157, "1125": 157, "337643363604": 157, "7317": 157, "0166": 157, "0845": 157, "0112": 157, "0053": 157, "375432848466": 157, "9603": 157, "5194": 157, "1043": 157, "2406": 157, "1288": 157, "0745": 157, "387411690276": 157, "0199": 157, "429249581683": 157, "0586": 157, "5572": 157, "1865": 157, "5711": 157, "4194": 157, "600799803955": 157, "6622": 157, "2669": 157, "738325317148": 157, "5643": 157, "3932": 157, "4868": 157, "1108": 157, "2045": 157, "948589094460": 157, "8196": 157, "3256": 157, "1965": 157, "0203": 157, "0099": 157, "983406443167": 157, "5231": 157, "7447": 157, "1086": 157, "0145": 157, "079008421050": 157, "9249": 157, "3723": 157, "2028": 157, "1798": 157, "0885": 157, "083646573410": 157, "4328": 157, "4891": 157, "8382": 157, "0915": 157, "1542": 157, "1732": 157, "202989692084": 157, "5266": 157, "0391": 157, "419705422125": 157, "7498": 157, "3174": 157, "6475": 157, "1117": 157, "1102": 157, "0669": 157, "509800195899": 157, "6194": 157, "1189": 157, "6932": 157, "3714": 157, "515415611502": 157, "4548": 157, "1619": 157, "0209": 157, "0117": 157, "593706385430": 157, "6946": 157, "6498": 157, "7507": 157, "1239": 157, "0513": 157, "0188": 157, "280279099": 157, "328": 157, "26640969617e": 157, "job_1_stat": 157, "00446806469875": 157, "3248": 157, "5402": 157, "3429": 157, "1516": 157, "1066": 157, "4454": 157, "2050": 157, "9384": 157, "2191": 157, "1814": 157, "3822": 157, "2431": 157, "5358": 157, "1503": 157, "5001": 157, "4283": 157, "8441": 157, "1456": 157, "3472": 157, "9703": 157, "1845": 157, "9951": 157, "1473": 157, "6482": 157, "1868": 157, "2147": 157, "5535": 157, "5568": 157, "4765": 157, "5937": 157, "9804": 157, "1755": 157, "4180": 157, "2059": 157, "9548": 157, "4578": 157, "7901": 157, "7895": 157, "9342": 157, "6696": 157, "7964": 157, "2403": 157, "9897": 157, "3919": 157, "6348": 157, "3148": 157, "0618": 157, "7681": 157, "6521": 157, "7346": 157, "6078": 157, "7292": 157, "6320": 157, "8102": 157, "8265": 157, "0106": 157, "9392": 157, "2838": 157, "2309": 157, "0766": 157, "6494": 157, "5058": 157, "5404": 157, "4375": 157, "3660": 157, "3779": 157, "1346": 157, "4863": 157, "7863": 157, "6095": 157, "6321": 157, "4382": 157, "8636": 157, "0755": 157, "6596": 157, "1111": 157, "5463": 157, "8289": 157, "7387": 157, "0627": 157, "9144": 157, "6661": 157, "7073": 157, "7963": 157, "7065": 157, "7824": 157, "6276": 157, "3742": 157, "2506": 157, "3766": 157, "6495": 157, "4186": 157, "7575": 157, "2394": 157, "8084": 157, "6993": 157, "8205": 157, "8452": 157, "2040": 157, "5665": 157, "0662": 157, "5538": 157, "6962": 157, "8798": 157, "4293": 157, "5187": 157, "7584": 157, "6249": 157, "8276": 157, "6041": 157, "5380": 157, "0918": 157, "0204": 157, "1643": 157, "6076": 157, "6313": 157, "4334": 157, "2534": 157, "0799": 157, "4437": 157, "8596": 157, "3070": 157, "9618": 157, "4877": 157, "2902": 157, "0020705494": 157, "085568308": 157, "199813686901": 157, "149966224": 157, "1259487816": 157, "0643979164372": 157, "183102233": 157, "0830856173014": 157, "0331360088489": 157, "248482102": 157, "0178593731331": 157, "0653798694791": 157, "249359132": 157, "0151290032434": 157, "00087703021768": 157, "251505345": 157, "00316902860042": 157, "00214621286739": 157, "251335563": 157, "00439598524406": 157, "000169782600892": 157, "251637988": 157, "000892710691849": 157, "000302425523387": 157, "251646292": 157, "59060069575e": 157, "30335125102e": 157, "251646294": 157, "32906561833e": 157, "04738626053e": 157, "19171036929e": 157, "30210558686e": 157, "251646295": 157, "41304246274e": 157, "23691279441e": 157, "12495318091e": 157, "72848410532e": 157, "27911880768e": 157, "27911881e": 157, "714180508": 157, "5452624665": 157, "9723078261": 157, "2032400628": 157, "2023544656": 157, "1803336366": 157, "1790632426": 157, "9919568882": 157, "9016303907": 157, "8967177728": 157, "8919200079": 157, "9472522819": 157, "7714496451": 157, "7557864284": 157, "5806225847": 157, "5794326008": 157, "5384359634": 157, "4327963488": 157, "4115911646": 157, "4076589861": 157, "4072282727": 157, "3558393387": 157, "2670710521": 157, "2509345353": 157, "0056571952": 157, "0867531963": 157, "0870268023": 157, "1378037104": 157, "1496892597": 157, "1945517554": 157, "2227581095": 157, "2321638214": 157, "3044052467": 157, "3734546410": 157, "4525747299": 157, "4815504594": 157, "5291839964": 157, "5513239728": 157, "5680135667": 157, "7010333633": 157, "7462432489": 157, "7524932563": 157, "7610971655": 157, "7848198248": 157, "8213619662": 157, "8391557910": 157, "8586635920": 157, "0090351356": 157, "0276061538": 157, "0469153573": 157, "0811167466": 157, "0847244859": 157, "2748601098": 157, "3650909365": 157, "4129245132": 157, "4372408780": 157, "6255836440": 157, "8651641973": 157, "9759184857": 157, "244286847414": 157, "0461309778123": 157, "127185037772": 157, "818365136": 157, "166652": 157, "9723": 157, "4478": 157, "2032": 157, "2024": 157, "6703": 157, "6558": 157, "5131": 157, "6379": 157, "5086": 157, "1791": 157, "6378": 157, "5081": 157, "9920": 157, "5136": 157, "4118": 157, "4097": 157, "1114": 157, "8967": 157, "2026": 157, "4115": 157, "1084": 157, "8919": 157, "4157": 157, "9473": 157, "9553": 157, "7714": 157, "4803": 157, "6937": 157, "8145": 157, "7558": 157, "4745": 157, "6891": 157, "1622": 157, "8082": 157, "5806": 157, "4482": 157, "0985": 157, "6415": 157, "5794": 157, "4493": 157, "6150": 157, "1052": 157, "6400": 157, "5384": 157, "4240": 157, "5776": 157, "0927": 157, "5993": 157, "4384": 157, "5649": 157, "0647": 157, "4946": 157, "3868": 157, "0723": 157, "4077": 157, "4430": 157, "5578": 157, "0566": 157, "4659": 157, "4460": 157, "5653": 157, "0613": 157, "4652": 157, "3558": 157, "4414": 157, "5429": 157, "4049": 157, "2671": 157, "3973": 157, "4664": 157, "0271": 157, "3090": 157, "3914": 157, "4595": 157, "2978": 157, "0057": 157, "2490": 157, "0259": 157, "3640": 157, "0456": 157, "3765": 157, "2038": 157, "1378": 157, "2729": 157, "1497": 157, "3467": 157, "0482": 157, "1946": 157, "1133": 157, "2228": 157, "2808": 157, "1246": 157, "0568": 157, "2322": 157, "2666": 157, "0517": 157, "3346": 157, "3264": 157, "1543": 157, "0498": 157, "3214": 157, "1427": 157, "0608": 157, "4526": 157, "1428": 157, "5667": 157, "4816": 157, "3849": 157, "6065": 157, "5292": 157, "3415": 157, "0720": 157, "5513": 157, "0897": 157, "6769": 157, "5680": 157, "1130": 157, "6823": 157, "7010": 157, "3643": 157, "1342": 157, "1266": 157, "8045": 157, "7462": 157, "3435": 157, "0989": 157, "7525": 157, "3741": 157, "8030": 157, "7611": 157, "4105": 157, "1578": 157, "1470": 157, "8668": 157, "7848": 157, "3753": 157, "1217": 157, "2578": 157, "7807": 157, "8214": 157, "4308": 157, "1626": 157, "1320": 157, "9576": 157, "8392": 157, "3740": 157, "1590": 157, "9387": 157, "8587": 157, "3709": 157, "2285": 157, "3985": 157, "1291": 157, "1827": 157, "0956": 157, "0276": 157, "2918": 157, "0229": 157, "0469": 157, "4113": 157, "1357": 157, "1339": 157, "0811": 157, "1987": 157, "0847": 157, "4056": 157, "2749": 157, "1072": 157, "4128": 157, "3460": 157, "0947": 157, "1598": 157, "4129": 157, "3314": 157, "0809": 157, "1788": 157, "4847": 157, "4372": 157, "3733": 157, "1226": 157, "4670": 157, "3929": 157, "1275": 157, "8298": 157, "3878": 157, "1149": 157, "0083": 157, "1464": 157, "9759": 157, "3805": 157, "0419": 157, "2084": 157, "447805": 157, "447831": 157, "513718": 157, "514032": 157, "513130": 157, "513425": 157, "508559": 157, "509001": 157, "508055": 157, "508143": 157, "411813": 157, "412154": 157, "111423": 157, "111440": 157, "108367": 157, "108368": 157, "100213": 157, "100216": 157, "955318": 157, "960029": 157, "814459": 157, "814756": 157, "808180": 157, "811943": 157, "641545": 157, "645517": 157, "639954": 157, "641516": 157, "599327": 157, "600366": 157, "494597": 157, "496135": 157, "454808": 157, "471742": 157, "465870": 157, "465441": 157, "465174": 157, "459773": 157, "404881": 157, "408298": 157, "309028": 157, "319599": 157, "297819": 157, "314219": 157, "125425": 157, "121672": 157, "205556": 157, "190906": 157, "203848": 157, "203966": 157, "240731": 157, "223554": 157, "266855": 157, "262613": 157, "296765": 157, "287357": 157, "322174": 157, "316587": 157, "334649": 157, "333835": 157, "426714": 157, "415666": 157, "491314": 157, "483664": 157, "566722": 157, "563106": 157, "606466": 157, "601465": 157, "656124": 157, "656342": 157, "676870": 157, "671104": 157, "682301": 157, "680566": 157, "804466": 157, "790510": 157, "864343": 157, "794931": 157, "803013": 157, "797541": 157, "866800": 157, "860207": 157, "780693": 157, "863069": 157, "957562": 157, "910609": 157, "938705": 157, "955085": 157, "887912": 157, "961864": 157, "095612": 157, "019240": 157, "022932": 157, "098975": 157, "188560": 157, "161490": 157, "198743": 157, "188278": 157, "151600": 157, "223123": 157, "412839": 157, "415626": 157, "456556": 157, "473005": 157, "484663": 157, "480471": 157, "467033": 157, "496723": 157, "829840": 157, "835975": 157, "146378": 157, "156691": 157, "208405": 157, "233251": 157, "00087744": 157, "96e": 157, "04e": 157, "95e": 157, "482": 157, "87e": 157, "787042326sec": 157, "818144274952": 157, "324": 157, "6464": 157, "700383803467": 157, "263": 157, "4065": 157, "160338379652": 157, "201": [157, 164, 168, 174, 186], "1197": 157, "9594": 157, "724265668356": 157, "184": 157, "2503": 157, "131417844210": 157, "173": 157, "7203": 157, "260458423365": 157, "9080": 157, "631543394233": 157, "162": 157, "5166": 157, "432092313286": 157, "147": 157, "0741": 157, "739020767009": 157, "141": 157, "7259": 157, "9869": 157, "868063186401": 157, "9033": 157, "895186988330": 157, "7561": 157, "8609": 157, "968190542032": 157, "4781": 157, "5099": 157, "217862738057": 157, "9420": 157, "269886499160": 157, "1303": 157, "8604": 157, "371990771595": 157, "132": 157, "9528": 157, "884802814828": 157, "0629": 157, "1781": 157, "108273903769": 157, "2767": 157, "365480657141": 157, "6468": 157, "2813": 157, "842904490657": 157, "8301": 157, "9872": 157, "876356598946": 157, "9552": 157, "898920646066": 157, "6234": 157, "003482183132": 157, "1302": 157, "042506156229": 157, "8179": 157, "089905396534": 157, "2457": 157, "1558": 157, "126230816243": 157, "2430": 157, "331272108259": 157, "6818": 157, "3505": 157, "508735747249": 157, "107": 157, "6907": 157, "618312094531": 157, "7221": 157, "704347183183": 157, "4985": 157, "7941": 157, "711718958807": 157, "4826": 157, "7709": 157, "948416609506": 157, "5662": 157, "970774401532": 157, "4957": 157, "5249": 157, "157545907923": 157, "211215681370": 157, "0990": 157, "8878": 157, "260441434391": 157, "0173": 157, "531466277604": 157, "8312": 157, "710559787059": 157, "5523": 157, "850544800578": 157, "5491": 157, "150170832343": 157, "7722": 157, "189696254019": 157, "4260": 157, "242730669187": 157, "6448": 157, "4020": 157, "364411234681": 157, "6325": 157, "2681": 157, "573118670494": 157, "9728": 157, "748499637785": 157, "6110": 157, "762662140950": 157, "6509": 157, "8883": 157, "000547357804": 157, "7152": 157, "073023204441": 157, "4922": 157, "089537874401": 157, "9462": 157, "8566": 157, "331561768616": 157, "8957": 157, "446504635647": 157, "7758": 157, "787761888354": 157, "5852": 157, "7974": 157, "799274070729": 157, "6763": 157, "8770": 157, "899144998368": 157, "7519": 157, "8527": 157, "911865306675": 157, "5240": 157, "6121": 157, "023612400468": 157, "7553": 157, "096982424192": 157, "5109": 157, "4140": 157, "281667023801": 157, "2658": 157, "9842": 157, "418273188635": 157, "6049": 157, "445957717729": 157, "0825": 157, "6365": 157, "702647139989": 157, "5938": 157, "755970297525": 157, "1026": 157, "794237212927": 157, "3890": 157, "5948": 157, "887784443830": 157, "9590": 157, "0713": 157, "927972286889": 157, "046005198005": 157, "2909": 157, "242258888103": 157, "9788": 157, "7366": 157, "320942318624": 157, "7016": 157, "463292257125": 157, "574264452735": 157, "598967393838": 157, "4442": 157, "714574093452": 157, "3848": 157, "038817566682": 157, "6233": 157, "5845": 157, "131114659345": 157, "5008": 157, "3697": 157, "162778797201": 157, "1407": 157, "9780": 157, "355343441572": 157, "3563": 157, "397706210722": 157, "8181": 157, "457811589558": 157, "9638": 157, "5059": 157, "605477532238": 157, "0655": 157, "775680793351": 157, "6533": 157, "8776": 157, "132657928379": 157, "5860": 157, "4533": 157, "196865665535": 157, "214602516956": 157, "1588": 157, "9442": 157, "249197808493": 157, "4812": 157, "2320": 157, "314048090542": 157, "6667": 157, "3526": 157, "435237257631": 157, "7055": 157, "501699434416": 157, "2721": 157, "7704": 157, "523702134460": 157, "7571": 157, "622429940185": 157, "8507": 157, "2283": 157, "628712152279": 157, "8444": 157, "002898680087": 157, "4834": 157, "071422138345": 157, "120040627453": 157, "4977": 157, "3777": 157, "322600842755": 157, "9881": 157, "6655": 157, "442816922447": 157, "2633": 157, "450489043882": 157, "4481": 157, "9976": 157, "625262453690": 157, "8605": 157, "2353": 157, "802692387602": 157, "1547": 157, "3520": 157, "849919455285": 157, "6859": 157, "8360": 157, "892712469764": 157, "9051": 157, "092955330632": 157, "9599": 157, "44e": 157, "480": 157, "571684101sec": 157, "277221403723": 157, "4903": 157, "7165": 157, "1500": 157, "3083": 157, "6309": 157, "0970": 157, "462618815466": 157, "191": 157, "6537": 157, "1601": 157, "3512": 157, "7136": 157, "3760": 157, "6507": 157, "1030": 157, "602964057434": 157, "7960": 157, "3267": 157, "5198": 157, "686029367840": 157, "0718": 157, "3739": 157, "7596": 157, "0172": 157, "0104": 157, "213989300135": 157, "5502": 157, "8440": 157, "1022": 157, "1982": 157, "0607": 157, "0122": 157, "428089555981": 157, "6174": 157, "2154": 157, "0736": 157, "4487": 157, "4152": 157, "639968781549": 157, "143": 157, "6430": 157, "8914": 157, "3213": 157, "4632": 157, "0980": 157, "950120029683": 157, "9652": 157, "3535": 157, "225926971429": 157, "3544": 157, "2517": 157, "438749684362": 157, "131": 157, "8942": 157, "0553": 157, "0532": 157, "562906736021": 157, "1006": 157, "2927": 157, "8303": 157, "0689": 157, "650345598570": 157, "1784": 157, "4040": 157, "9321": 157, "0195": 157, "808473575547": 157, "7917": 157, "4629": 157, "0729": 157, "0279": 157, "0067": 157, "164272538701": 157, "4605": 157, "1615": 157, "4310": 157, "0563": 157, "306594247821": 157, "120": 157, "9202": 157, "3493": 157, "9629": 157, "0125": 157, "516335512752": 157, "2341": 157, "0420": 157, "0186": 157, "536382573689": 157, "2579": 157, "3076": 157, "0147": 157, "952134699058": 157, "3861": 157, "8963": 157, "4817": 157, "108263548522": 157, "5456": 157, "4890": 157, "322889663394": 157, "0267": 157, "0649": 157, "394506015157": 157, "2516": 157, "4272": 157, "2843": 157, "0130": 157, "607925466268": 157, "0625": 157, "0185": 157, "0251": 157, "662795963860": 157, "9567": 157, "3447": 157, "6385": 157, "0123": 157, "0113": 157, "0176": 157, "756860002565": 157, "1405": 157, "4432": 157, "8268": 157, "0834": 157, "0943": 157, "1890": 157, "0515": 157, "0148": 157, "901558729542": 157, "3294": 157, "2544": 157, "0264": 157, "037040775788": 157, "4450": 157, "0131": 157, "112288296277": 157, "7554": 157, "0530": 157, "1628": 157, "0363": 157, "150320215135": 157, "6356": 157, "1925": 157, "6778": 157, "1210": 157, "369737882802": 157, "4381": 157, "4057": 157, "0168": 157, "1299": 157, "443950433078": 157, "1232": 157, "3008": 157, "9801": 157, "2044": 157, "0526": 157, "0516": 157, "0157": 157, "548577041959": 157, "2881": 157, "7816": 157, "0165": 157, "0300": 157, "0644": 157, "976553297252": 157, "9763": 157, "5347": 157, "5344": 157, "8834": 157, "1992": 157, "3724": 157, "9588": 157, "3048": 157, "206284012301": 157, "9571": 157, "7836": 157, "2502": 157, "275217384893": 157, "3481": 157, "3819": 157, "0382": 157, "0967": 157, "560399064693": 157, "5229": 157, "1776": 157, "1401": 157, "0159": 157, "599049754538": 157, "3681": 157, "5395": 157, "0070": 157, "606935903296": 157, "3205": 157, "1847": 157, "2668": 157, "693115965999": 157, "6066": 157, "3413": 157, "6668": 157, "0795": 157, "2459": 157, "5114": 157, "1716": 157, "706534777518": 157, "7431": 157, "4844": 157, "0132": 157, "0935": 157, "2304": 157, "887476927375": 157, "3568": 157, "7653": 157, "1354": 157, "959330130470": 157, "8859": 157, "2090": 157, "1355": 157, "0082": 157, "137623956323": 157, "5045": 157, "4702": 157, "263535336240": 157, "1826": 157, "7262": 157, "6452": 157, "0600": 157, "7692": 157, "7892": 157, "426650670780": 157, "4878": 157, "9303": 157, "9914": 157, "0423": 157, "3762": 157, "7543": 157, "4649": 157, "8712": 157, "592853690428": 157, "8169": 157, "3343": 157, "5583": 157, "0202": 157, "0146": 157, "691717588701": 157, "9718": 157, "5125": 157, "2486": 157, "0979": 157, "0752": 157, "864091648669": 157, "7752": 157, "6354": 157, "5465": 157, "8148": 157, "8273": 157, "3013": 157, "882187874598": 157, "3229": 157, "7077": 157, "4074": 157, "1486": 157, "928613007807": 157, "4786": 157, "5076": 157, "1771": 157, "1686": 157, "3305": 157, "1690": 157, "973168211412": 157, "5399": 157, "1903": 157, "0835": 157, "0422": 157, "1304": 157, "0258": 157, "305042766790": 157, "8843": 157, "4161": 157, "9954": 157, "1176": 157, "3718": 157, "1336": 157, "316311114506": 157, "3832": 157, "9764": 157, "4515": 157, "2637": 157, "407588894004": 157, "8081": 157, "3376": 157, "7381": 157, "438495104254": 157, "4750": 157, "1188": 157, "1284": 157, "617223788022": 157, "5720": 157, "8477": 157, "8025": 157, "0880": 157, "2557": 157, "6227": 157, "9724": 157, "7547": 157, "776849875524": 157, "5868": 157, "1571": 157, "9670": 157, "0565": 157, "903027841706": 157, "9829": 157, "928636719951": 157, "6431": 157, "6451": 157, "3596": 157, "5481": 157, "2226": 157, "3758": 157, "1467": 157, "161317413483": 157, "8233": 157, "0397": 157, "2694": 157, "0782": 157, "165981716060": 157, "2849": 157, "2737": 157, "257142990327": 157, "1329": 157, "9278": 157, "8036": 157, "2305": 157, "2933": 157, "0407": 157, "0561": 157, "284808123869": 157, "9693": 157, "3885": 157, "0839": 157, "390720476120": 157, "9678": 157, "4380": 157, "0151": 157, "5202": 157, "3658": 157, "4316": 157, "1733": 157, "713529772271": 157, "0097": 157, "904014962336": 157, "4277": 157, "3124": 157, "8361": 157, "8046": 157, "1723": 157, "3501": 157, "988094288097": 157, "8123": 157, "4239": 157, "1363": 157, "1748": 157, "2288": 157, "0952": 157, "034095975148": 157, "8272": 157, "3359": 157, "1290": 157, "0240": 157, "214715383253": 157, "9047": 157, "4888": 157, "1186": 157, "0735": 157, "292747174783": 157, "2318": 157, "5095": 157, "298616204966": 157, "9645": 157, "9272": 157, "2415": 157, "1285": 157, "2594": 157, "1421": 157, "448991088647": 157, "2748": 157, "3041": 157, "2163": 157, "0414": 157, "1116": 157, "520647809134": 157, "5430": 157, "8686": 157, "2297": 157, "3618": 157, "4027": 157, "715314073742": 157, "9460": 157, "7390": 157, "2562": 157, "1418": 157, "836298783157": 157, "9617": 157, "0960": 157, "3664": 157, "7235": 157, "8215": 157, "087259572580": 157, "9242": 157, "9318": 157, "2892": 157, "3808": 157, "2140": 157, "144849492378": 157, "4378": 157, "5461": 157, "8390": 157, "0716": 157, "6575": 157, "3898": 157, "5893": 157, "2620": 157, "320320702131": 157, "2169": 157, "5587": 157, "4553": 157, "1445": 157, "362325034037": 157, "4927": 157, "1908": 157, "1537": 157, "1104": 157, "2310": 157, "0892": 157, "550409183279": 157, "2870": 157, "6684": 157, "4050": 157, "0905": 157, "0626": 157, "0121": 157, "569586899642": 157, "3662": 157, "3965": 157, "0930": 157, "0308": 157, "612252891392": 157, "9586": 157, "2384": 157, "5847": 157, "645266375803": 157, "2065": 157, "3843": 157, "9456": 157, "0524": 157, "951259034698": 157, "3852": 157, "3290": 157, "4663": 157, "2319": 157, "2726": 157, "045930752231": 157, "8021": 157, "5401": 157, "5850": 157, "094894470988": 157, "5918": 157, "7306": 157, "4131": 157, "2315": 157, "319493090347": 157, "6091": 157, "7397": 157, "0489": 157, "0392": 157, "374810351152": 157, "4658": 157, "0361": 157, "410446281933": 157, "5873": 157, "1964": 157, "4296": 157, "2052": 157, "2272": 157, "1081": 157, "519116513730": 157, "1591": 157, "1367": 157, "0196": 157, "2428": 157, "2491": 157, "1191": 157, "715914892806": 157, "7890": 157, "3365": 157, "0232": 157, "0155": 157, "812982932673": 157, "6717": 157, "5817": 157, "5028": 157, "1235": 157, "2060": 157, "3105": 157, "1507": 157, "937306936555": 157, "9168": 157, "1669": 157, "0617": 157, "1065": 157, "0074": 157, "973429692379": 157, "9806": 157, "0914": 157, "1517": 157, "0779": 157, "070715566547": 157, "7666": 157, "0714": 157, "0969": 157, "0269": 157, "134450706712": 157, "8790": 157, "3427": 157, "1515": 157, "0747": 157, "218039740143": 157, "3475": 157, "0372": 157, "0381": 157, "515749852788": 157, "8380": 157, "3199": 157, "1120": 157, "1115": 157, "0730": 157, "0367": 157, "551625149065": 157, "6403": 157, "6408": 157, "1019": 157, "2932": 157, "1384": 157, "588338335084": 157, "6873": 157, "6637": 157, "2899": 157, "614077112944": 157, "5955": 157, "2332": 157, "2146": 157, "1277": 157, "0182": 157, "773197407": 157, "spectra": 157, "oscil": 157, "strength": 157, "def": 157, "getenergi": 157, "region_0": 157, "qmdata": 157, "bse_singlet": 157, "flatten": 157, "trans_sort": 157, "getoscil": 157, "transdip": 157, "transition_dipol": 157, "append": 157, "osc": 157, "getspectrum": 157, "2114": 157, "spectrum_stat": 157, "spectrum_vacuum": 157, "rcparam": 157, "figsiz": 157, "vline": 157, "xlabel": 157, "ylabel": 157, "intens": 157, "legend": 157, "ch4": 158, "spectrum": [158, 160, 191, 203], "qmmm": [158, 160, 165, 187, 191, 198, 199], "neighborlist": [158, 160, 191, 201], "reorgan": [158, 167], "kinect": 158, "kmc": [158, 176, 190], "major": 159, "nearli": 159, "pseudopotenti": 159, "libxtp": 159, "unittest": 159, "ctest": 159, "lastli": 159, "seen": 159, "webpag": 159, "watch": 159, "video": 159, "basis_set": 159, "qmmapper": 159, "aobasi": 159, "matric": [159, 162, 164, 168, 174, 186], "libxc": 159, "self": [159, 162, 164, 168, 174, 186], "consisten": 159, "dftengin": 159, "wrap": 159, "qmpackag": [159, 162, 164, 168, 174, 180, 186], "xtpdft": [159, 162, 164, 168, 174, 186], "factori": 159, "build": [159, 185], "testvector": 159, "optionshandl": 159, "optionhandl": 159, "subpackag": 159, "useropt": 159, "stateappl": 159, "Their": 159, "statesav": 159, "hdf5interfac": 159, "checkpointwrit": 159, "checkpointread": 159, "votca_xtp_config": 159, "cubla": 159, "cudamatrix": 159, "ownwership": 159, "gpumemori": 159, "openmp_cuda": 159, "xtpapplic": 159, "hop": [160, 172], "ASE": 160, "parser": 160, "caclul": 160, "synopsi": [160, 191], "kmclifetim": [160, 191, 201], "vaverag": [160, 191, 201], "apdft": [160, 191, 203], "densityanalysi": [160, 187, 191, 199, 203], "diabat": [160, 191, 203], "excitoncoupl": [160, 191, 203], "log2mp": [160, 191, 203], "molpol": [160, 191, 203], "orb2fchk": [160, 191, 203], "orb2mol": [160, 191, 203], "mol2orb": [160, 191, 203], "gpu_benchmark": [160, 191, 203], "xtp_autogen_map": 160, "xtp_basisset": [160, 192], "xtp_update_mapfil": [160, 204], "xtp_qmmm2qm": [160, 199], "xtp_modify_jobfil": [160, 196], "electrostat": 161, "thrown": [161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 186, 188, 190], "xcoars": [161, 162, 164, 168, 174, 184, 186], "xfine": [161, 162, 164, 168, 174, 184, 186], "atomid": [161, 186], "ecp": [162, 164, 168, 174, 186], "bool": [162, 163, 164, 165, 166, 168, 169, 170, 172, 174, 175, 182, 186], "scratch": [162, 164, 168, 174, 186], "polaris": [162, 164, 168, 174, 180, 186], "dipole_spac": [162, 164, 168, 174, 186], "float": [162, 164, 166, 168, 169, 170, 172, 174, 175, 176, 180, 181, 184, 186, 188], "temporary_fil": [162, 164, 168, 174, 186], "convergence_tight": [162, 164, 168, 174, 186], "tight": [162, 164, 168, 174, 186], "verytight": [162, 164, 168, 174, 186], "cleanup": [162, 164, 168, 174, 186], "fileextens": [162, 164, 168, 171, 174, 186], "dft_in_dft": [162, 164, 168, 174, 186], "activeatom": [162, 164, 168, 174, 186], "mulliken": [162, 164, 168, 174, 184, 186], "popul": [162, 164, 168, 174, 186], "truncate_basi": [162, 164, 168, 174, 186], "truncation_threshold": [162, 164, 168, 174, 186], "inact": [162, 164, 168, 174, 186], "screening_ep": [162, 164, 168, 174, 186], "fock_matrix_reset": [162, 164, 168, 174, 186], "fock": [162, 164, 168, 174, 186], "reset": [162, 164, 168, 174, 186], "integration_grid": [162, 164, 168, 174, 186], "accelert": [162, 164, 168, 174, 186], "diis_start": [162, 164, 168, 174, 186], "adiis_start": [162, 164, 168, 174, 186], "diis_length": [162, 164, 168, 174, 186], "diis_maxout": [162, 164, 168, 174, 186], "exceed": [162, 164, 168, 174, 186], "levelshift_end": [162, 164, 168, 174, 186], "dftcoupl": [162, 174], "criterium": [162, 169, 174], "leva": [162, 174], "levb": [162, 174], "moleculea": [162, 164, 169, 174], "moleculeb": [162, 169, 174], "dimerab": 162, "centroid": 163, "tensor": 163, "difference_to_groundst": 163, "ground": [163, 168, 184, 186], "mpsfile": 164, "embed": 164, "rpamax": [164, 168, 174, 186], "qpmin": [164, 168, 174, 186], "lowest": [164, 168, 174, 186, 188], "qpmax": [164, 168, 174, 186], "highest": [164, 168, 174, 186, 188], "bsemin": [164, 168, 174, 186], "bsemax": [164, 168, 174, 186], "ignore_corelevel": [164, 168, 174, 186], "evgw": [164, 168, 174, 186], "scissor_shift": [164, 168, 174, 186], "preshift": [164, 168, 174, 186], "unoccupi": [164, 168, 169, 174, 186], "sigma_integr": [164, 168, 174, 186], "cda": [164, 168, 174, 186], "green": [164, 168, 174, 186], "contour": [164, 168, 174, 186], "deform": [164, 168, 174, 186], "quadrature_schem": [164, 168, 174, 186], "legendr": [164, 168, 174, 186], "quadratur": [164, 168, 174, 186], "hermit": [164, 168, 174, 186], "laguerr": [164, 168, 174, 186], "quadrature_ord": [164, 168, 174, 186], "qp_solver": [164, 168, 174, 186], "fixedpoint": [164, 168, 174, 186], "qp_grid_step": [164, 168, 174, 186], "qp_grid_spac": [164, 168, 174, 186], "qp_sc_max_it": [164, 168, 174, 186], "sc_max_it": [164, 168, 174, 186], "mixing_ord": [164, 168, 174, 186], "plain": [164, 168, 174, 186], "anderson": [164, 168, 174, 186], "sc_limit": [164, 168, 174, 186], "mixing_alpha": [164, 168, 174, 186], "rebuild_3c_freq": [164, 168, 174, 186], "3c": [164, 168, 174, 186], "sigma_plot": [164, 168, 174, 186], "qpenergies_sigma": [164, 168, 174, 186], "usetda": [164, 168, 174, 186], "tda": [164, 168, 174, 186], "dyn_screen_max_it": [164, 168, 174, 186], "dyn_screen_tol": [164, 168, 174, 186], "ohlsen": [164, 168, 174, 186], "loos": [164, 168, 174, 186], "strict": [164, 168, 174, 186], "lapack": [164, 168, 174, 186], "maxit": [164, 168, 174, 186], "use_hqp_offdiag": [164, 168, 174, 186], "print_weight": [164, 168, 174, 186], "wf": [164, 168, 174, 186], "fragment": [164, 165, 168, 174, 184, 186, 194, 195], "pm": [164, 186], "convergence_limit": [164, 186], "unitari": [164, 186], "jacobi": [164, 186], "sweep": [164, 186], "logging_fil": 164, "archivea": 164, "archiveb": 164, "adiabat": 165, "orb_fil": 165, "orb_file2": 165, "er": 165, "gmh": 165, "fcd": 165, "state_idx_1": 165, "state_idx_2": 165, "qmtype": 165, "use_ri": 165, "stare": 165, "e2": 165, "resolution_pair": 166, "resolution_spati": 166, "output_energy_landscap": 166, "landscap": 166, "match_pattern": 166, "regex": 166, "distancemod": 166, "do_distance_mod": 166, "centerofmass": 166, "reorganos": 167, "discharg": 167, "votca_map": [168, 173, 174, 178, 186], "esp_opt": 168, "transitionst": [168, 184], "loewdin": [168, 184], "gridsiz": [168, 184], "gdma": [168, 184], "indec": [168, 184], "conditionnumb": [168, 184], "use_class": 169, "initio": 169, "mpsa": 169, "mpsb": 169, "use_perturb": [169, 174], "occlevel": [169, 174], "occupi": [169, 174], "ctstate": [169, 174], "unocclevel": [169, 174], "orbitalsa": 169, "orbitalsb": 169, "orbitalsab": 169, "cube": 170, "cubefil": 170, "pad": 170, "xstep": 170, "gridpoint": 170, "ystep": 170, "zstep": 170, "diff2g": [170, 182], "groundstat": [170, 182], "substract": 170, "benchmark": 171, "gpu_benchmark_data": 171, "repetit": 171, "j2": 172, "resolution_spac": 172, "do_pairtyp": 172, "pairtyp": 172, "excitoncl": 172, "do_resolution_spati": 172, "dcv5t": [173, 174], "linker_nam": 174, "serv": 174, "lifetimefil": 175, "lifetim": 175, "ratefil": [175, 176, 190], "trajectoryfil": [175, 176], "numberofinsert": 175, "seed": [175, 176], "initialis": [175, 176], "numberofcarri": [175, 176], "injectionpattern": [175, 176], "injectionmethod": [175, 176], "randomli": [175, 176], "possibli": [175, 176], "speed": [175, 176], "kelvin": [175, 176], "occfil": [175, 176, 190], "maxrealtim": [175, 176], "1e10": [175, 176], "clocktim": [175, 176], "carrierenergi": 175, "outputstep": 175, "wish": 176, "consider": 176, "qm_state": 178, "mp_state": 178, "md_pdbfile": 178, "md_segment": 178, "qm_pdbfile": 178, "qm_segment": 178, "mp_pdbfile": 178, "mp_segment": 178, "molden": [179, 183], "polarisibilit": 180, "tolerance_energi": [180, 186], "5e": [180, 186], "tolerance_dipol": [180, 186], "interior": [180, 186], "syst": [180, 186], "max_it": [180, 186], "500": [180, 186], "exp_damp": [180, 186], "thole": [180, 186], "target_polaris": 180, "pxx": 180, "pxy": 180, "pxz": 180, "pyi": 180, "pyz": 180, "pzz": 180, "fchk": 182, "s4": 182, "esp2multipol": 184, "xtpoption": 185, "handler": 185, "frequent": 185, "str": 185, "xc": 185, "ase": 185, "wat": 185, "h2o": 185, "pyxtp": 185, "pbe": 185, "attach": 185, "get_potential_energi": 185, "monoxid": 185, "rattl": 185, "wich": 185, "select_forc": 185, "quasinewton": 185, "io": 185, "dyn": 185, "fmax": 185, "use_gs_for_ex": 186, "track": 186, "dftcalcul": 186, "oscillatorstrength": 186, "localis": 186, "definiton": 186, "chargetransf": 186, "ct": 186, "grid_for_potenti": 186, "influenc": 186, "om": 186, "extgrid": 186, "tolerance_dens": 186, "tolerance_density_max": 186, "consecut": 186, "s3": 186, "orfil": 186, "explicit_seg": 186, "basissetfil": [187, 192], "nwchem": [187, 192], "turbomol": [187, 192], "outputvotca": [187, 192], "turbobasi": [187, 192], "turbomolebasisset": [187, 192], "s_input": [187, 204], "sout": [187, 204], "s_output": [187, 204], "subset": [187, 196], "j_input": [187, 196], "j_output": [187, 196], "job_id": [187, 196], "selector": [187, 196], "behind": [187, 196], "lorentzian": 188, "ascii": 188, "width": 188, "datapoint": 188, "wavelength": 188, "minexc": 188, "maxexc": 188, "makeseg": [194, 195], "heavi": [197, 198], "duti": [197, 198], "ompthread": [197, 198], "host": [197, 198], "pc1": [197, 198], "234": [197, 198], "stat": [197, 198], "maxjob": [197, 198]}, "objects": {}, "objtypes": {}, "objnames": {}, "titleterms": {"The": [0, 5], "architectur": [0, 159], "votca": [0, 2, 4, 5, 149, 156, 157, 159], "code": [1, 2, 159], "conduct": 1, "our": 1, "pledg": 1, "standard": 1, "respons": 1, "scope": 1, "enforc": 1, "attribut": 1, "develop": [2, 3, 32], "contributor": [2, 4], "guid": [2, 4], "report": 2, "bug": 2, "format": [2, 33], "doxygen": 2, "document": [2, 149, 153], "dev": 2, "tool": [2, 5, 150], "continu": [2, 36], "integr": [2, 36, 147], "github": 2, "action": 2, "make": 2, "releas": [2, 3], "name": [2, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "cpp": 2, "resourc": 2, "rule": 2, "file": [2, 5, 33, 36, 37, 38, 154, 156, 157], "includ": 2, "header": 2, "auto": 2, "class": 2, "get": 2, "set": [2, 33, 38, 155, 156, 157], "function": [2, 36], "pointer": 2, "gener": [2, 3, 36, 37, 156, 157], "specif": 2, "index": [2, 4], "id": [2, 4], "unit": [2, 4], "test": 2, "style": 2, "clang": 2, "autopep8": 2, "autom": 2, "comment": 2, "fail": 2, "build": [2, 3, 5, 153], "instal": [3, 5, 185], "sourc": 3, "instruct": 3, "depend": 3, "resolv": 3, "found": 3, "error": 3, "common": 3, "cmake": 3, "flag": 3, "other": [3, 5, 36], "perform": 3, "advic": 3, "intel": 3, "processor": 3, "amd": 3, "cuda": [3, 159], "support": [3, 159], "packag": [3, 6], "variou": 3, "linux": 3, "distribut": [3, 36], "fedora": 3, "cento": 3, "opensus": 3, "sle": 3, "debian": 3, "ubuntu": 3, "gentoo": 3, "spack": 3, "version": 3, "option": [3, 8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 36, 38, 42, 47, 49, 51, 52, 58, 64, 65, 67, 99, 100, 103, 104, 121, 123, 124, 125, 126, 127, 128, 129, 130, 132, 134, 135, 151, 152, 154, 159, 185, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "conda": 3, "forg": 3, "docker": 3, "freebsd": 3, "link": 3, "undefin": 3, "refer": [3, 38, 151, 187], "gcc": 3, "mkl": 3, "symbol": 3, "intern": [4, 36], "languag": 4, "type": 4, "csg": [5, 32], "tutori": [5, 156, 157, 158], "us": [5, 6, 154, 155, 156, 157], "manual": [5, 32, 150, 160], "run": [5, 36, 37, 154, 159], "gromac": [5, 6, 156, 157], "input": [5, 33, 36, 154], "md": 5, "simul": [5, 155], "program": [5, 36, 38, 151, 187], "espresso": [5, 6], "lammp": [5, 6, 155, 157], "map": [5, 33, 38, 147, 156, 157], "an": [5, 37], "atomist": 5, "trajectori": [5, 33], "onto": 5, "coars": [5, 37], "grain": [5, 37], "spc": 5, "e": 5, "water": 5, "iter": [5, 36, 147], "boltzmann": [5, 36, 147], "invers": [5, 27, 36, 38, 147], "ibi": 5, "calcul": [5, 154, 156, 157, 159, 185, 191], "rdf": 5, "mont": [5, 36, 147, 155], "carlo": [5, 36, 147, 155], "imc": 5, "rel": [5, 36, 147], "entropi": [5, 36, 147], "re": 5, "minim": 5, "forc": [5, 36, 147], "match": [5, 36, 147], "fm": 5, "cg": 5, "3bodi": 5, "sw": 5, "interact": [5, 36, 37, 147, 154, 156, 157], "visual": 5, "updat": [5, 36], "liquid": 5, "methanol": 5, "hexan": 5, "all": 5, "non": [5, 37, 147], "bond": [5, 37, 147], "onli": 5, "togeth": 5, "regular": [5, 36, 147], "method": [5, 36, 147], "addit": 5, "advanc": [5, 6, 33, 36, 153], "topic": [5, 6], "extend": 5, "script": [5, 38], "framework": 5, "write": [5, 153], "analysi": [5, 36, 156, 157], "custom": 6, "extern": 6, "dl_poli": 6, "gnuplot": 6, "interfac": [6, 154, 156, 157, 185], "bibliographi": 7, "synopsi": [8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "descript": [8, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 187, 192, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204], "exampl": [9, 12, 18, 19, 27, 37, 38, 51, 52, 64, 67, 100, 121, 126, 128, 129, 134, 135], "add_pot": [27, 38], "pl": [27, 38], "add_pot_gener": [27, 38], "sh": [27, 38], "calc_density_gener": [27, 38], "calc_kbint": [27, 38], "calc_pressure_gromac": [27, 38], "calc_pressure_lammp": [27, 38], "calc_rdf_gener": [27, 38], "calc_target_rdf_gener": [27, 38], "check_csg_xml": [27, 38], "py": [27, 38], "clean_gener": [27, 38], "cma_processor": [27, 38], "convergence_check_default": [27, 38], "dist_adjust": [27, 38], "dist_boltzmann_invert": [27, 38], "dummi": [27, 38], "functions_common": [27, 38], "functions_dlpoli": [27, 38], "functions_genericsim": [27, 38], "functions_gromac": [27, 38], "iie": [27, 38], "imc_stat_gener": [27, 38], "initialize_step_gener": [27, 38], "initialize_step_genericsim": [27, 38], "initialize_step_optim": [27, 38], "initialize_step_r": [27, 38], "kbibi_ramp_correct": [27, 38], "lj_126": [27, 38], "merge_t": [27, 38], "optimizer_parameters_to_potenti": [27, 38], "optimizer_prepare_st": [27, 38], "optimizer_state_to_map": [27, 38], "optimizer_state_to_potenti": [27, 38], "optimizer_target_dens": [27, 38], "optimizer_target_pressur": [27, 38], "optimizer_target_rdf": [27, 38], "post_add": [27, 38], "post_add_singl": [27, 38], "post_update_gener": [27, 38], "post_update_generic_singl": [27, 38], "post_update_re_singl": [27, 38], "postadd_acc_converg": [27, 38], "postadd_averag": [27, 38], "postadd_compress": [27, 38], "postadd_converg": [27, 38], "postadd_copyback": [27, 38], "postadd_dummi": [27, 38], "postadd_overwrit": [27, 38], "postadd_plot": [27, 38], "postadd_shift": [27, 38], "postadd_smooth_at_cut_off": [27, 38], "postupd_addlj": [27, 38], "postupd_cibi_correct": [27, 38], "postupd_extrapol": [27, 38], "postupd_ibi": [27, 38], "postupd_kbibi_correct": [27, 38], "postupd_pressur": [27, 38], "postupd_scal": [27, 38], "postupd_smooth": [27, 38], "postupd_splinesmooth": [27, 38], "potential_extrapol": [27, 38], "potential_shift": [27, 38], "potential_to_dlpoli": [27, 38], "potential_to_gener": [27, 38], "potential_to_gromac": [27, 38], "potential_to_lammp": [27, 38], "potentials_to_dlpoli": [27, 38], "potentials_to_gener": [27, 38], "pre_update_r": [27, 38], "prepare_gener": [27, 38], "prepare_generic_singl": [27, 38], "prepare_ii": [27, 38], "prepare_imc": [27, 38], "prepare_optim": [27, 38], "prepare_optimizer_singl": [27, 38], "prepare_r": [27, 38], "pressure_cor_simpl": [27, 38], "pressure_cor_wjk": [27, 38], "resample_target": [27, 38], "run_genericsim": [27, 38], "run_gromac": [27, 38], "simplex_downhill_processor": [27, 38], "table_averag": [27, 38], "table_change_flag": [27, 38], "table_combin": [27, 38], "table_dummi": [27, 38], "table_extrapol": [27, 38], "table_funct": [27, 38], "table_get_valu": [27, 38], "table_integr": [27, 38], "table_linearop": [27, 38], "table_scal": [27, 38], "table_smooth": [27, 38], "table_smooth_at_cut_off": [27, 38], "table_switch_bord": [27, 38], "table_to_tab": [27, 38], "table_to_xvg": [27, 38], "tables_jackknif": [27, 38], "tag_fil": [27, 38], "update_ibi": [27, 38], "update_ibi_pot": [27, 38], "update_ibi_singl": [27, 38], "update_ii": [27, 38], "update_imc": [27, 38], "update_imc_singl": [27, 38], "update_optim": [27, 38], "update_optimizer_singl": [27, 38], "update_r": [27, 38], "citat": 32, "copyright": 32, "verif": 33, "topologi": [33, 37, 38, 156, 157], "handl": 33, "tabl": [33, 37], "introduct": [34, 154, 193], "exclus": 36, "list": 36, "statist": 36, "tabul": 36, "potenti": [36, 37], "correl": 36, "output": 36, "extrapol": [36, 37], "three": [36, 147], "bodi": [36, 147], "stilling": [36, 147], "weber": [36, 147], "workflow": [36, 156, 157, 191], "control": 36, "how": [36, 159], "start": 36, "prepar": [36, 37], "process": [36, 37], "restart": 36, "consider": 36, "group": 36, "degre": [36, 147], "freedom": [36, 147], "equat": [36, 147], "closur": 36, "optim": [36, 185], "pressur": 36, "constraint": 36, "paramet": 36, "scale": 36, "averag": 36, "correct": 36, "simpl": 36, "kirkwood": 36, "buff": 36, "runtim": 36, "coordin": 36, "preliminari": 37, "note": [37, 154, 155, 156, 157], "post": 37, "clip": 37, "poorli": 37, "sampl": 37, "region": 37, "resampl": 37, "export": 37, "altern": 37, "csg_boltzmann": 38, "csg_call": 38, "csg_densiti": 38, "csg_dlptopol": 38, "csg_dump": 38, "csg_fmatch": 38, "csg_gmxtopol": 38, "csg_imc_solv": 38, "csg_invers": 38, "csg_map": 38, "csg_properti": 38, "csg_resampl": 38, "csg_reupdat": 38, "csg_stat": 38, "csgapp": 38, "csg_fluctuat": 38, "csg_orientcorr": 38, "csg_part_dist": 38, "csg_partial_rdf": 38, "csg_radii": 38, "csg_sphericalord": 38, "csg_traj_forc": 38, "theoret": 147, "background": [147, 189], "separ": 147, "welcom": 149, "": 149, "votca_properti": 151, "websit": 153, "local": 153, "rebuild": 153, "after": 153, "chang": 153, "edit": 153, "exist": 153, "page": 153, "new": 153, "theme": 153, "publish": 153, "your": [153, 154], "more": 153, "stuff": 153, "dft": [154, 189], "gwbse": 154, "energi": [154, 155, 156, 157], "ch4": 154, "requir": [154, 155, 156, 157], "xtp": [154, 156, 157, 158, 159, 160, 185], "command": [154, 156, 157], "line": [154, 156, 157], "default": 154, "own": 154, "partial": 154, "charg": 154, "spectrum": [154, 188], "plot": [154, 155], "kinect": 155, "environ": [155, 156, 157, 185], "site": [155, 156, 157], "pair": [155, 156, 157], "differ": 155, "coupl": [155, 156, 162], "histrogram": 155, "histogram": 155, "kmc": 155, "multipl": 155, "hole": 155, "electron": [155, 159], "period": 155, "boundari": 155, "condit": 155, "qmmm": [156, 157, 186], "what": [156, 157], "i": [156, 157, 159], "thi": [156, 157], "about": [156, 157], "from": [156, 157], "check": [156, 157], "neighborlist": [156, 157, 181], "read": [156, 157], "reorgan": [156, 157], "comput": [156, 157], "qm": [156, 157], "structur": [159, 191], "ar": 159, "pars": 159, "statefil": 159, "work": 159, "execut": 159, "apdft": 161, "densityanalysi": 163, "dftgwbse": 164, "diabat": 165, "eanalyz": 166, "eintern": 167, "eqm": 168, "excitoncoupl": 169, "gencub": 170, "gpu_benchmark": 171, "ianalyz": 172, "iexcitoncl": 173, "iqm": 174, "kmclifetim": 175, "kmcmultipl": 176, "log2mp": 177, "mapcheck": 178, "mol2orb": 179, "molpol": 180, "orb2fchk": 182, "orb2mol": 183, "partialcharg": 184, "ASE": 185, "variabl": 185, "parser": 185, "singl": 185, "point": 185, "caclul": 185, "geometri": 185, "xtp_autogen_map": 187, "xtp_basisset": 187, "xtp_update_mapfil": 187, "xtp_qmmm2qm": 187, "xtp_modify_jobfil": 187, "theori": 189, "gw": 189, "bse": 189, "hop": 189, "transport": 189, "vaverag": 190, "xtp_map": 195, "help": [195, 198, 201, 203], "xtp_parallel": 198, "xtp_run": 201, "xtp_tool": 203}, "envversion": {"sphinx.domains.c": 2, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 8, "sphinx.domains.index": 1, "sphinx.domains.javascript": 2, "sphinx.domains.math": 2, "sphinx.domains.python": 3, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "nbsphinx": 4, "sphinx": 57}, "alltitles": {"The architecture of VOTCA": [[0, "the-architecture-of-votca"]], "Code of Conduct": [[1, "code-of-conduct"]], "Our Pledge": [[1, "our-pledge"]], "Our Standards": [[1, "our-standards"]], "Our Responsibilities": [[1, "our-responsibilities"]], "Scope": [[1, "scope"]], "Enforcement": [[1, "enforcement"]], "Attribution": [[1, "attribution"]], "Developer and Contributor Guide": [[2, "developer-and-contributor-guide"]], "Reporting Bugs": [[2, "reporting-bugs"]], "Formatting code": [[2, "formatting-code"]], "Doxygen documentation": [[2, "doxygen-documentation"]], "VOTCA dev-tools": [[2, "votca-dev-tools"]], "VOTCA Continuous Integration (GitHub Actions)": [[2, "votca-continuous-integration-github-actions"]], "Making a Release": [[2, "making-a-release"]], "Release names": [[2, "release-names"]], "CPP Resources": [[2, "cpp-resources"]], "CPP Coding Rules": [[2, "cpp-coding-rules"]], "Files": [[2, "files"]], "Includes": [[2, "includes"]], "Header Files": [[2, "header-files"]], "Auto": [[2, "auto"]], "Classes": [[2, "classes"]], "Naming in Classes": [[2, "naming-in-classes"]], "get/set Functions": [[2, "get-set-functions"]], "Functions": [[2, "functions"]], "Pointers": [[2, "pointers"]], "General": [[2, "general"]], "VOTCA specifics (indexing, ids, units)": [[2, "votca-specifics-indexing-ids-units"]], "Testing": [[2, "testing"]], "Unit Testing": [[2, "unit-testing"]], "CPP Coding Style Guide": [[2, "cpp-coding-style-guide"]], "clang-format": [[2, "clang-format"]], "autopep8": [[2, "autopep8"]], "Automating Formatting": [[2, "automating-formatting"]], "CPP Comment Guide": [[2, "cpp-comment-guide"]], "Failed Release Builds": [[2, "failed-release-builds"]], "Installation": [[3, "installation"], [5, "installation"], [185, "installation"]], "General (Source) Installation Instructions": [[3, "general-source-installation-instructions"]], "Dependency Installation": [[3, "dependency-installation"]], "Resolving the \u2018not found\u2019 dependency errors": [[3, "resolving-the-not-found-dependency-errors"]], "Common CMake Flags": [[3, "common-cmake-flags"]], "Other CMake Flags": [[3, "other-cmake-flags"]], "Performance advice": [[3, "performance-advice"]], "Intel Processors": [[3, "intel-processors"]], "AMD Processors": [[3, "amd-processors"]], "CUDA support": [[3, "cuda-support"]], "Packages for various Linux Distributions": [[3, "packages-for-various-linux-distributions"]], "Fedora": [[3, "id1"]], "CentOS": [[3, "centos"]], "openSUSE": [[3, "opensuse"]], "SLES": [[3, "sles"]], "Debian / Ubuntu": [[3, "debian-ubuntu"]], "Gentoo": [[3, "gentoo"]], "Spack": [[3, "spack"]], "Development version": [[3, "development-version"]], "Other build options": [[3, "other-build-options"]], "Conda-forge": [[3, "conda-forge"]], "Docker": [[3, "docker"]], "Release version": [[3, "release-version"]], "FreeBSD": [[3, "freebsd"]], "Linking Error: Undefined reference to": [[3, "linking-error-undefined-reference-to"]], "GCC and MKL : undefined symbol:": [[3, "gcc-and-mkl-undefined-symbol"]], "VOTCA Internal Contributor Language Guide": [[4, "votca-internal-contributor-language-guide"]], "Types and Ids": [[4, "types-and-ids"]], "Units in VOTCA": [[4, "units-in-votca"]], "Indexing in VOTCA": [[4, "indexing-in-votca"]], "CSG Tutorial": [[5, "csg-tutorial"]], "Building VOTCA": [[5, "building-votca"]], "Using the tutorials": [[5, "using-the-tutorials"]], "The manual": [[5, "the-manual"]], "Running GROMACS": [[5, "running-gromacs"]], "Input files": [[5, "input-files"], [33, "input-files"]], "MD simulations": [[5, "md-simulations"]], "Running other MD programs": [[5, "running-other-md-programs"]], "Running ESPResSo++": [[5, "running-espresso"]], "Running LAMMPS": [[5, "running-lammps"]], "Mapping an atomistic trajectory onto a coarse-grained trajectory": [[5, "mapping-an-atomistic-trajectory-onto-a-coarse-grained-trajectory"]], "SPC/E Water": [[5, "spc-e-water"]], "Iterative Boltzmann inversion (IBI) for SPC/E water": [[5, "iterative-boltzmann-inversion-ibi-for-spc-e-water"]], "Atomistic simulation": [[5, "atomistic-simulation"], [5, "id3"], [5, "id6"]], "Calculation of RDF": [[5, "calculation-of-rdf"]], "Running IBI": [[5, "running-ibi"]], "Inverse Monte Carlo (IMC) for SPC/E water": [[5, "inverse-monte-carlo-imc-for-spc-e-water"]], "Relative entropy (RE) minimization for SPC/E water": [[5, "relative-entropy-re-minimization-for-spc-e-water"]], "Force matching for SPC/E water": [[5, "force-matching-for-spc-e-water"]], "Force matching (FM)": [[5, "force-matching-fm"], [5, "id4"]], "Running of CG simulation": [[5, "running-of-cg-simulation"]], "Force matching for SPC/E water with 3body SW interactions": [[5, "force-matching-for-spc-e-water-with-3body-sw-interactions"]], "Running of CG simulation with LAMMPS": [[5, "running-of-cg-simulation-with-lammps"]], "Visualization of IBI updates": [[5, "visualization-of-ibi-updates"]], "Coarse-graining of liquid methanol": [[5, "coarse-graining-of-liquid-methanol"]], "Coarse-graining of liquid hexane": [[5, "coarse-graining-of-liquid-hexane"]], "IBI for all interactions": [[5, "ibi-for-all-interactions"]], "IBI for non-bonded interactions only": [[5, "ibi-for-non-bonded-interactions-only"]], "FM for all interactions together": [[5, "fm-for-all-interactions-together"]], "FM for non-bonded interactions only": [[5, "fm-for-non-bonded-interactions-only"]], "Regularization of the inverse Monte Carlo method": [[5, "regularization-of-the-inverse-monte-carlo-method"]], "Additional tutorials": [[5, "additional-tutorials"]], "Advanced topics": [[5, "advanced-topics"], [6, "advanced-topics"]], "Extending the scripting framework": [[5, "extending-the-scripting-framework"]], "Writing an analysis tool": [[5, "writing-an-analysis-tool"]], "Customization": [[6, "customization"]], "Used external packages": [[6, "used-external-packages"]], "GROMACS": [[6, "gromacs"]], "ESPResSo": [[6, "espresso"]], "DL_POLY": [[6, "dl-poly"]], "Gnuplot": [[6, "gnuplot"]], "LAMMPS": [[6, "lammps"]], "DL_POLY interface": [[6, "dl-poly-interface"]], "Bibliography": [[7, "bibliography"]], "NAME": [[8, "name"], [9, "name"], [11, "name"], [12, "name"], [13, "name"], [14, "name"], [15, "name"], [16, "name"], [17, "name"], [18, "name"], [19, "name"], [20, "name"], [21, "name"], [22, "name"], [23, "name"], [24, "name"], [25, "name"], [26, "name"], [27, "name"], [27, "id1"], [27, "id4"], [27, "id7"], [27, "id10"], [27, "id13"], [27, "id16"], [27, "id19"], [27, "id22"], [27, "id26"], [27, "id29"], [27, "id33"], [27, "id36"], [27, "id40"], [27, "id45"], [27, "id48"], [27, "id51"], [27, "id54"], [27, "id57"], [27, "id60"], [27, "id64"], [27, "id67"], [27, "id70"], [27, "id73"], [27, "id76"], [27, "id79"], [27, "id84"], [27, "id88"], [27, "id91"], [27, "id96"], [27, "id99"], [27, "id102"], [27, "id105"], [27, "id108"], [27, "id111"], [27, "id114"], [27, "id117"], [27, "id120"], [27, "id123"], [27, "id126"], [27, "id129"], [27, "id132"], [27, "id135"], [27, "id138"], [27, "id141"], [27, "id144"], [27, "id147"], [27, "id150"], [27, "id153"], [27, "id156"], [27, "id159"], [27, "id162"], [27, "id165"], [27, "id168"], [27, "id171"], [27, "id174"], [27, "id177"], [27, "id180"], [27, "id183"], [27, "id186"], [27, "id189"], [27, "id193"], [27, "id198"], [27, "id201"], [27, "id204"], [27, "id208"], [27, "id212"], [27, "id215"], [27, "id218"], [27, "id221"], [27, "id224"], [27, "id227"], [27, "id230"], [27, "id233"], [27, "id236"], [27, "id239"], [27, "id242"], [27, "id245"], [27, "id248"], [27, "id251"], [27, "id254"], [27, "id257"], [27, "id260"], [27, "id265"], [27, "id268"], [27, "id272"], [27, "id276"], [27, "id280"], [27, "id285"], [27, "id289"], [27, "id294"], [27, "id299"], [27, "id303"], [27, "id306"], [27, "id310"], [27, "id313"], [27, "id318"], [27, "id323"], [27, "id326"], [27, "id329"], [27, "id332"], [27, "id335"], [27, "id338"], [27, "id341"], [27, "id344"], [27, "id347"], [27, "id350"], [27, "id353"], [28, "name"], [29, "name"], [31, "name"], [38, "name"], [38, "id1"], [38, "id5"], [38, "id9"], [38, "id14"], [38, "id18"], [38, "id22"], [38, "id26"], [38, "id30"], [38, "id35"], [38, "id40"], [38, "id44"], [38, "id48"], [38, "id52"], [38, "id56"], [38, "id59"], [38, "id62"], [38, "id65"], [38, "id69"], [38, "id72"], [38, "id75"], [38, "id78"], [38, "id81"], [38, "id85"], [38, "id88"], [38, "id92"], [38, "id95"], [38, "id100"], [38, "id105"], [38, "id108"], [38, "id111"], [38, "id114"], [38, "id117"], [38, "id120"], [38, "id124"], [38, "id127"], [38, "id130"], [38, "id133"], [38, "id136"], [38, "id139"], [38, "id144"], [38, "id148"], [38, "id151"], [38, "id156"], [38, "id159"], [38, "id162"], [38, "id165"], [38, "id168"], [38, "id171"], [38, "id174"], [38, "id177"], [38, "id180"], [38, "id183"], [38, "id186"], [38, "id189"], [38, "id192"], [38, "id195"], [38, "id198"], [38, "id201"], [38, "id204"], [38, "id207"], [38, "id210"], [38, "id213"], [38, "id216"], [38, "id219"], [38, "id222"], [38, "id225"], [38, "id228"], [38, "id231"], [38, "id234"], [38, "id237"], [38, "id240"], [38, "id243"], [38, "id246"], [38, "id249"], [38, "id253"], [38, "id258"], [38, "id261"], [38, "id264"], [38, "id268"], [38, "id272"], [38, "id275"], [38, "id278"], [38, "id281"], [38, "id284"], [38, "id287"], [38, "id290"], [38, "id293"], [38, "id296"], [38, "id299"], [38, "id302"], [38, "id305"], [38, "id308"], [38, "id311"], [38, "id314"], [38, "id317"], [38, "id320"], [38, "id325"], [38, "id328"], [38, "id332"], [38, "id336"], [38, "id340"], [38, "id345"], [38, "id349"], [38, "id354"], [38, "id359"], [38, "id363"], [38, "id366"], [38, "id370"], [38, "id373"], [38, "id378"], [38, "id383"], [38, "id386"], [38, "id389"], [38, "id392"], [38, "id395"], [38, "id398"], [38, "id401"], [38, "id404"], [38, "id407"], [38, "id410"], [38, "id413"], [38, "id416"], [38, "id420"], [38, "id424"], [38, "id428"], [38, "id432"], [38, "id436"], [38, "id440"], [39, "name"], [40, "name"], [41, "name"], [42, "name"], [43, "name"], [44, "name"], [45, "name"], [46, "name"], [47, "name"], [48, "name"], [49, "name"], [50, "name"], [51, "name"], [52, "name"], [53, "name"], [54, "name"], [55, "name"], [56, "name"], [57, "name"], [58, "name"], [59, "name"], [60, "name"], [61, "name"], [62, "name"], [63, "name"], [64, "name"], [65, "name"], [66, "name"], [67, "name"], [68, "name"], [69, "name"], [70, "name"], [71, "name"], [72, "name"], [73, "name"], [74, "name"], [75, "name"], [76, "name"], [77, "name"], [78, "name"], [79, "name"], [80, "name"], [81, "name"], [82, "name"], [83, "name"], [84, "name"], [85, "name"], [86, "name"], [87, "name"], [88, "name"], [89, "name"], [90, "name"], [91, "name"], [92, "name"], [93, "name"], [94, "name"], [95, "name"], [96, "name"], [97, "name"], [98, "name"], [99, "name"], [100, "name"], [101, "name"], [102, "name"], [103, "name"], [104, "name"], [105, "name"], [106, "name"], [107, "name"], [108, "name"], [109, "name"], [110, "name"], [111, "name"], [112, "name"], [113, "name"], [114, "name"], [115, "name"], [116, "name"], [117, "name"], [118, "name"], [119, "name"], [120, "name"], [121, "name"], [122, "name"], [123, "name"], [124, "name"], [125, "name"], [126, "name"], [127, "name"], [128, "name"], [129, "name"], [130, "name"], [131, "name"], [132, "name"], [133, "name"], [134, "name"], [135, "name"], [136, "name"], [137, "name"], [138, "name"], [139, "name"], [140, "name"], [141, "name"], [142, "name"], [143, "name"], [144, "name"], [145, "name"], [146, "name"], [151, "name"], [152, "name"], [187, "name"], [187, "id1"], [187, "id5"], [187, "id9"], [192, "name"], [194, "name"], [195, "name"], [196, "name"], [197, "name"], [198, "name"], [199, "name"], [200, "name"], [201, "name"], [202, "name"], [203, "name"], [204, "name"]], "SYNOPSIS": [[8, "synopsis"], [9, "synopsis"], [11, "synopsis"], [12, "synopsis"], [13, "synopsis"], [14, "synopsis"], [15, "synopsis"], [16, "synopsis"], [17, "synopsis"], [18, "synopsis"], [19, "synopsis"], [20, "synopsis"], [21, "synopsis"], [22, "synopsis"], [23, "synopsis"], [24, "synopsis"], [25, "synopsis"], [26, "synopsis"], [27, "synopsis"], [27, "id2"], [27, "id5"], [27, "id8"], [27, "id11"], [27, "id14"], [27, "id17"], [27, "id20"], [27, "id23"], [27, "id27"], [27, "id30"], [27, "id34"], [27, "id37"], [27, "id41"], [27, "id46"], [27, "id49"], [27, "id52"], [27, "id55"], [27, "id58"], [27, "id61"], [27, "id65"], [27, "id68"], [27, "id71"], [27, "id74"], [27, "id77"], [27, "id80"], [27, "id85"], [27, "id89"], [27, "id92"], [27, "id97"], [27, "id100"], [27, "id103"], [27, "id106"], [27, "id109"], [27, "id112"], [27, "id115"], [27, "id118"], [27, "id121"], [27, "id124"], [27, "id127"], [27, "id130"], [27, "id133"], [27, "id136"], [27, "id139"], [27, "id142"], [27, "id145"], [27, "id148"], [27, "id151"], [27, "id154"], [27, "id157"], [27, "id160"], [27, "id163"], [27, "id166"], [27, "id169"], [27, "id172"], [27, "id175"], [27, "id178"], [27, "id181"], [27, "id184"], [27, "id187"], [27, "id190"], [27, "id194"], [27, "id199"], [27, "id202"], [27, "id205"], [27, "id209"], [27, "id213"], [27, "id216"], [27, "id219"], [27, "id222"], [27, "id225"], [27, "id228"], [27, "id231"], [27, "id234"], [27, "id237"], [27, "id240"], [27, "id243"], [27, "id246"], [27, "id249"], [27, "id252"], [27, "id255"], [27, "id258"], [27, "id261"], [27, "id266"], [27, "id269"], [27, "id273"], [27, "id277"], [27, "id281"], [27, "id286"], [27, "id290"], [27, "id295"], [27, "id300"], [27, "id304"], [27, "id307"], [27, "id311"], [27, "id314"], [27, "id319"], [27, "id324"], [27, "id327"], [27, "id330"], [27, "id333"], [27, "id336"], [27, "id339"], [27, "id342"], [27, "id345"], [27, "id348"], [27, "id351"], [27, "id354"], [28, "synopsis"], [29, "synopsis"], [31, "synopsis"], [38, "synopsis"], [38, "id2"], [38, "id6"], [38, "id10"], [38, "id15"], [38, "id19"], [38, "id23"], [38, "id27"], [38, "id31"], [38, "id36"], [38, "id41"], [38, "id45"], [38, "id49"], [38, "id53"], [38, "id57"], [38, "id60"], [38, "id63"], [38, "id66"], [38, "id70"], [38, "id73"], [38, "id76"], [38, "id79"], [38, "id82"], [38, "id86"], [38, "id89"], [38, "id93"], [38, "id96"], [38, "id101"], [38, "id106"], [38, "id109"], [38, "id112"], [38, "id115"], [38, "id118"], [38, "id121"], [38, "id125"], [38, "id128"], [38, "id131"], [38, "id134"], [38, "id137"], [38, "id140"], [38, "id145"], [38, "id149"], [38, "id152"], [38, "id157"], [38, "id160"], [38, "id163"], [38, "id166"], [38, "id169"], [38, "id172"], [38, "id175"], [38, "id178"], [38, "id181"], [38, "id184"], [38, "id187"], [38, "id190"], [38, "id193"], [38, "id196"], [38, "id199"], [38, "id202"], [38, "id205"], [38, "id208"], [38, "id211"], [38, "id214"], [38, "id217"], [38, "id220"], [38, "id223"], [38, "id226"], [38, "id229"], [38, "id232"], [38, "id235"], [38, "id238"], [38, "id241"], [38, "id244"], [38, "id247"], [38, "id250"], [38, "id254"], [38, "id259"], [38, "id262"], [38, "id265"], [38, "id269"], [38, "id273"], [38, "id276"], [38, "id279"], [38, "id282"], [38, "id285"], [38, "id288"], [38, "id291"], [38, "id294"], [38, "id297"], [38, "id300"], [38, "id303"], [38, "id306"], [38, "id309"], [38, "id312"], [38, "id315"], [38, "id318"], [38, "id321"], [38, "id326"], [38, "id329"], [38, "id333"], [38, "id337"], [38, "id341"], [38, "id346"], [38, "id350"], [38, "id355"], [38, "id360"], [38, "id364"], [38, "id367"], [38, "id371"], [38, "id374"], [38, "id379"], [38, "id384"], [38, "id387"], [38, "id390"], [38, "id393"], [38, "id396"], [38, "id399"], [38, "id402"], [38, "id405"], [38, "id408"], [38, "id411"], [38, "id414"], [38, "id417"], [38, "id421"], [38, "id425"], [38, "id429"], [38, "id433"], [38, "id437"], [38, "id441"], [39, "synopsis"], [40, "synopsis"], [41, "synopsis"], [42, "synopsis"], [43, "synopsis"], [44, "synopsis"], [45, "synopsis"], [46, "synopsis"], [47, "synopsis"], [48, "synopsis"], [49, "synopsis"], [50, "synopsis"], [51, "synopsis"], [52, "synopsis"], [53, "synopsis"], [54, "synopsis"], [55, "synopsis"], [56, "synopsis"], [57, "synopsis"], [58, "synopsis"], [59, "synopsis"], [60, "synopsis"], [61, "synopsis"], [62, "synopsis"], [63, "synopsis"], [64, "synopsis"], [65, "synopsis"], [66, "synopsis"], [67, "synopsis"], [68, "synopsis"], [69, "synopsis"], [70, "synopsis"], [71, "synopsis"], [72, "synopsis"], [73, "synopsis"], [74, "synopsis"], [75, "synopsis"], [76, "synopsis"], [77, "synopsis"], [78, "synopsis"], [79, "synopsis"], [80, "synopsis"], [81, "synopsis"], [82, "synopsis"], [83, "synopsis"], [84, "synopsis"], [85, "synopsis"], [86, "synopsis"], [87, "synopsis"], [88, "synopsis"], [89, "synopsis"], [90, "synopsis"], [91, "synopsis"], [92, "synopsis"], [93, "synopsis"], [94, "synopsis"], [95, "synopsis"], [96, "synopsis"], [97, "synopsis"], [98, "synopsis"], [99, "synopsis"], [100, "synopsis"], [101, "synopsis"], [102, "synopsis"], [103, "synopsis"], [104, "synopsis"], [105, "synopsis"], [106, "synopsis"], [107, "synopsis"], [108, "synopsis"], [109, "synopsis"], [110, "synopsis"], [111, "synopsis"], [112, "synopsis"], [113, "synopsis"], [114, "synopsis"], [115, "synopsis"], [116, "synopsis"], [117, "synopsis"], [118, "synopsis"], [119, "synopsis"], [120, "synopsis"], [121, "synopsis"], [122, "synopsis"], [123, "synopsis"], [124, "synopsis"], [125, "synopsis"], [126, "synopsis"], [127, "synopsis"], [128, "synopsis"], [129, "synopsis"], [130, "synopsis"], [131, "synopsis"], [132, "synopsis"], [133, "synopsis"], [134, "synopsis"], [135, "synopsis"], [136, "synopsis"], [137, "synopsis"], [138, "synopsis"], [139, "synopsis"], [140, "synopsis"], [141, "synopsis"], [142, "synopsis"], [143, "synopsis"], [144, "synopsis"], [145, "synopsis"], [146, "synopsis"], [151, "synopsis"], [152, "synopsis"], [187, "synopsis"], [187, "id2"], [187, "id6"], [187, "id10"], [192, "synopsis"], [194, "synopsis"], [195, "synopsis"], [196, "synopsis"], [197, "synopsis"], [198, "synopsis"], [199, "synopsis"], [200, "synopsis"], [201, "synopsis"], [202, "synopsis"], [203, "synopsis"], [204, "synopsis"]], "DESCRIPTION": [[8, "description"], [9, "description"], [11, "description"], [12, "description"], [13, "description"], [14, "description"], [15, "description"], [16, "description"], [17, "description"], [18, "description"], [19, "description"], [20, "description"], [21, "description"], [22, "description"], [23, "description"], [24, "description"], [25, "description"], [26, "description"], [27, "description"], [27, "id3"], [27, "id6"], [27, "id9"], [27, "id12"], [27, "id15"], [27, "id18"], [27, "id21"], [27, "id24"], [27, "id28"], [27, "id31"], [27, "id35"], [27, "id38"], [27, "id42"], [27, "id47"], [27, "id50"], [27, "id53"], [27, "id56"], [27, "id59"], [27, "id62"], [27, "id66"], [27, "id69"], [27, "id72"], [27, "id75"], [27, "id78"], [27, "id81"], [27, "id86"], [27, "id90"], [27, "id93"], [27, "id98"], [27, "id101"], [27, "id104"], [27, "id107"], [27, "id110"], [27, "id113"], [27, "id116"], [27, "id119"], [27, "id122"], [27, "id125"], [27, "id128"], [27, "id131"], [27, "id134"], [27, "id137"], [27, "id140"], [27, "id143"], [27, "id146"], [27, "id149"], [27, "id152"], [27, "id155"], [27, "id158"], [27, "id161"], [27, "id164"], [27, "id167"], [27, "id170"], [27, "id173"], [27, "id176"], [27, "id179"], [27, "id182"], [27, "id185"], [27, "id188"], [27, "id191"], [27, "id195"], [27, "id200"], [27, "id203"], [27, "id206"], [27, "id210"], [27, "id214"], [27, "id217"], [27, "id220"], [27, "id223"], [27, "id226"], [27, "id229"], [27, "id232"], [27, "id235"], [27, "id238"], [27, "id241"], [27, "id244"], [27, "id247"], [27, "id250"], [27, "id253"], [27, "id256"], [27, "id259"], [27, "id262"], [27, "id267"], [27, "id270"], [27, "id274"], [27, "id278"], [27, "id282"], [27, "id287"], [27, "id291"], [27, "id296"], [27, "id301"], [27, "id305"], [27, "id308"], [27, "id312"], [27, "id315"], [27, "id320"], [27, "id325"], [27, "id328"], [27, "id331"], [27, "id334"], [27, "id337"], [27, "id340"], [27, "id343"], [27, "id346"], [27, "id349"], [27, "id352"], [27, "id355"], [28, "description"], [29, "description"], [31, "description"], [38, "description"], [38, "id3"], [38, "id7"], [38, "id11"], [38, "id16"], [38, "id20"], [38, "id24"], [38, "id28"], [38, "id32"], [38, "id37"], [38, "id42"], [38, "id46"], [38, "id50"], [38, "id54"], [38, "id58"], [38, "id61"], [38, "id64"], [38, "id67"], [38, "id71"], [38, "id74"], [38, "id77"], [38, "id80"], [38, "id83"], [38, "id87"], [38, "id90"], [38, "id94"], [38, "id97"], [38, "id102"], [38, "id107"], [38, "id110"], [38, "id113"], [38, "id116"], [38, "id119"], [38, "id122"], [38, "id126"], [38, "id129"], [38, "id132"], [38, "id135"], [38, "id138"], [38, "id141"], [38, "id146"], [38, "id150"], [38, "id153"], [38, "id158"], [38, "id161"], [38, "id164"], [38, "id167"], [38, "id170"], [38, "id173"], [38, "id176"], [38, "id179"], [38, "id182"], [38, "id185"], [38, "id188"], [38, "id191"], [38, "id194"], [38, "id197"], [38, "id200"], [38, "id203"], [38, "id206"], [38, "id209"], [38, "id212"], [38, "id215"], [38, "id218"], [38, "id221"], [38, "id224"], [38, "id227"], [38, "id230"], [38, "id233"], [38, "id236"], [38, "id239"], [38, "id242"], [38, "id245"], [38, "id248"], [38, "id251"], [38, "id255"], [38, "id260"], [38, "id263"], [38, "id266"], [38, "id270"], [38, "id274"], [38, "id277"], [38, "id280"], [38, "id283"], [38, "id286"], [38, "id289"], [38, "id292"], [38, "id295"], [38, "id298"], [38, "id301"], [38, "id304"], [38, "id307"], [38, "id310"], [38, "id313"], [38, "id316"], [38, "id319"], [38, "id322"], [38, "id327"], [38, "id330"], [38, "id334"], [38, "id338"], [38, "id342"], [38, "id347"], [38, "id351"], [38, "id356"], [38, "id361"], [38, "id365"], [38, "id368"], [38, "id372"], [38, "id375"], [38, "id380"], [38, "id385"], [38, "id388"], [38, "id391"], [38, "id394"], [38, "id397"], [38, "id400"], [38, "id403"], [38, "id406"], [38, "id409"], [38, "id412"], [38, "id415"], [38, "id418"], [38, "id422"], [38, "id426"], [38, "id430"], [38, "id434"], [38, "id438"], [38, "id442"], [39, "description"], [40, "description"], [41, "description"], [42, "description"], [43, "description"], [44, "description"], [45, "description"], [46, "description"], [47, "description"], [48, "description"], [49, "description"], [50, "description"], [51, "description"], [52, "description"], [53, "description"], [54, "description"], [55, "description"], [56, "description"], [57, "description"], [58, "description"], [59, "description"], [60, "description"], [61, "description"], [62, "description"], [63, "description"], [64, "description"], [65, "description"], [66, "description"], [67, "description"], [68, "description"], [69, "description"], [70, "description"], [71, "description"], [72, "description"], [73, "description"], [74, "description"], [75, "description"], [76, "description"], [77, "description"], [78, "description"], [79, "description"], [80, "description"], [81, "description"], [82, "description"], [83, "description"], [84, "description"], [85, "description"], [86, "description"], [87, "description"], [88, "description"], [89, "description"], [90, "description"], [91, "description"], [92, "description"], [93, "description"], [94, "description"], [95, "description"], [96, "description"], [97, "description"], [98, "description"], [99, "description"], [100, "description"], [101, "description"], [102, "description"], [103, "description"], [104, "description"], [105, "description"], [106, "description"], [107, "description"], [108, "description"], [109, "description"], [110, "description"], [111, "description"], [112, "description"], [113, "description"], [114, "description"], [115, "description"], [116, "description"], [117, "description"], [118, "description"], [119, "description"], [120, "description"], [121, "description"], [122, "description"], [123, "description"], [124, "description"], [125, "description"], [126, "description"], [127, "description"], [128, "description"], [129, "description"], [130, "description"], [131, "description"], [132, "description"], [133, "description"], [134, "description"], [135, "description"], [136, "description"], [137, "description"], [138, "description"], [139, "description"], [140, "description"], [141, "description"], [142, "description"], [143, "description"], [144, "description"], [145, "description"], [146, "description"], [151, "description"], [152, "description"], [187, "description"], [187, "id3"], [187, "id7"], [187, "id11"], [192, "description"], [194, "description"], [195, "description"], [196, "description"], [197, "description"], [198, "description"], [199, "description"], [200, "description"], [201, "description"], [202, "description"], [203, "description"], [204, "description"]], "OPTIONS": [[8, "options"], [9, "options"], [11, "options"], [12, "options"], [13, "options"], [14, "options"], [15, "options"], [16, "options"], [17, "options"], [18, "options"], [19, "options"], [20, "options"], [21, "options"], [22, "options"], [23, "options"], [24, "options"], [25, "options"], [26, "options"], [27, "options"], [27, "id25"], [27, "id32"], [27, "id39"], [27, "id44"], [27, "id63"], [27, "id83"], [27, "id87"], [27, "id95"], [27, "id192"], [27, "id197"], [27, "id207"], [27, "id211"], [27, "id264"], [27, "id271"], [27, "id275"], [27, "id279"], [27, "id284"], [27, "id288"], [27, "id293"], [27, "id298"], [27, "id302"], [27, "id309"], [27, "id317"], [27, "id322"], [28, "options"], [29, "options"], [31, "options"], [38, "options"], [38, "id4"], [38, "id8"], [38, "id13"], [38, "id17"], [38, "id21"], [38, "id25"], [38, "id29"], [38, "id34"], [38, "id39"], [38, "id43"], [38, "id47"], [38, "id51"], [38, "id55"], [38, "id68"], [38, "id84"], [38, "id91"], [38, "id99"], [38, "id104"], [38, "id123"], [38, "id143"], [38, "id147"], [38, "id155"], [38, "id252"], [38, "id257"], [38, "id267"], [38, "id271"], [38, "id324"], [38, "id331"], [38, "id335"], [38, "id339"], [38, "id344"], [38, "id348"], [38, "id353"], [38, "id358"], [38, "id362"], [38, "id369"], [38, "id377"], [38, "id382"], [38, "id419"], [38, "id423"], [38, "id427"], [38, "id431"], [38, "id435"], [38, "id439"], [38, "id443"], [42, "options"], [47, "options"], [49, "options"], [51, "options"], [52, "options"], [58, "options"], [64, "options"], [65, "options"], [67, "options"], [99, "options"], [100, "options"], [103, "options"], [104, "options"], [121, "options"], [123, "options"], [124, "options"], [125, "options"], [126, "options"], [127, "options"], [128, "options"], [129, "options"], [130, "options"], [132, "options"], [134, "options"], [135, "options"], [151, "options"], [152, "options"], [187, "options"], [187, "id4"], [187, "id8"], [187, "id12"], [192, "options"], [194, "options"], [195, "options"], [196, "options"], [197, "options"], [198, "options"], [199, "options"], [200, "options"], [201, "options"], [202, "options"], [203, "options"], [204, "options"]], "EXAMPLES": [[9, "examples"], [12, "examples"], [18, "examples"], [19, "examples"], [27, "examples"], [27, "id43"], [27, "id82"], [27, "id94"], [27, "id196"], [27, "id263"], [27, "id283"], [27, "id292"], [27, "id297"], [27, "id316"], [27, "id321"], [38, "examples"], [38, "id12"], [38, "id33"], [38, "id38"], [38, "id98"], [38, "id103"], [38, "id142"], [38, "id154"], [38, "id256"], [38, "id323"], [38, "id343"], [38, "id352"], [38, "id357"], [38, "id376"], [38, "id381"], [51, "examples"], [52, "examples"], [64, "examples"], [67, "examples"], [100, "examples"], [121, "examples"], [126, "examples"], [128, "examples"], [129, "examples"], [134, "examples"], [135, "examples"]], "add_POT.pl": [[27, "add-pot-pl"], [38, "add-pot-pl"]], "add_pot_generic.sh": [[27, "add-pot-generic-sh"], [38, "add-pot-generic-sh"]], "calc_density_generic.sh": [[27, "calc-density-generic-sh"], [38, "calc-density-generic-sh"]], "calc_kbint.sh": [[27, "calc-kbint-sh"], [38, "calc-kbint-sh"]], "calc_pressure_gromacs.sh": [[27, "calc-pressure-gromacs-sh"], [38, "calc-pressure-gromacs-sh"]], "calc_pressure_lammps.sh": [[27, "calc-pressure-lammps-sh"], [38, "calc-pressure-lammps-sh"]], "calc_rdf_generic.sh": [[27, "calc-rdf-generic-sh"], [38, "calc-rdf-generic-sh"]], "calc_target_rdf_generic.sh": [[27, "calc-target-rdf-generic-sh"], [38, "calc-target-rdf-generic-sh"]], "check_csg_xml.py": [[27, "check-csg-xml-py"], [38, "check-csg-xml-py"]], "clean_generic.sh": [[27, "clean-generic-sh"], [38, "clean-generic-sh"]], "cma_processor.py": [[27, "cma-processor-py"], [38, "cma-processor-py"]], "convergence_check_default.sh": [[27, "convergence-check-default-sh"], [38, "convergence-check-default-sh"]], "dist_adjust.pl": [[27, "dist-adjust-pl"], [38, "dist-adjust-pl"]], "dist_boltzmann_invert.pl": [[27, "dist-boltzmann-invert-pl"], [38, "dist-boltzmann-invert-pl"]], "dummy.sh": [[27, "dummy-sh"], [38, "dummy-sh"]], "functions_common.sh": [[27, "functions-common-sh"], [38, "functions-common-sh"]], "functions_dlpoly.sh": [[27, "functions-dlpoly-sh"], [38, "functions-dlpoly-sh"]], "functions_genericsim.sh": [[27, "functions-genericsim-sh"], [38, "functions-genericsim-sh"]], "functions_gromacs.sh": [[27, "functions-gromacs-sh"], [38, "functions-gromacs-sh"]], "iie.py": [[27, "iie-py"], [38, "iie-py"]], "imc_stat_generic.sh": [[27, "imc-stat-generic-sh"], [38, "imc-stat-generic-sh"]], "initialize_step_generic.sh": [[27, "initialize-step-generic-sh"], [38, "initialize-step-generic-sh"]], "initialize_step_genericsim.sh": [[27, "initialize-step-genericsim-sh"], [38, "initialize-step-genericsim-sh"]], "initialize_step_optimizer.sh": [[27, "initialize-step-optimizer-sh"], [38, "initialize-step-optimizer-sh"]], "initialize_step_re.sh": [[27, "initialize-step-re-sh"], [38, "initialize-step-re-sh"]], "inverse.sh": [[27, "inverse-sh"], [38, "inverse-sh"]], "kbibi_ramp_correction.pl": [[27, "kbibi-ramp-correction-pl"], [38, "kbibi-ramp-correction-pl"]], "lj_126.pl": [[27, "lj-126-pl"], [38, "lj-126-pl"]], "merge_tables.pl": [[27, "merge-tables-pl"], [38, "merge-tables-pl"]], "optimizer_parameters_to_potential.sh": [[27, "optimizer-parameters-to-potential-sh"], [38, "optimizer-parameters-to-potential-sh"]], "optimizer_prepare_state.sh": [[27, "optimizer-prepare-state-sh"], [38, "optimizer-prepare-state-sh"]], "optimizer_state_to_mapping.sh": [[27, "optimizer-state-to-mapping-sh"], [38, "optimizer-state-to-mapping-sh"]], "optimizer_state_to_potentials.sh": [[27, "optimizer-state-to-potentials-sh"], [38, "optimizer-state-to-potentials-sh"]], "optimizer_target_density.sh": [[27, "optimizer-target-density-sh"], [38, "optimizer-target-density-sh"]], "optimizer_target_pressure.sh": [[27, "optimizer-target-pressure-sh"], [38, "optimizer-target-pressure-sh"]], "optimizer_target_rdf.sh": [[27, "optimizer-target-rdf-sh"], [38, "optimizer-target-rdf-sh"]], "post_add.sh": [[27, "post-add-sh"], [38, "post-add-sh"]], "post_add_single.sh": [[27, "post-add-single-sh"], [38, "post-add-single-sh"]], "post_update_generic.sh": [[27, "post-update-generic-sh"], [38, "post-update-generic-sh"]], "post_update_generic_single.sh": [[27, "post-update-generic-single-sh"], [38, "post-update-generic-single-sh"]], "post_update_re_single.sh": [[27, "post-update-re-single-sh"], [38, "post-update-re-single-sh"]], "postadd_acc_convergence.sh": [[27, "postadd-acc-convergence-sh"], [38, "postadd-acc-convergence-sh"]], "postadd_average.sh": [[27, "postadd-average-sh"], [38, "postadd-average-sh"]], "postadd_compress.sh": [[27, "postadd-compress-sh"], [38, "postadd-compress-sh"]], "postadd_convergence.sh": [[27, "postadd-convergence-sh"], [38, "postadd-convergence-sh"]], "postadd_copyback.sh": [[27, "postadd-copyback-sh"], [38, "postadd-copyback-sh"]], "postadd_dummy.sh": [[27, "postadd-dummy-sh"], [38, "postadd-dummy-sh"]], "postadd_overwrite.sh": [[27, "postadd-overwrite-sh"], [38, "postadd-overwrite-sh"]], "postadd_plot.sh": [[27, "postadd-plot-sh"], [38, "postadd-plot-sh"]], "postadd_shift.sh": [[27, "postadd-shift-sh"], [38, "postadd-shift-sh"]], "postadd_smooth_at_cut_off.sh": [[27, "postadd-smooth-at-cut-off-sh"], [38, "postadd-smooth-at-cut-off-sh"]], "postupd_addlj.sh": [[27, "postupd-addlj-sh"], [38, "postupd-addlj-sh"]], "postupd_cibi_correction.sh": [[27, "postupd-cibi-correction-sh"], [38, "postupd-cibi-correction-sh"]], "postupd_extrapolate.sh": [[27, "postupd-extrapolate-sh"], [38, "postupd-extrapolate-sh"]], "postupd_ibi.sh": [[27, "postupd-ibi-sh"], [38, "postupd-ibi-sh"]], "postupd_kbibi_correction.sh": [[27, "postupd-kbibi-correction-sh"], [38, "postupd-kbibi-correction-sh"]], "postupd_pressure.sh": [[27, "postupd-pressure-sh"], [38, "postupd-pressure-sh"]], "postupd_scale.sh": [[27, "postupd-scale-sh"], [38, "postupd-scale-sh"]], "postupd_smooth.sh": [[27, "postupd-smooth-sh"], [38, "postupd-smooth-sh"]], "postupd_splinesmooth.sh": [[27, "postupd-splinesmooth-sh"], [38, "postupd-splinesmooth-sh"]], "potential_extrapolate.sh": [[27, "potential-extrapolate-sh"], [38, "potential-extrapolate-sh"]], "potential_shift.pl": [[27, "potential-shift-pl"], [38, "potential-shift-pl"]], "potential_to_dlpoly.sh": [[27, "potential-to-dlpoly-sh"], [38, "potential-to-dlpoly-sh"]], "potential_to_generic.sh": [[27, "potential-to-generic-sh"], [38, "potential-to-generic-sh"]], "potential_to_gromacs.sh": [[27, "potential-to-gromacs-sh"], [38, "potential-to-gromacs-sh"]], "potential_to_lammps.sh": [[27, "potential-to-lammps-sh"], [38, "potential-to-lammps-sh"]], "potentials_to_dlpoly.sh": [[27, "potentials-to-dlpoly-sh"], [38, "potentials-to-dlpoly-sh"]], "potentials_to_generic.sh": [[27, "potentials-to-generic-sh"], [38, "potentials-to-generic-sh"]], "pre_update_re.sh": [[27, "pre-update-re-sh"], [38, "pre-update-re-sh"]], "prepare_generic.sh": [[27, "prepare-generic-sh"], [38, "prepare-generic-sh"]], "prepare_generic_single.sh": [[27, "prepare-generic-single-sh"], [38, "prepare-generic-single-sh"]], "prepare_iie.sh": [[27, "prepare-iie-sh"], [38, "prepare-iie-sh"]], "prepare_imc.sh": [[27, "prepare-imc-sh"], [38, "prepare-imc-sh"]], "prepare_optimizer.sh": [[27, "prepare-optimizer-sh"], [38, "prepare-optimizer-sh"]], "prepare_optimizer_single.sh": [[27, "prepare-optimizer-single-sh"], [38, "prepare-optimizer-single-sh"]], "prepare_re.sh": [[27, "prepare-re-sh"], [38, "prepare-re-sh"]], "pressure_cor_simple.pl": [[27, "pressure-cor-simple-pl"], [38, "pressure-cor-simple-pl"]], "pressure_cor_wjk.pl": [[27, "pressure-cor-wjk-pl"], [38, "pressure-cor-wjk-pl"]], "resample_target.sh": [[27, "resample-target-sh"], [38, "resample-target-sh"]], "run_genericsim.sh": [[27, "run-genericsim-sh"], [38, "run-genericsim-sh"]], "run_gromacs.sh": [[27, "run-gromacs-sh"], [38, "run-gromacs-sh"]], "simplex_downhill_processor.pl": [[27, "simplex-downhill-processor-pl"], [38, "simplex-downhill-processor-pl"]], "table_average.sh": [[27, "table-average-sh"], [38, "table-average-sh"]], "table_change_flag.sh": [[27, "table-change-flag-sh"], [38, "table-change-flag-sh"]], "table_combine.pl": [[27, "table-combine-pl"], [38, "table-combine-pl"]], "table_dummy.sh": [[27, "table-dummy-sh"], [38, "table-dummy-sh"]], "table_extrapolate.pl": [[27, "table-extrapolate-pl"], [38, "table-extrapolate-pl"]], "table_functional.sh": [[27, "table-functional-sh"], [38, "table-functional-sh"]], "table_get_value.pl": [[27, "table-get-value-pl"], [38, "table-get-value-pl"]], "table_integrate.pl": [[27, "table-integrate-pl"], [38, "table-integrate-pl"]], "table_linearop.pl": [[27, "table-linearop-pl"], [38, "table-linearop-pl"]], "table_scale.pl": [[27, "table-scale-pl"], [38, "table-scale-pl"]], "table_smooth.pl": [[27, "table-smooth-pl"], [38, "table-smooth-pl"]], "table_smooth_at_cut_off.py": [[27, "table-smooth-at-cut-off-py"], [38, "table-smooth-at-cut-off-py"]], "table_switch_border.pl": [[27, "table-switch-border-pl"], [38, "table-switch-border-pl"]], "table_to_tab.pl": [[27, "table-to-tab-pl"], [38, "table-to-tab-pl"]], "table_to_xvg.pl": [[27, "table-to-xvg-pl"], [38, "table-to-xvg-pl"]], "tables_jackknife.pl": [[27, "tables-jackknife-pl"], [38, "tables-jackknife-pl"]], "tag_file.sh": [[27, "tag-file-sh"], [38, "tag-file-sh"]], "update_ibi.sh": [[27, "update-ibi-sh"], [38, "update-ibi-sh"]], "update_ibi_pot.pl": [[27, "update-ibi-pot-pl"], [38, "update-ibi-pot-pl"]], "update_ibi_single.sh": [[27, "update-ibi-single-sh"], [38, "update-ibi-single-sh"]], "update_iie.sh": [[27, "update-iie-sh"], [38, "update-iie-sh"]], "update_imc.sh": [[27, "update-imc-sh"], [38, "update-imc-sh"]], "update_imc_single.sh": [[27, "update-imc-single-sh"], [38, "update-imc-single-sh"]], "update_optimizer.sh": [[27, "update-optimizer-sh"], [38, "update-optimizer-sh"]], "update_optimizer_single.sh": [[27, "update-optimizer-single-sh"], [38, "update-optimizer-single-sh"]], "update_re.sh": [[27, "update-re-sh"], [38, "update-re-sh"]], "CSG Manual": [[32, "csg-manual"]], "Citations": [[32, "citations"]], "Development": [[32, "development"]], "Copyright": [[32, "copyright"]], "Mapping files": [[33, "mapping-files"]], "Verification of a mapping": [[33, "verification-of-a-mapping"]], "Advanced topology handling": [[33, "advanced-topology-handling"]], "Trajectories": [[33, "trajectories"]], "Setting files": [[33, "setting-files"]], "Table formats": [[33, "table-formats"]], "Introduction": [[34, "introduction"], [154, "Introduction"], [193, "introduction"]], "Methods": [[36, "methods"]], "Boltzmann Inversion": [[36, "boltzmann-inversion"]], "Generating exclusion lists": [[36, "generating-exclusion-lists"]], "Statistical analysis": [[36, "statistical-analysis"]], "Distribution functions and tabulated potentials": [[36, "distribution-functions-and-tabulated-potentials"]], "Correlation analysis": [[36, "correlation-analysis"]], "Force matching": [[36, "force-matching"]], "Program input": [[36, "program-input"]], "Program output": [[36, "program-output"]], "Integration and extrapolation of .force files": [[36, "integration-and-extrapolation-of-force-files"]], "Three-body Stillinger-Weber interactions": [[36, "three-body-stillinger-weber-interactions"], [147, "three-body-stillinger-weber-interactions"]], "Iterative methods": [[36, "iterative-methods"], [147, "iterative-methods"]], "Iterative workflow control": [[36, "iterative-workflow-control"]], "How to start:": [[36, "how-to-start"]], "Preparing the run": [[36, "preparing-the-run"]], "Starting the iterative process": [[36, "starting-the-iterative-process"]], "Restarting and continuing": [[36, "restarting-and-continuing"]], "Iterative Boltzmann Inversion": [[36, "iterative-boltzmann-inversion"], [147, "iterative-boltzmann-inversion"]], "Input preparation": [[36, "input-preparation"]], "Inverse Monte Carlo": [[36, "inverse-monte-carlo"], [147, "inverse-monte-carlo"]], "General considerations": [[36, "general-considerations"], [36, "id5"], [36, "id6"]], "Correlation groups": [[36, "correlation-groups"]], "Regularization": [[36, "regularization"]], "Internal degrees of freedom": [[36, "internal-degrees-of-freedom"]], "Iterative Integral Equation methods": [[36, "iterative-integral-equation-methods"], [147, "iterative-integral-equation-methods"]], "Closure and optimization method": [[36, "closure-and-optimization-method"]], "Pressure constraint": [[36, "pressure-constraint"]], "Other options": [[36, "other-options"]], "Relative Entropy": [[36, "relative-entropy"], [147, "relative-entropy"]], "Potential function and parameters": [[36, "potential-function-and-parameters"]], "Update scaling parameter": [[36, "update-scaling-parameter"]], "Statistical averaging of parameters": [[36, "statistical-averaging-of-parameters"]], "Pressure correction": [[36, "pressure-correction"]], "Simple pressure correction": [[36, "simple-pressure-correction"]], "Advanced pressure correction": [[36, "advanced-pressure-correction"]], "Kirkwood-Buff correction": [[36, "kirkwood-buff-correction"]], "Runtime optimization": [[36, "runtime-optimization"]], "Coordination Iterative Boltzmann Inversion": [[36, "coordination-iterative-boltzmann-inversion"]], "Preparing coarse-grained runs": [[37, "preparing-coarse-grained-runs"]], "Preliminary note": [[37, "preliminary-note"]], "Generating a topology file for a coarse-grained run": [[37, "generating-a-topology-file-for-a-coarse-grained-run"]], "Post-processing of the potential": [[37, "post-processing-of-the-potential"]], "Clipping of poorly sampled regions": [[37, "clipping-of-poorly-sampled-regions"]], "Resampling": [[37, "resampling"]], "Extrapolation": [[37, "extrapolation"]], "Exporting the table": [[37, "exporting-the-table"]], "An example on non-bonded interactions": [[37, "an-example-on-non-bonded-interactions"]], "Alternatives": [[37, "alternatives"]], "Reference": [[38, "reference"], [151, "reference"], [187, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [187, "programs"]], "csg_boltzmann": [[38, "csg-boltzmann"]], "csg_call": [[38, "csg-call"]], "csg_density": [[38, "csg-density"]], "csg_dlptopol": [[38, "csg-dlptopol"]], "csg_dump": [[38, "csg-dump"]], "csg_fmatch": [[38, "csg-fmatch"]], "csg_gmxtopol": [[38, "csg-gmxtopol"]], "csg_imc_solve": [[38, "csg-imc-solve"]], "csg_inverse": [[38, "csg-inverse"]], "csg_map": [[38, "csg-map"]], "csg_property": [[38, "csg-property"]], "csg_resample": [[38, "csg-resample"]], "csg_reupdate": [[38, "csg-reupdate"]], "csg_stat": [[38, "csg-stat"]], "Mapping file": [[38, "mapping-file"]], "Topology file": [[38, "topology-file"]], "Settings file": [[38, "settings-file"]], "Scripts": [[38, "scripts"]], "csgapps": [[38, "csgapps"]], "csg_fluctuations": [[38, "csg-fluctuations"]], "csg_orientcorr": [[38, "csg-orientcorr"]], "csg_part_dist": [[38, "csg-part-dist"]], "csg_partial_rdf": [[38, "csg-partial-rdf"]], "csg_radii": [[38, "csg-radii"]], "csg_sphericalorder": [[38, "csg-sphericalorder"]], "csg_traj_force": [[38, "csg-traj-force"]], "Theoretical background": [[147, "theoretical-background"]], "Mapping": [[147, "mapping"]], "Boltzmann inversion": [[147, "boltzmann-inversion"]], "Separation of bonded and non-bonded degrees of freedom": [[147, "separation-of-bonded-and-non-bonded-degrees-of-freedom"]], "Regularization of Inverse Monte Carlo": [[147, "regularization-of-inverse-monte-carlo"]], "Force Matching": [[147, "force-matching"]], "Welcome to VOTCA\u2019s documentation!": [[149, "welcome-to-votca-s-documentation"]], "TOOLS Manual": [[150, "tools-manual"]], "votca_property": [[151, "votca-property"]], "Website and Documentation": [[153, "website-and-documentation"]], "Building the documentation and website locally": [[153, "building-the-documentation-and-website-locally"]], "Rebuilding the website after changes": [[153, "rebuilding-the-website-after-changes"]], "Editing existing pages": [[153, "editing-existing-pages"]], "Writing a new page": [[153, "writing-a-new-page"]], "Changing the theme": [[153, "changing-the-theme"]], "Publishing your changes": [[153, "publishing-your-changes"]], "More Advanced Stuff": [[153, "more-advanced-stuff"]], "DFT + GWBSE Energy Calculation Using CH4": [[154, "DFT-+-GWBSE-Energy-Calculation-Using-CH4"]], "Requirements": [[154, "Requirements"], [155, "Requirements"], [156, "Requirements"], [157, "Requirements"]], "Interacting with the XTP command line interface": [[154, "Interacting-with-the-XTP-command-line-interface"], [156, "Interacting-with-the-XTP-command-line-interface"], [157, "Interacting-with-the-XTP-command-line-interface"]], "Note": [[154, "Note"], [156, "Note"], [157, "Note"]], "Running a calculation with the default options": [[154, "Running-a-calculation-with-the-default-options"]], "Running a calculation using your own input file": [[154, "Running-a-calculation-using-your-own-input-file"]], "Partial Charges": [[154, "Partial-Charges"]], "Spectrum Calculation": [[154, "Spectrum-Calculation"]], "(Optional) Plot the spectrum": [[154, "(Optional)-Plot-the-spectrum"]], "Kinect Monte Carlo Simulations Using LAMMPS": [[155, "Kinect-Monte-Carlo-Simulations-Using-LAMMPS"]], "Setting the environment": [[155, "Setting-the-environment"], [156, "Setting-the-environment"], [157, "Setting-the-environment"]], "Notes": [[155, "Notes"]], "Site energies and pair energy differences": [[155, "Site-energies-and-pair-energy-differences"]], "Plotting the energies": [[155, "Plotting-the-energies"]], "Couplings histrogram": [[155, "Couplings-histrogram"]], "Plotting the coupling histogram": [[155, "Plotting-the-coupling-histogram"]], "KMC simulations of multiple holes or electrons in periodic boundary conditions": [[155, "KMC-simulations-of-multiple-holes-or-electrons-in-periodic-boundary-conditions"]], "QMMM workflow using GROMACS and VOTCA-XTP": [[156, "QMMM-workflow-using-GROMACS-and-VOTCA-XTP"]], "What is this tutorial about": [[156, "What-is-this-tutorial-about"], [157, "What-is-this-tutorial-about"]], "Generate the topology from the Gromacs file": [[156, "Generate-the-topology-from-the-Gromacs-file"], [157, "Generate-the-topology-from-the-Gromacs-file"]], "Check the mapping": [[156, "Check-the-mapping"], [157, "Check-the-mapping"]], "Neighborlist Calculation": [[156, "Neighborlist-Calculation"], [157, "Neighborlist-Calculation"]], "Read reorganization energies": [[156, "Read-reorganization-energies"], [157, "Read-reorganization-energies"]], "Compute site energy": [[156, "Compute-site-energy"], [157, "Compute-site-energy"]], "Site energy and pair energy analysis": [[156, "Site-energy-and-pair-energy-analysis"], [157, "Site-energy-and-pair-energy-analysis"]], "QM energy calculation": [[156, "QM-energy-calculation"], [157, "QM-energy-calculation"]], "QM calculation for pairs": [[156, "QM-calculation-for-pairs"], [157, "QM-calculation-for-pairs"]], "Coupling": [[156, "Coupling"]], "Coupling analysis": [[156, "Coupling-analysis"]], "QMMM calculations": [[156, "QMMM-calculations"]], "QMMM workflow using LAMMPS and VOTCA-XTP": [[157, "QMMM-workflow-using-LAMMPS-and-VOTCA-XTP"]], "QMMM Calculations": [[157, "QMMM-Calculations"]], "XTP Tutorials": [[158, "xtp-tutorials"]], "Architecture of votca-xtp": [[159, "architecture-of-votca-xtp"]], "How electronic structure calculations are run": [[159, "how-electronic-structure-calculations-are-run"]], "How options are parsed in xtp": [[159, "how-options-are-parsed-in-xtp"]], "How statefiles are parsed in": [[159, "how-statefiles-are-parsed-in"]], "How the cuda support works": [[159, "how-the-cuda-support-works"]], "How code is executed": [[159, "how-code-is-executed"]], "XTP Manual": [[160, "xtp-manual"]], "apdft": [[161, "apdft"]], "coupling": [[162, "coupling"]], "densityanalysis": [[163, "densityanalysis"]], "dftgwbse": [[164, "dftgwbse"]], "diabatization": [[165, "diabatization"]], "eanalyze": [[166, "eanalyze"]], "einternal": [[167, "einternal"]], "eqm": [[168, "eqm"]], "excitoncoupling": [[169, "excitoncoupling"]], "gencube": [[170, "gencube"]], "gpu_benchmark": [[171, "gpu-benchmark"]], "ianalyze": [[172, "ianalyze"]], "iexcitoncl": [[173, "iexcitoncl"]], "iqm": [[174, "iqm"]], "kmclifetime": [[175, "kmclifetime"]], "kmcmultiple": [[176, "kmcmultiple"]], "log2mps": [[177, "log2mps"]], "mapchecker": [[178, "mapchecker"]], "mol2orb": [[179, "mol2orb"]], "molpol": [[180, "molpol"]], "neighborlist": [[181, "neighborlist"]], "orb2fchk": [[182, "orb2fchk"]], "orb2mol": [[183, "orb2mol"]], "partialcharges": [[184, "partialcharges"]], "XTP ASE Interface": [[185, "xtp-ase-interface"]], "Environment variables": [[185, "environment-variables"]], "Option parser": [[185, "option-parser"]], "XTP calculator": [[185, "xtp-calculator"]], "Single Point Caclulation": [[185, "single-point-caclulation"]], "Geometry Optimization": [[185, "geometry-optimization"]], "qmmm": [[186, "qmmm"]], "xtp_autogen_mapping": [[187, "xtp-autogen-mapping"]], "xtp_basisset": [[187, "xtp-basisset"]], "xtp_update_mapfile": [[187, "xtp-update-mapfile"]], "xtp_qmmm2qm": [[187, "xtp-qmmm2qm"]], "xtp_modify_jobfile": [[187, "xtp-modify-jobfile"]], "spectrum": [[188, "spectrum"]], "Theory and Background": [[189, "theory-and-background"]], "DFT and GW-BSE": [[189, "dft-and-gw-bse"]], "Hopping transport": [[189, "hopping-transport"]], "vaverage": [[190, "vaverage"]], "Workflow and Calculator Structure": [[191, "workflow-and-calculator-structure"]], "xtp_map": [[195, "xtp-map"]], "help": [[195, "help"], [198, "help"], [201, "help"], [203, "help"]], "xtp_parallel": [[198, "xtp-parallel"]], "xtp_run": [[201, "xtp-run"]], "xtp_tools": [[203, "xtp-tools"]]}, "indexentries": {"votcashare": [[185, "index-0"]], "environment variable": [[185, "index-0"]]}}) \ No newline at end of file diff --git a/tools/reference.html b/tools/reference.html index 7fb3e373a..6b3113e91 100644 --- a/tools/reference.html +++ b/tools/reference.html @@ -153,7 +153,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)

+votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)

Helper for parsing XML files

diff --git a/tools/votca_property.html b/tools/votca_property.html index ab301c149..d335a984a 100644 --- a/tools/votca_property.html +++ b/tools/votca_property.html @@ -135,7 +135,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)

+votca_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)

Helper for parsing XML files

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html index 308af4ef8..9b0962249 100644 --- a/xtp-tutorials/DFTGWBSE_ENERGY.html +++ b/xtp-tutorials/DFTGWBSE_ENERGY.html @@ -436,7 +436,7 @@

Interacting with the XTP command line interfaceSite energies and pair energy differencesKMC simulations of multiple holes or electrons in periodic boundary conditio please submit bugs to https://github.com/votca/votca/issues -xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09) +xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12) Initializing calculator ... kmcmultiple diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb index 16ab2d039..878333290 100644 --- a/xtp-tutorials/LAMMPS_KMC.ipynb +++ b/xtp-tutorials/LAMMPS_KMC.ipynb @@ -35,10 +35,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:49.014059Z", - "iopub.status.busy": "2023-09-29T05:22:49.013422Z", - "iopub.status.idle": "2023-09-29T05:22:50.998922Z", - "shell.execute_reply": "2023-09-29T05:22:50.997715Z" + "iopub.execute_input": "2023-10-06T05:18:37.937975Z", + "iopub.status.busy": "2023-10-06T05:18:37.937351Z", + "iopub.status.idle": "2023-10-06T05:18:39.912458Z", + "shell.execute_reply": "2023-10-06T05:18:39.911468Z" } }, "outputs": [ @@ -91,10 +91,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:51.004790Z", - "iopub.status.busy": "2023-09-29T05:22:51.004553Z", - "iopub.status.idle": "2023-09-29T05:22:52.312112Z", - "shell.execute_reply": "2023-09-29T05:22:52.310768Z" + "iopub.execute_input": "2023-10-06T05:18:39.917627Z", + "iopub.status.busy": "2023-10-06T05:18:39.916980Z", + "iopub.status.idle": "2023-10-06T05:18:41.217393Z", + "shell.execute_reply": "2023-10-06T05:18:41.216613Z" } }, "outputs": [ @@ -108,7 +108,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -146,10 +146,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.316684Z", - "iopub.status.busy": "2023-09-29T05:22:52.316124Z", - "iopub.status.idle": "2023-09-29T05:22:52.432543Z", - "shell.execute_reply": "2023-09-29T05:22:52.431685Z" + "iopub.execute_input": "2023-10-06T05:18:41.222178Z", + "iopub.status.busy": "2023-10-06T05:18:41.221747Z", + "iopub.status.idle": "2023-10-06T05:18:41.338695Z", + "shell.execute_reply": "2023-10-06T05:18:41.337841Z" } }, "outputs": [ @@ -183,10 +183,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:52.437402Z", - "iopub.status.busy": "2023-09-29T05:22:52.436959Z", - "iopub.status.idle": "2023-09-29T05:22:53.909698Z", - "shell.execute_reply": "2023-09-29T05:22:53.909087Z" + "iopub.execute_input": "2023-10-06T05:18:41.342794Z", + "iopub.status.busy": "2023-10-06T05:18:41.342541Z", + "iopub.status.idle": "2023-10-06T05:18:42.849748Z", + "shell.execute_reply": "2023-10-06T05:18:42.849124Z" } }, "outputs": [ @@ -234,10 +234,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:53.914374Z", - "iopub.status.busy": "2023-09-29T05:22:53.913262Z", - "iopub.status.idle": "2023-09-29T05:22:55.071425Z", - "shell.execute_reply": "2023-09-29T05:22:55.070640Z" + "iopub.execute_input": "2023-10-06T05:18:42.854183Z", + "iopub.status.busy": "2023-10-06T05:18:42.853036Z", + "iopub.status.idle": "2023-10-06T05:18:44.010920Z", + "shell.execute_reply": "2023-10-06T05:18:44.009907Z" } }, "outputs": [ @@ -251,7 +251,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -285,10 +285,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.075790Z", - "iopub.status.busy": "2023-09-29T05:22:55.075262Z", - "iopub.status.idle": "2023-09-29T05:22:55.195900Z", - "shell.execute_reply": "2023-09-29T05:22:55.194694Z" + "iopub.execute_input": "2023-10-06T05:18:44.016151Z", + "iopub.status.busy": "2023-10-06T05:18:44.015573Z", + "iopub.status.idle": "2023-10-06T05:18:44.136767Z", + "shell.execute_reply": "2023-10-06T05:18:44.136042Z" } }, "outputs": [ @@ -323,10 +323,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:22:55.199311Z", - "iopub.status.busy": "2023-09-29T05:22:55.198801Z", - "iopub.status.idle": "2023-09-29T05:22:56.334562Z", - "shell.execute_reply": "2023-09-29T05:22:56.333701Z" + "iopub.execute_input": "2023-10-06T05:18:44.141962Z", + "iopub.status.busy": "2023-10-06T05:18:44.141407Z", + "iopub.status.idle": "2023-10-06T05:18:45.265550Z", + "shell.execute_reply": "2023-10-06T05:18:45.264672Z" } }, "outputs": [ @@ -340,7 +340,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html index 556df2997..7ccea4aca 100644 --- a/xtp-tutorials/QMMM_GROMACS.html +++ b/xtp-tutorials/QMMM_GROMACS.html @@ -444,7 +444,7 @@

Interacting with the XTP command line interfaceQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM calculation for pairs [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:15 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:4 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11903,9 +11903,9 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:18 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Netcharge constrained to 0\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:7 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Netcharge constrained to 0\r\n", "T00 ERR ... Sum of fitted charges: -9.71445e-17\r\n", "T00 ERR ... RMSE of fit: 0.00116442\r\n", "T00 ERR ... RRMSE of fit: 0.0678743\r\n", @@ -11914,14 +11914,14 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5077 dy = +0.5280 dz = -0.4125 |d|^2 = +0.7067\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:23:19 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:8 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -11930,10 +11930,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 2 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2023-9-29 5:23:22 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2023-10-6 5:19:11 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -1.11022e-16\r\n", "T00 ERR ... RMSE of fit: 0.00114403\r\n", "T00 ERR ... RRMSE of fit: 0.0642009\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -11941,7 +11941,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.5741 dy = -0.1919 dz = -0.6258 |d|^2 = +0.7581\r\n", "T00 ERR ... Written charges to MP_FILES/frame_0/n2s1/Methane_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:23:23 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:19:13 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -11985,10 +11985,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.114207Z", - "iopub.status.busy": "2023-09-29T05:23:24.113950Z", - "iopub.status.idle": "2023-09-29T05:23:24.229148Z", - "shell.execute_reply": "2023-09-29T05:23:24.228349Z" + "iopub.execute_input": "2023-10-06T05:19:13.300401Z", + "iopub.status.busy": "2023-10-06T05:19:13.299954Z", + "iopub.status.idle": "2023-10-06T05:19:13.414028Z", + "shell.execute_reply": "2023-10-06T05:19:13.413193Z" } }, "outputs": [ @@ -12041,10 +12041,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:24.233681Z", - "iopub.status.busy": "2023-09-29T05:23:24.233246Z", - "iopub.status.idle": "2023-09-29T05:23:25.391577Z", - "shell.execute_reply": "2023-09-29T05:23:25.390749Z" + "iopub.execute_input": "2023-10-06T05:19:13.419339Z", + "iopub.status.busy": "2023-10-06T05:19:13.418843Z", + "iopub.status.idle": "2023-10-06T05:19:14.565057Z", + "shell.execute_reply": "2023-10-06T05:19:14.564292Z" } }, "outputs": [ @@ -12058,7 +12058,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12094,10 +12094,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.395862Z", - "iopub.status.busy": "2023-09-29T05:23:25.395348Z", - "iopub.status.idle": "2023-09-29T05:23:25.655577Z", - "shell.execute_reply": "2023-09-29T05:23:25.654568Z" + "iopub.execute_input": "2023-10-06T05:19:14.570243Z", + "iopub.status.busy": "2023-10-06T05:19:14.569672Z", + "iopub.status.idle": "2023-10-06T05:19:14.829457Z", + "shell.execute_reply": "2023-10-06T05:19:14.828345Z" } }, "outputs": [], @@ -12118,10 +12118,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:25.659902Z", - "iopub.status.busy": "2023-09-29T05:23:25.659395Z", - "iopub.status.idle": "2023-09-29T05:23:33.403400Z", - "shell.execute_reply": "2023-09-29T05:23:33.402226Z" + "iopub.execute_input": "2023-10-06T05:19:14.835132Z", + "iopub.status.busy": "2023-10-06T05:19:14.833699Z", + "iopub.status.idle": "2023-10-06T05:19:22.817825Z", + "shell.execute_reply": "2023-10-06T05:19:22.817010Z" } }, "outputs": [ @@ -12135,7 +12135,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12155,7 +12155,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:27 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2023-10-6 5:19:16 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -12168,7 +12168,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:23:31 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:19:21 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -12197,10 +12197,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:33.408511Z", - "iopub.status.busy": "2023-09-29T05:23:33.408006Z", - "iopub.status.idle": "2023-09-29T05:23:35.283221Z", - "shell.execute_reply": "2023-09-29T05:23:35.282199Z" + "iopub.execute_input": "2023-10-06T05:19:22.822850Z", + "iopub.status.busy": "2023-10-06T05:19:22.822396Z", + "iopub.status.idle": "2023-10-06T05:19:24.716912Z", + "shell.execute_reply": "2023-10-06T05:19:24.716091Z" } }, "outputs": [ @@ -12214,7 +12214,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -12259,10 +12259,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:35.289067Z", - "iopub.status.busy": "2023-09-29T05:23:35.288546Z", - "iopub.status.idle": "2023-09-29T05:23:36.449792Z", - "shell.execute_reply": "2023-09-29T05:23:36.448556Z" + "iopub.execute_input": "2023-10-06T05:19:24.723005Z", + "iopub.status.busy": "2023-10-06T05:19:24.721574Z", + "iopub.status.idle": "2023-10-06T05:19:25.887823Z", + "shell.execute_reply": "2023-10-06T05:19:25.886973Z" } }, "outputs": [ @@ -12276,7 +12276,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12305,10 +12305,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.454627Z", - "iopub.status.busy": "2023-09-29T05:23:36.454175Z", - "iopub.status.idle": "2023-09-29T05:23:36.568541Z", - "shell.execute_reply": "2023-09-29T05:23:36.567811Z" + "iopub.execute_input": "2023-10-06T05:19:25.891803Z", + "iopub.status.busy": "2023-10-06T05:19:25.891357Z", + "iopub.status.idle": "2023-10-06T05:19:26.007092Z", + "shell.execute_reply": "2023-10-06T05:19:26.006266Z" } }, "outputs": [ @@ -12350,10 +12350,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:36.572744Z", - "iopub.status.busy": "2023-09-29T05:23:36.572295Z", - "iopub.status.idle": "2023-09-29T05:23:39.677111Z", - "shell.execute_reply": "2023-09-29T05:23:39.676377Z" + "iopub.execute_input": "2023-10-06T05:19:26.012044Z", + "iopub.status.busy": "2023-10-06T05:19:26.011592Z", + "iopub.status.idle": "2023-10-06T05:19:29.095693Z", + "shell.execute_reply": "2023-10-06T05:19:29.094878Z" } }, "outputs": [ @@ -12367,7 +12367,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12387,7 +12387,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:23:38 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2023-10-6 5:19:27 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -12410,10 +12410,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:39.681015Z", - "iopub.status.busy": "2023-09-29T05:23:39.680534Z", - "iopub.status.idle": "2023-09-29T05:23:41.609647Z", - "shell.execute_reply": "2023-09-29T05:23:41.608823Z" + "iopub.execute_input": "2023-10-06T05:19:29.100599Z", + "iopub.status.busy": "2023-10-06T05:19:29.100023Z", + "iopub.status.idle": "2023-10-06T05:19:31.063458Z", + "shell.execute_reply": "2023-10-06T05:19:31.062599Z" } }, "outputs": [ @@ -12427,7 +12427,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -12465,10 +12465,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:41.618364Z", - "iopub.status.busy": "2023-09-29T05:23:41.616309Z", - "iopub.status.idle": "2023-09-29T05:23:42.613846Z", - "shell.execute_reply": "2023-09-29T05:23:42.613006Z" + "iopub.execute_input": "2023-10-06T05:19:31.068436Z", + "iopub.status.busy": "2023-10-06T05:19:31.068160Z", + "iopub.status.idle": "2023-10-06T05:19:32.070558Z", + "shell.execute_reply": "2023-10-06T05:19:32.069749Z" } }, "outputs": [ @@ -12482,7 +12482,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -12523,10 +12523,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.619677Z", - "iopub.status.busy": "2023-09-29T05:23:42.619001Z", - "iopub.status.idle": "2023-09-29T05:23:42.733438Z", - "shell.execute_reply": "2023-09-29T05:23:42.732139Z" + "iopub.execute_input": "2023-10-06T05:19:32.075241Z", + "iopub.status.busy": "2023-10-06T05:19:32.074756Z", + "iopub.status.idle": "2023-10-06T05:19:32.190457Z", + "shell.execute_reply": "2023-10-06T05:19:32.189608Z" } }, "outputs": [ @@ -12597,10 +12597,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:42.737713Z", - "iopub.status.busy": "2023-09-29T05:23:42.737042Z", - "iopub.status.idle": "2023-09-29T05:23:43.820478Z", - "shell.execute_reply": "2023-09-29T05:23:43.819656Z" + "iopub.execute_input": "2023-10-06T05:19:32.195318Z", + "iopub.status.busy": "2023-10-06T05:19:32.194767Z", + "iopub.status.idle": "2023-10-06T05:19:33.282265Z", + "shell.execute_reply": "2023-10-06T05:19:33.281428Z" } }, "outputs": [ @@ -12614,7 +12614,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12650,10 +12650,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:23:43.825059Z", - "iopub.status.busy": "2023-09-29T05:23:43.824449Z", - "iopub.status.idle": "2023-09-29T05:24:45.922082Z", - "shell.execute_reply": "2023-09-29T05:24:45.921013Z" + "iopub.execute_input": "2023-10-06T05:19:33.287535Z", + "iopub.status.busy": "2023-10-06T05:19:33.286916Z", + "iopub.status.idle": "2023-10-06T05:20:36.544249Z", + "shell.execute_reply": "2023-10-06T05:20:36.543432Z" } }, "outputs": [ @@ -12667,7 +12667,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -12688,29 +12688,29 @@ "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80255e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -2.80848e+14\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.09315e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.86711e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:45 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:35 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12720,10 +12720,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:45 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:35 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -12777,78 +12777,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:45 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:35 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:35 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:46 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:36 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:46 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0359472398464\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.016487997892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot 0.000106876037705\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 0.000315586011688\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 2.08700287608e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.49285449172e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:47 DIIs error 1.08550543925e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:47 Delta Etot -2.62240007487e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:47 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 3.00317810595e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -4.09762890285e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 8.25971418194e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -3.22444293488e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:48 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DIIs error 1.31692976505e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Delta Etot -2.53663756666e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Total Energy has converged to -2.53663757e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692977e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:36 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:36 Delta Etot -0.03068376106\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:36 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot 0.000106876037684\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 0.000315586011692\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 2.08700287185e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.49285434961e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.08550543543e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.6223290206e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 3.00317801411e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -4.09798417422e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 8.2597138846e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -3.22373239214e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:37 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DIIs error 1.31693235194e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31693235e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -12868,44 +12868,44 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426794\r\n", - "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433494\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426792\r\n", + "\t\t dy=0.00987002179614\r\n", + "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:48 DFT calculation took 2.779064447 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:48 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:37 DFT calculation took 2.828550574 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:38 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006100905345\r\n", "T00 ERR ... Total energy [hrt]= 0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2023-9-29 5:23:48 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2023-10-6 5:19:38 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:48 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -12915,10 +12915,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:49 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:38 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -12972,78 +12972,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:38 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:38 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:39 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:50 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:39 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0359653748475\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0793434828998\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0164967826907\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2023-9-29 5:23:50 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2023-9-29 5:23:50 Delta Etot -0.0306983021702\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:50 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot 0.000106148163319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 0.000313153880619\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -0.00235376778968\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 2.08661333263e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.45326276627e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.08473658453e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.62858179667e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 3.00633338454e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -4.08832079302e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 8.27826920557e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -3.2486013879e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:51 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DIIs error 1.32055792917e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Delta Etot -2.47268872045e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055793e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:39 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0793434828998\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0164967826907\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.0306983021701\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot 0.000106148163248\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 0.000313153880562\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -0.00235376778969\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 2.08661333534e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.45326248205e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2023-10-6 5:19:40 DIIs error 1.08473658726e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:40 Delta Etot -2.62858179667e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:40 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 3.00633341091e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -4.08789446738e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 8.27826933645e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -3.25286464431e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:41 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DIIs error 1.32054386836e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Delta Etot -2.47268872045e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Total Energy has converged to -2.47268872e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32054387e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Final Non Local Ex contribution -1.63929070408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492575683\r\n", @@ -13063,44 +13063,44 @@ "T00 ERR ... 14 0 +1.0885046099\r\n", "T00 ERR ... 15 0 +1.0894811770\r\n", "T00 ERR ... 16 0 +1.7107222299\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00685376198585\r\n", - "\t\t dy=0.00923445963331\r\n", + "\t\t dy=0.0092344596333\r\n", "\t\t dz=-0.00815833189802\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:51 DFT calculation took 2.841420198 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:51 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:52 CG: #iterations: 2, estimated error: 3.22550455157e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:41 DFT calculation took 2.838769619 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:41 CG: #iterations: 2, estimated error: 3.22550455137e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814217\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840325\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2023-9-29 5:23:52 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:41 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261105e-05 MaxDmat=0.0005641721303\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2023-10-6 5:19:42 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13110,10 +13110,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:52 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:42 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0023 -0.0026 -0.0071\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0017 -0.0006 -0.0018\r\n", @@ -13167,78 +13167,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0007 +0.0011\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:52 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:42 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:42 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:43 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.197241349\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0359654229422\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.0164968058627\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.030698340932\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot 0.000106146392696\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 0.000313148403257\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -0.00235377025966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.246684365\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 2.08661170624e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.453166843e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2023-9-29 5:23:54 DIIs error 1.08473724821e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:54 Delta Etot -2.62772914539e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:54 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 3.00657687922e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -4.08881817293e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 8.27926718419e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -3.24433813148e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:55 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DIIs error 1.32048106813e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Delta Etot -2.52953213931e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32048107e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.197241349\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0359654229422\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2023-10-6 5:19:43 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2023-10-6 5:19:43 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:43 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.030698340932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot 0.000106146392682\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 0.000313148403282\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -0.00235377025965\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.246684365\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 2.08661170739e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.45316677194e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.08473725022e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.62836863385e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 3.00657689421e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -4.08839184729e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 8.27926712885e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -3.24931193063e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:44 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DIIs error 1.3204707468e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Delta Etot -2.43716158366e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Total Energy has converged to -2.43716158e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047075e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Final Non Local Ex contribution -1.6392907273 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1492587942\r\n", @@ -13258,26 +13258,26 @@ "T00 ERR ... 14 0 +1.0885031086\r\n", "T00 ERR ... 15 0 +1.0894779289\r\n", "T00 ERR ... 16 0 +1.7107209314\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0068494342642\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00684943426421\r\n", "\t\t dy=0.00921442548664\r\n", "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 DFT calculation took 2.774746925 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:55 CG: #iterations: 0, estimated error: 1.83589512972e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:44 DFT calculation took 2.860175141 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 CG: #iterations: 0, estimated error: 1.83589513054e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= -0.0006099814189\r\n", "T00 ERR ... Total energy [hrt]= 0.0003002840353\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956955e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655169e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Region:polarregion 1 is converged deltaE=2.832832513e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Job converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956951e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.056655172e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Region:polarregion 1 is converged deltaE=2.832850081e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Job converged after 3 iterations.\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", @@ -13288,26 +13288,26 @@ "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15\r\n", "T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:23:55 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:19:45 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:55 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13317,10 +13317,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:56 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:45 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0000 +0.0000 +0.0000\r\n", @@ -13374,78 +13374,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:56 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:45 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:45 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:46 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:57 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:47 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0359472398465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.209483865\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.0164879978919\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2023-9-29 5:23:57 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2023-9-29 5:23:57 Delta Etot -0.03068376106\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:57 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.24006075\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot 0.000106876037712\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 0.000315586011707\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -0.0023528454587\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 2.08700287303e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.49285363907e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.242413845\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.08550543495e-05\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.62261323769e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 3.00317799753e-06\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -4.09748679431e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 8.25971381182e-07\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -3.22799564856e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DIIs error 1.31691950198e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Delta Etot -2.51532128459e-12\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Total Energy has converged to -2.51532128e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169195e-09\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.209483865\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.016487997892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.0306837610599\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.24006075\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot 0.000106876037712\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 0.000315586011649\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -0.00235284545867\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2023-10-6 5:19:47 DIIs error 2.08700287238e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:47 Delta Etot -2.49285463383e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:47 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.242413845\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.08550543535e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.62211585778e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 3.00317800255e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -4.09841049986e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 8.25971382516e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -3.22160076394e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DIIs error 1.31692646155e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Delta Etot -2.54374299402e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Total Energy has converged to -2.54374299e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692646e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Final Non Local Ex contribution -1.63928269767 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1489317519\r\n", @@ -13465,17 +13465,17 @@ "T00 ERR ... 14 0 +1.0887857975\r\n", "T00 ERR ... 15 0 +1.0898327458\r\n", "T00 ERR ... 16 0 +1.7110608067\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179614\r\n", "\t\t dz=-0.00920995433495\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT calculation took 2.799046292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:58 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT calculation took 2.829186985 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:23:58 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13490,26 +13490,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:23:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:23:58 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215366 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1489 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5516\r\n", @@ -13529,8 +13529,8 @@ "T00 ERR ... Level = 14 DFT = +1.0888 VXC = -0.3952 S-X = -0.1270 S-C = -0.1725 GWA = +1.1844\r\n", "T00 ERR ... Level = 15 DFT = +1.0898 VXC = -0.3955 S-X = -0.1272 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 16 DFT = +1.7111 VXC = -0.3559 S-X = -0.1045 S-C = -0.0295 GWA = +1.9329\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.551641 DQP = -10.551825 \r\n", "T00 ERR ... Level = 1 PQP = -0.825202 DQP = -0.825580 \r\n", @@ -13549,23 +13549,23 @@ "T00 ERR ... Level = 14 PQP = +1.184423 DQP = +1.189876 \r\n", "T00 ERR ... Level = 15 PQP = +1.185290 DQP = +1.289399 \r\n", "T00 ERR ... Level = 16 PQP = +1.932946 DQP = +1.946737 \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 GW calculation took 0.203797418 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.50e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012248497secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 GW calculation took 0.208553637 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.012196872secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", @@ -13588,21 +13588,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:23:59 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:23:59 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:23:59 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59- Davidson ran for 0.012475703secs.\r\n", - "T00 ERR ... 2023-9-29 5:23:59-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:48 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:48 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:48 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48- Davidson ran for 0.013621892secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:48-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.885549497860 eV lamdba = +89.30 nm = +21.2565 = +1.0501 = -8.4211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5170 dy = +0.4953 dz = -0.3960 |d|^2 = +0.6694 f = +0.2277\r\n", @@ -13629,53 +13629,53 @@ "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0255 dy = +0.0025 dz = -0.0434 |d|^2 = +0.0025 f = +0.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +14.985587006340 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", + "T00 ERR ... S = 8 Omega = +14.985587006341 eV lamdba = +82.75 nm = +22.8504 = +0.7057 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0094 dy = +0.0298 dz = +0.0090 |d|^2 = +0.0011 f = +0.0004\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +16.009228355992 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", + "T00 ERR ... S = 9 Omega = +16.009228355993 eV lamdba = +77.46 nm = +23.1898 = +2.2410 = -9.4215\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9436 dy = +0.9034 dz = -0.5293 |d|^2 = +1.9867 f = +0.7792\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -9.5007\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0479 dy = +0.9550 dz = -0.2603 |d|^2 = +2.0780 f = +0.8158\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:23:59 BSE calculation took 0.031641968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:48 BSE calculation took 0.029483315 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:48 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:48 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:23:59 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:49 CG: #iterations: 6, estimated error: 2.1616342707e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0001193903899\r\n", "T00 ERR ... Total energy [hrt]= 0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2023-9-29 5:23:59 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2023-10-6 5:19:49 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -13685,10 +13685,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:23:59 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:49 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0058 -0.0022 -0.0061\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0056 -0.0018 +0.0008\r\n", @@ -13742,78 +13742,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:23:59 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:49 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:49 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:50 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:1 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:50 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.14677432\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0359197359128\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.0164747684455\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.030661703319\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot 0.000107897781859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Total Energy -40.232074057\r\n", - "T00 ERR ... 2023-9-29 5:24:1 DIIs error 0.000319005894098\r\n", - "T00 ERR ... 2023-9-29 5:24:1 Delta Etot -0.00235142707854\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:1 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 2.08042243996e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.54917388531e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.08535260502e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.55120369275e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 3.02455661906e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -4.09173139815e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 8.29597288572e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -3.26423332808e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DIIs error 1.36678460461e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Delta Etot -2.62900812231e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Total Energy has converged to -2.62900812e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3667846e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:50 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.14677432\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.030661703319\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot 0.000107897781838\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.232074057\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 0.00031900589407\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -0.00235142707848\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 2.08042244329e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.54917416953e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2023-10-6 5:19:51 DIIs error 1.08535260977e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:51 Delta Etot -2.55049315001e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:51 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 3.02455666817e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -4.09215772379e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 8.29597302983e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -3.26565441355e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DIIs error 1.36678029234e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Delta Etot -2.64321897703e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Total Energy has converged to -2.64321898e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678029e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Final Non Local Ex contribution -1.63926814108 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1480530314\r\n", @@ -13833,17 +13833,17 @@ "T00 ERR ... 14 0 +1.0898638092\r\n", "T00 ERR ... 15 0 +1.0916778626\r\n", "T00 ERR ... 16 0 +1.7119905785\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", - "\t\t dy=0.0290091967915\r\n", + "\t\t dy=0.0290091967914\r\n", "\t\t dz=-0.0123141534073\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT calculation took 2.801929494 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT calculation took 2.941055494 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -13858,26 +13858,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215441 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1481 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5507\r\n", @@ -13897,8 +13897,8 @@ "T00 ERR ... Level = 14 DFT = +1.0899 VXC = -0.3954 S-X = -0.1271 S-C = -0.1729 GWA = +1.1853\r\n", "T00 ERR ... Level = 15 DFT = +1.0917 VXC = -0.3949 S-X = -0.1269 S-C = -0.1729 GWA = +1.1867\r\n", "T00 ERR ... Level = 16 DFT = +1.7120 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9337\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550701 DQP = -10.550886 \r\n", "T00 ERR ... Level = 1 PQP = -0.824221 DQP = -0.824634 \r\n", @@ -13917,23 +13917,23 @@ "T00 ERR ... Level = 14 PQP = +1.185321 DQP = +1.191196 \r\n", "T00 ERR ... Level = 15 PQP = +1.186715 DQP = +1.289759 \r\n", "T00 ERR ... Level = 16 PQP = +1.933716 DQP = +1.947538 \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 GW calculation took 0.204777569 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.01686191secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 GW calculation took 0.213739081 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.016933436secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.619603174146 eV lamdba = +106.72 nm = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -13943,11 +13943,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.865605923801 eV lamdba = +104.50 nm = +22.4625 = -10.5969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.686164683381 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", + "T00 ERR ... T = 5 Omega = +13.686164683382 eV lamdba = +90.60 nm = +22.2624 = -8.5762\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.776237527110 eV lamdba = +90.01 nm = +22.3089 = -8.5327\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.920043439219 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", + "T00 ERR ... T = 7 Omega = +13.920043439218 eV lamdba = +89.08 nm = +22.3804 = -8.4604\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.149913476379 eV lamdba = +87.63 nm = +22.7580 = -8.6081\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 71.0%\r\n", @@ -13957,24 +13957,24 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:2 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:2 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:2 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 2 50 \t 9.29e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2- Davidson ran for 0.012810311secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:2-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:52 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52- Davidson ran for 0.013384886secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:52-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.853532391813 eV lamdba = +89.51 nm = +21.2270 = +1.0021 = -8.3756\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5199 dy = -0.4558 dz = +0.3451 |d|^2 = +0.5971 f = +0.2027\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 99.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.911334530854 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -8.4336\r\n", @@ -14011,42 +14011,42 @@ "T00 ERR ... S = 10 Omega = +16.029823152366 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -9.4906\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6285 dy = -1.1253 dz = -0.6377 |d|^2 = +2.0680 f = +0.8121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:2 BSE calculation took 0.033743718 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:2 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:52 BSE calculation took 0.033948774 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:52 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:2 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:3 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:53 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0005315652092\r\n", "T00 ERR ... Total energy [hrt]= 0.001441830663\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Writing checkpoint to checkpoint_iter_2.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2023-9-29 5:24:3 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2023-10-6 5:19:53 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14056,10 +14056,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:3 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:53 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0076 -0.0006 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0078 +0.0004 +0.0004\r\n", @@ -14113,78 +14113,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0006 +0.0013\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:3 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:53 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:53 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:4 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:5 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:54 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0359187177227\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.016474331752\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.0306609320061\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot 0.000107901128722\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 0.000319032567207\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -0.00235136040768\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2023-9-29 5:24:5 DIIs error 2.06134472133e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:5 Delta Etot -2.5496924394e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:5 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.08375740627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.48562059824e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 3.25965790403e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.98749477881e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 8.88688300936e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -3.91295884583e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DIIs error 1.37598250477e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Delta Etot -2.84217094304e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Total Energy has converged to -2.84217094e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3759825e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2023-10-6 5:19:54 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2023-10-6 5:19:54 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:54 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.016474331752\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot 0.000107901128771\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 0.000319032567224\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -0.00235136040769\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 2.0613447204e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.54969236835e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 1.08375740427e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -2.48576270678e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:55 DIIs error 3.25965789531e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:55 Delta Etot -3.98749477881e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:55 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 8.88688261156e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -3.91295884583e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DIIs error 1.37595908397e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Delta Etot -2.87769807983e-12\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Total Energy has converged to -2.87769808e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37595908e-09\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Final Non Local Ex contribution -1.63926687355 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479923570\r\n", @@ -14204,17 +14204,17 @@ "T00 ERR ... 14 0 +1.0901107966\r\n", "T00 ERR ... 15 0 +1.0920241228\r\n", "T00 ERR ... 16 0 +1.7120593565\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", - "\t\t dy=0.0336860379672\r\n", + "\t\t dy=0.0336860379671\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT calculation took 2.954347592 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT calculation took 2.865338062 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14229,26 +14229,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215481 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14268,8 +14268,8 @@ "T00 ERR ... Level = 14 DFT = +1.0901 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1855\r\n", "T00 ERR ... Level = 15 DFT = +1.0920 VXC = -0.3947 S-X = -0.1268 S-C = -0.1728 GWA = +1.1871\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550643 DQP = -10.550828 \r\n", "T00 ERR ... Level = 1 PQP = -0.824156 DQP = -0.824587 \r\n", @@ -14288,23 +14288,23 @@ "T00 ERR ... Level = 14 PQP = +1.185456 DQP = +1.191534 \r\n", "T00 ERR ... Level = 15 PQP = +1.187121 DQP = +1.289775 \r\n", "T00 ERR ... Level = 16 PQP = +1.933756 DQP = +1.947586 \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 GW calculation took 0.200407263 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016696705secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 GW calculation took 0.209024416 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.014833007secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.603127102382 eV lamdba = +106.87 nm = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -14328,21 +14328,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:6 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:6 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:6 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6- Davidson ran for 0.016417698secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:6-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:19:56 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:19:56 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:19:56 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56- Davidson ran for 0.013138083secs.\r\n", + "T00 ERR ... 2023-10-6 5:19:56-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.844365793551 eV lamdba = +89.57 nm = +21.2221 = +0.9871 = -8.3648\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5242 dy = +0.4325 dz = -0.3380 |d|^2 = +0.5761 f = +0.1954\r\n", @@ -14361,17 +14361,17 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 75.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601670280806 eV lamdba = +84.92 nm = +22.7896 = +0.3120 = -8.5000\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0473 dy = -0.1157 dz = -0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0473 dy = +0.1157 dz = +0.1954 |d|^2 = +0.0538 f = +0.0192\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 58.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.633252657788 eV lamdba = +84.74 nm = +22.8438 = +0.2777 = -8.4882\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1132 dy = +0.0127 dz = -0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1132 dy = -0.0127 dz = +0.0868 |d|^2 = +0.0205 f = +0.0073\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.987794406127 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", + "T00 ERR ... S = 7 Omega = +14.987794406126 eV lamdba = +82.73 nm = +22.8521 = +0.7062 = -8.5705\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0773 dz = -0.0688 |d|^2 = +0.0135 f = +0.0050\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.009516911838 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", + "T00 ERR ... S = 8 Omega = +15.009516911839 eV lamdba = +82.61 nm = +22.8976 = +0.6730 = -8.5611\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0278 dy = +0.0470 dz = -0.0334 |d|^2 = +0.0041 f = +0.0015\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 66.9%\r\n", "T00 ERR ... \r\n", @@ -14380,44 +14380,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031040524095 eV lamdba = +77.35 nm = +23.2236 = +2.2792 = -9.4717\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4309 dy = +1.0685 dz = +0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4309 dy = -1.0685 dz = -0.8476 |d|^2 = +2.0457 f = +0.8035\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:6 BSE calculation took 0.03667229 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:6 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:19:56 BSE calculation took 0.031612241 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:19:56 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:6 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:56 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:7 CG: #iterations: 5, estimated error: 3.94306387928e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:19:57 CG: #iterations: 5, estimated error: 3.9430638793e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0006914774473\r\n", "T00 ERR ... Total energy [hrt]= 0.001601742901\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Writing checkpoint to checkpoint_iter_3.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2023-9-29 5:24:7 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2023-10-6 5:19:57 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14427,10 +14427,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:7 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:19:57 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0084 +0.0002 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0087 +0.0017 +0.0002\r\n", @@ -14484,78 +14484,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0013 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:7 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:57 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:19:57 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:19:58 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2023-9-29 5:24:8 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2023-9-29 5:24:8 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:8 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.18177831\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0359184893321\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0164742465678\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.0306607692472\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot 0.000107893193842\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 0.000318998771096\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -0.00235134156111\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 2.05176369794e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.54942122524e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 1.0828860261e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -2.45755416017e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:9 DIIs error 3.38123577425e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:9 Delta Etot -3.93583832192e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:9 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 9.01558796189e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -4.22915036324e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DIIs error 1.37149192591e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Delta Etot -2.91322521662e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Total Energy has converged to -2.91322522e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149193e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.18177831\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2023-10-6 5:19:58 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2023-10-6 5:19:58 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:58 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.0306607692471\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot 0.000107893193842\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 0.000318998771106\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -0.00235134156118\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 2.05176369651e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.54942129629e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 1.08288602474e-05\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -2.45684361744e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 3.38123573225e-06\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -3.9359093762e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:19:59 DIIs error 9.01558781866e-07\r\n", + "T00 ERR ... 2023-10-6 5:19:59 Delta Etot -4.23341361966e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:19:59 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DIIs error 1.37148956097e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37148956e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Final Non Local Ex contribution -1.63926650414 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479683078\r\n", @@ -14575,17 +14575,17 @@ "T00 ERR ... 14 0 +1.0902661920\r\n", "T00 ERR ... 15 0 +1.0920981492\r\n", "T00 ERR ... 16 0 +1.7120862101\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\r\n", - "\t\t dy=0.03485178662\r\n", + "\t\t dy=0.0348517866199\r\n", "\t\t dz=-0.0139232613618\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT calculation took 2.815541191 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT calculation took 2.837717259 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14600,26 +14600,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215499 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -14639,8 +14639,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3954 S-X = -0.1271 S-C = -0.1730 GWA = +1.1856\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1872\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550618 DQP = -10.550803 \r\n", "T00 ERR ... Level = 1 PQP = -0.824131 DQP = -0.824570 \r\n", @@ -14659,23 +14659,23 @@ "T00 ERR ... Level = 14 PQP = +1.185570 DQP = +1.191547 \r\n", "T00 ERR ... Level = 15 PQP = +1.187236 DQP = +1.289789 \r\n", "T00 ERR ... Level = 16 PQP = +1.933779 DQP = +1.947610 \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 GW calculation took 0.203625635 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.011939101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 GW calculation took 0.208578722 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.012431074secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.596180714271 eV lamdba = +106.93 nm = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -14691,7 +14691,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.938198533378 eV lamdba = +88.96 nm = +22.3920 = -8.4538\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.131910036862 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", + "T00 ERR ... T = 8 Omega = +14.131910036863 eV lamdba = +87.74 nm = +22.7348 = -8.6029\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.224640554344 eV lamdba = +87.17 nm = +22.8414 = -8.6168\r\n", @@ -14699,21 +14699,21 @@ "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:10 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:10 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:10 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10- Davidson ran for 0.012852224secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:10-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:0 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:0 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0- Davidson ran for 0.01784525secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:0-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.841018751955 eV lamdba = +89.59 nm = +21.2211 = +0.9816 = -8.3617\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5271 dy = +0.4204 dz = -0.3380 |d|^2 = +0.5689 f = +0.1929\r\n", @@ -14727,23 +14727,23 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6221 dy = +0.3073 dz = -0.6422 |d|^2 = +0.8938 f = +0.3058\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723761 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601354343641 eV lamdba = +84.92 nm = +22.7856 = +0.3181 = -8.5023\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0476 dy = +0.1230 dz = +0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0476 dy = -0.1230 dz = -0.2068 |d|^2 = +0.0602 f = +0.0215\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 59.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.635546274387 eV lamdba = +84.73 nm = +22.8459 = +0.2781 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1179 dy = -0.0200 dz = +0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1179 dy = +0.0200 dz = -0.0860 |d|^2 = +0.0217 f = +0.0078\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.989501459370 eV lamdba = +82.72 nm = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", @@ -14753,42 +14753,42 @@ "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -9.4711\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4228 dy = +1.0702 dz = +0.8490 |d|^2 = +2.0448 f = +0.8031\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:10 BSE calculation took 0.028408516 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:10 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:0 BSE calculation took 0.033946476 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:10 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:11 CG: #iterations: 5, estimated error: 1.82320981148e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:0 CG: #iterations: 5, estimated error: 1.82320981151e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007586913405\r\n", "T00 ERR ... Total energy [hrt]= 0.001668956795\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Writing checkpoint to checkpoint_iter_4.hdf5\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2023-9-29 5:24:11 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2023-10-6 5:20:0 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:0 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -14798,10 +14798,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:11 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:1 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0087 +0.0007 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0091 +0.0023 +0.0000\r\n", @@ -14855,78 +14855,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:11 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:1 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:1 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:12 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:2 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.0359184293978\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2023-9-29 5:24:12 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2023-9-29 5:24:12 Delta Etot -0.016474229221\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:12 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.0306607304652\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot 0.000107887676066\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 0.000318973655872\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -0.00235133507847\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 2.04716167244e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.54919825693e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.08244855976e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.44291697982e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 3.44413807967e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -3.91004562061e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 9.06044424375e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -4.39541736341e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DIIs error 1.36763129034e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Delta Etot -2.97717406283e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Total Energy has converged to -2.97717406e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763129e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2023-10-6 5:20:2 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2023-10-6 5:20:2 Delta Etot -0.016474229221\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:2 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot 0.000107887676023\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 0.0003189736559\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -0.00235133507852\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 2.04716167637e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.5491978306e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.08244856511e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.4424195999e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 3.44413817762e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -3.91104038044e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 9.06044482835e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -4.38760139332e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DIIs error 1.36761153005e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Delta Etot -2.97006863548e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761153e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Final Non Local Ex contribution -1.6392663765 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479575567\r\n", @@ -14946,17 +14946,17 @@ "T00 ERR ... 14 0 +1.0903483338\r\n", "T00 ERR ... 15 0 +1.0921146081\r\n", "T00 ERR ... 16 0 +1.7120980743\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0183319173687\r\n", "\t\t dy=0.0351817247363\r\n", "\t\t dz=-0.014130630526\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT calculation took 2.782689862 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:13 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT calculation took 2.936116233 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:3 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:13 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:3 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -14971,26 +14971,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:13 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:13 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:13 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:3 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:3 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215507 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15010,8 +15010,8 @@ "T00 ERR ... Level = 14 DFT = +1.0903 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3947 S-X = -0.1268 S-C = -0.1727 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550607 DQP = -10.550793 \r\n", "T00 ERR ... Level = 1 PQP = -0.824121 DQP = -0.824562 \r\n", @@ -15030,136 +15030,136 @@ "T00 ERR ... Level = 14 PQP = +1.185652 DQP = +1.191529 \r\n", "T00 ERR ... Level = 15 PQP = +1.187269 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933784 DQP = +1.947615 \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 GW calculation took 0.204725662 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.011913101secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 GW calculation took 0.21348539 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012066869secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.593064717768 eV lamdba = +106.96 nm = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", + "T00 ERR ... T = 2 Omega = +11.767679643090 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.824595608932 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", + "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875650160854 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", + "T00 ERR ... T = 4 Omega = +11.875650160853 eV lamdba = +104.42 nm = +22.4582 = -10.5826\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.658721174986 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", + "T00 ERR ... T = 5 Omega = +13.658721174985 eV lamdba = +90.78 nm = +22.2481 = -8.5894\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.940927567409 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", + "T00 ERR ... T = 7 Omega = +13.940927567408 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.130538416837 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", + "T00 ERR ... T = 8 Omega = +14.130538416836 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.225578813985 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", + "T00 ERR ... T = 9 Omega = +14.225578813984 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.372864641928 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", + "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:14 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:14 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14- Davidson ran for 0.012786722secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:4 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:4 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:4 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4- Davidson ran for 0.012977482secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:4-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839645778677 eV lamdba = +89.60 nm = +21.2209 = +0.9794 = -8.3606\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1972 dy = -0.6250 dz = -0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", + "T00 ERR ... S = 2 Omega = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -8.4241\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965434297603 eV lamdba = +88.79 nm = +21.3564 = +1.1836 = -8.5745\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +14.551993469603 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", + "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1689 dy = -0.0678 dz = +0.0409 |d|^2 = +0.0348 f = +0.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601240001630 eV lamdba = +84.92 nm = +22.7837 = +0.3209 = -8.5034\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0470 dy = -0.1265 dz = -0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0470 dy = +0.1265 dz = +0.2119 |d|^2 = +0.0631 f = +0.0226\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +14.636602211576 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1196 dy = +0.0241 dz = -0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", + "T00 ERR ... S = 6 Omega = +14.636602211575 eV lamdba = +84.72 nm = +22.8470 = +0.2780 = -8.4884\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1196 dy = -0.0241 dz = +0.0843 |d|^2 = +0.0220 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990202851424 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0860 dz = -0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... S = 7 Omega = +14.990202851423 eV lamdba = +82.72 nm = +22.8539 = +0.7066 = -8.5703\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0860 dz = +0.0619 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.013857674057 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0207 dy = -0.0445 dz = +0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", + "T00 ERR ... S = 8 Omega = +15.013857674056 eV lamdba = +82.59 nm = +22.9052 = +0.6681 = -8.5594\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0207 dy = +0.0445 dz = -0.0319 |d|^2 = +0.0034 f = +0.0013\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", + "T00 ERR ... S = 9 Omega = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4300 dy = -1.0756 dz = -0.8389 |d|^2 = +2.0455 f = +0.8034\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:14 BSE calculation took 0.028272912 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:4 BSE calculation took 0.028764303 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:14 CG: #iterations: 4, estimated error: 2.7919705618e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:4 CG: #iterations: 4, estimated error: 2.79197056171e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0007888332959\r\n", "T00 ERR ... Total energy [hrt]= 0.00169909875\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575392e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2023-9-29 5:24:14 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Writing checkpoint to checkpoint_iter_5.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2023-10-6 5:20:4 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15169,10 +15169,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:14 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:4 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:4 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:4 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0088 +0.0009 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0093 +0.0026 -0.0000\r\n", @@ -15226,78 +15226,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:15 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:5 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:5 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:16 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:6 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0359184109961\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0164742257879\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2023-9-29 5:24:16 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2023-9-29 5:24:16 Delta Etot -0.0306607200513\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:16 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot 0.000107884684653\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 0.000318959743577\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -0.0023513325054\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 2.04495632679e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.54907220665e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.08223442207e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.43495890118e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 3.47373805627e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -3.90016907659e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 9.07910958829e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -4.4686032652e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DIIs error 1.36528108597e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Delta Etot -2.93454149869e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Total Energy has converged to -2.9345415e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36528109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2023-10-6 5:20:6 DIIs error 0.0793380568513\r\n", + "T00 ERR ... 2023-10-6 5:20:6 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:6 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.0306607200513\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot 0.000107884684695\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 0.0003189597436\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -0.00235133250542\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 2.04495632636e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.54907241981e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.08223442244e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.4348878469e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 3.47373807312e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -3.90059540223e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 9.07910947827e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -4.46647163699e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DIIs error 1.36524913047e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524913e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Final Non Local Ex contribution -1.63926632589 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479524769\r\n", @@ -15317,17 +15317,17 @@ "T00 ERR ... 14 0 +1.0903893072\r\n", "T00 ERR ... 15 0 +1.0921185208\r\n", "T00 ERR ... 16 0 +1.7121036372\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0188937217358\r\n", "\t\t dy=0.035289848783\r\n", "\t\t dz=-0.0142242586416\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT calculation took 2.899832307 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:17 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT calculation took 3.041735976 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:7 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:17 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:7 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15342,26 +15342,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:17 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:17 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:7 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:7 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215511 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15381,8 +15381,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550602 DQP = -10.550788 \r\n", "T00 ERR ... Level = 1 PQP = -0.824116 DQP = -0.824559 \r\n", @@ -15401,23 +15401,23 @@ "T00 ERR ... Level = 14 PQP = +1.185687 DQP = +1.191528 \r\n", "T00 ERR ... Level = 15 PQP = +1.187296 DQP = +1.289803 \r\n", "T00 ERR ... Level = 16 PQP = +1.933786 DQP = +1.947617 \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 GW calculation took 0.201645695 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.015004665secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 GW calculation took 0.300354447 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 8.61e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.011463662secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", @@ -15441,32 +15441,32 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:18 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:18 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:18 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18- Davidson ran for 0.013088218secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:18-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:8 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:8 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:8 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8- Davidson ran for 0.016156128secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:8-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.839021873090 eV lamdba = +89.60 nm = +21.2209 = +0.9784 = -8.3602\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900473161880 eV lamdba = +89.21 nm = +21.2941 = +1.0297 = -8.4233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.965874301220 eV lamdba = +88.79 nm = +21.3569 = +1.1849 = -8.5759\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551521590708 eV lamdba = +85.21 nm = +22.7172 = +0.3379 = -8.5036\r\n", @@ -15493,44 +15493,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -9.4725\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4357 dy = -1.0789 dz = -0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4357 dy = +1.0789 dz = +0.8320 |d|^2 = +2.0461 f = +0.8037\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:18 BSE calculation took 0.03175577 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:8 BSE calculation took 0.0353525 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:18 CG: #iterations: 3, estimated error: 4.09466171205e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:8 CG: #iterations: 3, estimated error: 4.09466171212e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008027741751\r\n", "T00 ERR ... Total energy [hrt]= 0.001713039629\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139744e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2023-9-29 5:24:18 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Writing checkpoint to checkpoint_iter_6.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2023-10-6 5:20:8 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15540,10 +15540,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:18 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:9 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0010 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15597,78 +15597,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:18 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:9 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:9 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1815970641\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0359184046258\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0164742252934\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.0306607169966\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot 0.000107883174238\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2023-9-29 5:24:20 DIIs error 0.000318952654839\r\n", - "T00 ERR ... 2023-9-29 5:24:20 Delta Etot -0.00235133140107\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:20 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 2.04390221106e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.54900768937e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.08213101601e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -2.43240094733e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 3.48776074962e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.89398735479e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 9.0874671879e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -4.4984460601e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DIIs error 1.36398582471e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398582e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0164742252933\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2023-10-6 5:20:10 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2023-10-6 5:20:10 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:10 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot 0.00010788317428\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 0.000318952654857\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -0.00235133140108\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 2.04390221219e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.54900768937e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.0821310166e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.43240094733e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 3.48776078767e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -3.89405840906e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 9.08746734942e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -4.49418280368e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DIIs error 1.36400906731e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Final Non Local Ex contribution -1.63926630408 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479503288\r\n", @@ -15688,17 +15688,17 @@ "T00 ERR ... 14 0 +1.0904089753\r\n", "T00 ERR ... 15 0 +1.0921192259\r\n", "T00 ERR ... 16 0 +1.7121060048\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.019166430632\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0191664306319\r\n", "\t\t dy=0.0353304094202\r\n", "\t\t dz=-0.014266790291\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT calculation took 2.799452658 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT calculation took 2.820389783 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:11 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:11 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -15713,26 +15713,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:11 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:11 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1480 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -15752,8 +15752,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550600 DQP = -10.550785 \r\n", "T00 ERR ... Level = 1 PQP = -0.824114 DQP = -0.824558 \r\n", @@ -15772,23 +15772,23 @@ "T00 ERR ... Level = 14 PQP = +1.185697 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289809 \r\n", "T00 ERR ... Level = 16 PQP = +1.933787 DQP = +1.947618 \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 GW calculation took 0.200283962 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.012138595secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 GW calculation took 0.208308146 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012192273secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590948138085 eV lamdba = +106.98 nm = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", @@ -15809,54 +15809,54 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:21 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21- Davidson ran for 0.015993389secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:21-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:12 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:12 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:12 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12- Davidson ran for 0.012953283secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:12-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838742603869 eV lamdba = +89.60 nm = +21.2209 = +0.9779 = -8.3600\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5300 dy = -0.4100 dz = +0.3395 |d|^2 = +0.5642 f = +0.1913\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900151419310 eV lamdba = +89.21 nm = +21.2940 = +1.0291 = -8.4230\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1910 dy = +0.6256 dz = +0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1910 dy = -0.6256 dz = -0.4733 |d|^2 = +0.6519 f = +0.2220\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966090966324 eV lamdba = +88.79 nm = +21.3572 = +1.1855 = -8.5766\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3180 dz = -0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3180 dz = +0.6421 |d|^2 = +0.9008 f = +0.3082\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551305432774 eV lamdba = +85.22 nm = +22.7166 = +0.3384 = -8.5037\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1701 dy = -0.0698 dz = +0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1701 dy = +0.0698 dz = -0.0436 |d|^2 = +0.0357 f = +0.0127\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0462 dy = +0.1289 dz = +0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0462 dy = -0.1289 dz = -0.2153 |d|^2 = +0.0651 f = +0.0233\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1204 dy = -0.0272 dz = +0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1204 dy = +0.0272 dz = -0.0826 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990679940380 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5702\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", @@ -15864,44 +15864,44 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -9.4728\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4390 dy = +1.0806 dz = +0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4390 dy = -1.0806 dz = -0.8282 |d|^2 = +2.0464 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:21 BSE calculation took 0.031512065 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:12 BSE calculation took 0.028821407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:22 CG: #iterations: 3, estimated error: 2.04896588898e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:12 CG: #iterations: 3, estimated error: 2.04896588904e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008093249469\r\n", "T00 ERR ... Total energy [hrt]= 0.001719590401\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559466e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2023-9-29 5:24:22 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Writing checkpoint to checkpoint_iter_7.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.10755947e-05 RMS Dmat=0.0006341409491 MaxDmat=0.003653548681\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Region:polarregion 1 is converged deltaE=6.550771842e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2023-10-6 5:20:12 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -15911,10 +15911,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:22 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:12 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0089 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0028 -0.0001\r\n", @@ -15968,78 +15968,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:22 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:12 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:12 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:23 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:24 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:14 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0359184023833\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0164742254361\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0306607161757\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot 0.000107882427152\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 0.000318949140021\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -0.0023513309156\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2023-9-29 5:24:24 DIIs error 2.04339949128e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:24 Delta Etot -2.54897628338e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:24 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.08208146272e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 3.49441971365e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.88993726119e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 9.09133172092e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -4.53113102594e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DIIs error 1.36335694353e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335694e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2023-10-6 5:20:14 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2023-10-6 5:20:14 Delta Etot 0.000107882427159\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:14 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 0.000318949140014\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -0.00235133091563\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 2.0433994927e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.54897599916e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.08208146394e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 3.4944197206e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.89000831547e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 9.09133186374e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -4.52757831226e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DIIs error 1.363350553e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335055e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Final Non Local Ex contribution -1.63926629433 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479491943\r\n", @@ -16059,17 +16059,17 @@ "T00 ERR ... 14 0 +1.0904185659\r\n", "T00 ERR ... 15 0 +1.0921194594\r\n", "T00 ERR ... 16 0 +1.7121072410\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0192977061247\r\n", "\t\t dy=0.0353471737007\r\n", "\t\t dz=-0.0142862509553\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT calculation took 2.805668225 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT calculation took 2.86663157 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16084,26 +16084,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215513 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16123,8 +16123,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550599 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824113 DQP = -0.824557 \r\n", @@ -16143,29 +16143,29 @@ "T00 ERR ... Level = 14 PQP = +1.185714 DQP = +1.191516 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289807 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 GW calculation took 0.199515377 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.011727586secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 GW calculation took 0.20478846 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.011879866secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590627550521 eV lamdba = +106.98 nm = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", + "T00 ERR ... T = 3 Omega = +11.826923914523 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875230259540 eV lamdba = +104.42 nm = +22.4505 = -10.5753\r\n", "T00 ERR ... \r\n", @@ -16183,32 +16183,32 @@ "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:25 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:25 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:25 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25- Davidson ran for 0.014114245secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:25-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:15 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:15 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:15 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15- Davidson ran for 0.012837279secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:15-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -8.4228\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", @@ -16237,42 +16237,42 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4406 dy = +1.0815 dz = +0.8264 |d|^2 = +2.0466 f = +0.8038\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:25 BSE calculation took 0.029242914 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:25 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:15 BSE calculation took 0.028323695 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:15 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:15 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:26 CG: #iterations: 2, estimated error: 2.7366562369e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:16 CG: #iterations: 2, estimated error: 2.73665623672e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008124374894\r\n", "T00 ERR ... Total energy [hrt]= 0.001722702944\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497982e-06 RMS Dmat=0.000301043846 MaxDmat=0.001733243491\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Region:polarregion 1 is converged deltaE=3.112542538e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2023-9-29 5:24:26 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Writing checkpoint to checkpoint_iter_8.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2023-10-6 5:20:16 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16282,10 +16282,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:26 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:16 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16339,78 +16339,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:26 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:16 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:16 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:17 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:27 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:18 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Total Energy -40.145662034\r\n", - "T00 ERR ... 2023-9-29 5:24:27 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2023-9-29 5:24:27 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:27 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.035918401391\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0164742255418\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.0306607158465\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot 0.000107882067397\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 0.00031894744453\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -0.00235133068767\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 2.04315894711e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.54895965668e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 1.08205770094e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -2.43055353621e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:28 DIIs error 3.49759930074e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:28 Delta Etot -3.88915566418e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:28 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 9.09315464323e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -4.52331505585e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy -40.230959081\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DIIs error 1.36306745151e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306745e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.145662034\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.128764126109\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0359184013911\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot 0.000107882067404\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 0.00031894744457\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -0.00235133068768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2023-10-6 5:20:18 DIIs error 2.04315894947e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:18 Delta Etot -2.54895923035e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:18 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.0820577015e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 3.49759931138e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -3.88929777273e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 9.09315459021e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -4.52615722679e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy -40.230959081\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DIIs error 1.36306772674e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Delta Etot -2.99138491755e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Total Energy has converged to -2.99138492e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306773e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Final Non Local Ex contribution -1.63926628975 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479486478\r\n", @@ -16430,17 +16430,17 @@ "T00 ERR ... 14 0 +1.0904231683\r\n", "T00 ERR ... 15 0 +1.0921195357\r\n", "T00 ERR ... 16 0 +1.7121078357\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193606710084\r\n", "\t\t dy=0.0353547140009\r\n", - "\t\t dz=-0.0142953891774\r\n", + "\t\t dz=-0.0142953891773\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT calculation took 2.804790861 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT calculation took 2.825133649 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16455,26 +16455,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16494,8 +16494,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16514,23 +16514,23 @@ "T00 ERR ... Level = 14 PQP = +1.185716 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187304 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 GW calculation took 0.209992133 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.011795489secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 GW calculation took 0.208318909 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.011753164secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590450210929 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", @@ -16554,24 +16554,24 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:29 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29- Davidson ran for 0.012842914secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:29-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:19 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:19 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19- Davidson ran for 0.012803178secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:19-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838549782372 eV lamdba = +89.60 nm = +21.2209 = +0.9776 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5302 dy = +0.4089 dz = -0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5302 dy = -0.4089 dz = +0.3397 |d|^2 = +0.5638 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899924493520 eV lamdba = +89.21 nm = +21.2939 = +1.0287 = -8.4227\r\n", @@ -16583,7 +16583,7 @@ "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551152045788 eV lamdba = +85.22 nm = +22.7162 = +0.3387 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0702 dz = +0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0702 dz = -0.0443 |d|^2 = +0.0359 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601152862158 eV lamdba = +84.92 nm = +22.7822 = +0.3232 = -8.5043\r\n", @@ -16595,10 +16595,10 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990772476224 eV lamdba = +82.72 nm = +22.8543 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014770780725 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0179 dy = -0.0439 dz = +0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", @@ -16608,42 +16608,42 @@ "T00 ERR ... S = 10 Omega = +16.031811994956 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4409 dy = +1.0818 dz = +0.8258 |d|^2 = +2.0466 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:29 BSE calculation took 0.028311292 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:29 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:19 BSE calculation took 0.028170994 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:19 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:30 CG: #iterations: 1, estimated error: 4.81073266888e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:20 CG: #iterations: 1, estimated error: 4.81073266964e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008138909845\r\n", "T00 ERR ... Total energy [hrt]= 0.001724156439\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694274e-06 RMS Dmat=0.0001436156627 MaxDmat=0.00082678158\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2023-9-29 5:24:30 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Writing checkpoint to checkpoint_iter_9.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694281e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2023-10-6 5:20:20 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -16653,10 +16653,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:30 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:20 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -16710,78 +16710,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:30 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:20 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:20 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:21 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:31 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:21 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.035918401647\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2023-9-29 5:24:31 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2023-9-29 5:24:31 Delta Etot -0.016474225941\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:31 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.0306607162724\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot 0.000107881870207\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 0.000318946537651\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -0.00235133061729\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 2.04304566741e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.548950917e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.08204648119e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -2.42927455929e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 3.49909564904e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.88922671846e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 9.09400782302e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -4.53042048321e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy -40.230957482\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DIIs error 1.36294420756e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Delta Etot -3.04112290905e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Total Energy has converged to -3.04112291e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294421e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:21 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.219656568785\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.035918401647\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0164742259409\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.0306607162724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot 0.000107881870179\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 0.000318946537707\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -0.00235133061724\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 2.04304566734e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.54895134333e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2023-10-6 5:20:22 DIIs error 1.08204647961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:22 Delta Etot -2.42955877638e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:22 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 3.49909563068e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.88872933854e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 9.09400770454e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -4.52686776953e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy -40.230957482\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DIIs error 1.36294665907e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Delta Etot -3.06954461848e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36294666e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Final Non Local Ex contribution -1.63926628795 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479484809\r\n", @@ -16801,17 +16801,17 @@ "T00 ERR ... 14 0 +1.0904252837\r\n", "T00 ERR ... 15 0 +1.0921194365\r\n", "T00 ERR ... 16 0 +1.7121080246\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0193908901714\r\n", "\t\t dy=0.0353579235205\r\n", "\t\t dz=-0.0142991897414\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT calculation took 2.788961674 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:32 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT calculation took 2.991448351 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:32 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -16826,26 +16826,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:32 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -16865,8 +16865,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550784 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824557 \r\n", @@ -16885,23 +16885,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191519 \r\n", "T00 ERR ... Level = 15 PQP = +1.187307 DQP = +1.289811 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 GW calculation took 0.205644236 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.01232889secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 GW calculation took 0.203542636 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.011932466secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590378251002 eV lamdba = +106.99 nm = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", @@ -16909,11 +16909,11 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750216636577 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750216636576 eV lamdba = +90.18 nm = +22.2953 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943325046028 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", @@ -16925,32 +16925,32 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33- Davidson ran for 0.018333531secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:23 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:23 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:23 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23- Davidson ran for 0.016785134secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:23-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838520845897 eV lamdba = +89.60 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4088 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.899890198140 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1894 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", + "T00 ERR ... S = 2 Omega = +13.899890198139 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1894 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966235210321 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5771\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9015 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551129761586 eV lamdba = +85.22 nm = +22.7162 = +0.3388 = -8.5038\r\n", @@ -16958,63 +16958,63 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601150360765 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0656 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637524140370 eV lamdba = +84.71 nm = +22.8481 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1206 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1206 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990787877179 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +15.014795400449 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", + "T00 ERR ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", + "T00 ERR ... S = 9 Omega = +15.998976143326 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5876 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031815738036 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4413 dy = -1.0820 dz = -0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", + "T00 ERR ... S = 10 Omega = +16.031815738035 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4730\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4413 dy = +1.0820 dz = +0.8254 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:33 BSE calculation took 0.034335607 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:23 BSE calculation took 0.032234849 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:23 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:23 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:33 CG: #iterations: 1, estimated error: 2.35101934129e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:24 CG: #iterations: 1, estimated error: 2.35101934259e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008146013497\r\n", "T00 ERR ... Total energy [hrt]= 0.001724866804\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845474e-07 RMS Dmat=6.754438201e-05 MaxDmat=0.0003882751718\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Region:polarregion 1 is converged deltaE=7.103651356e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2023-9-29 5:24:33 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Writing checkpoint to checkpoint_iter_10.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.7544382e-05 MaxDmat=0.0003882751718\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Region:polarregion 1 is converged deltaE=7.103651362e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2023-10-6 5:20:24 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17024,10 +17024,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:33 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:33 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:33 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:24 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17081,78 +17081,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:34 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:24 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:24 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:25 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0359184011558\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0164742258369\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2023-9-29 5:24:35 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2023-9-29 5:24:35 Delta Etot -0.0306607159856\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:35 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot 0.000107881798925\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 0.000318946182039\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -0.00235133055185\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558832\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 2.04299058482e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.54894686691e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.08204104388e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.42955877638e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 3.49982298794e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -3.88858722999e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 9.09442035128e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DIIs error 1.36281109173e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Delta Etot -2.9487523534e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Total Energy has converged to -2.94875235e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281109e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2023-10-6 5:20:25 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2023-10-6 5:20:25 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:25 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0306607159857\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot 0.00010788179894\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 0.000318946181958\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -0.0023513305518\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 2.0429905852e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.54894743534e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 1.0820410435e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -2.42906139647e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:26 DIIs error 3.49982298254e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:26 Delta Etot -3.88908460991e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:26 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 9.09442029379e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -4.53610482509e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DIIs error 1.36280934511e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280935e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Final Non Local Ex contribution -1.6392662868 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479483211\r\n", @@ -17172,17 +17172,17 @@ "T00 ERR ... 14 0 +1.0904263813\r\n", "T00 ERR ... 15 0 +1.0921194728\r\n", "T00 ERR ... 16 0 +1.7121081955\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194054623401\r\n", "\t\t dy=0.035359538859\r\n", "\t\t dz=-0.0143011207828\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT calculation took 2.892295312 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:36 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT calculation took 2.861312264 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:36 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17197,26 +17197,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:36 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:36 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:36 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17236,8 +17236,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17256,23 +17256,23 @@ "T00 ERR ... Level = 14 PQP = +1.185717 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187297 DQP = +1.289810 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 GW calculation took 0.206326251 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.011655874secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 GW calculation took 0.208041398 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.011895666secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17282,7 +17282,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", @@ -17296,21 +17296,21 @@ "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:37 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:37 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37- Davidson ran for 0.012894103secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:37-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:27 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:27 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:27 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27- Davidson ran for 0.013792193secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:27-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838506640191 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", @@ -17328,19 +17328,19 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... S = 5 Omega = +14.601149540692 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -8.5043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998973119254 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -17350,42 +17350,42 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4415 dy = +1.0821 dz = +0.8252 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:37 BSE calculation took 0.028143161 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:27 BSE calculation took 0.035082989 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:27 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:27 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:37 CG: #iterations: 1, estimated error: 1.15274917659e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:28 CG: #iterations: 1, estimated error: 1.15274917406e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008149399292\r\n", "T00 ERR ... Total energy [hrt]= 0.001725205383\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990596e-06 RMS Dmat=3.26885725e-05 MaxDmat=0.0001881162363\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Region:polarregion 1 is converged deltaE=3.385795569e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2023-9-29 5:24:37 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Writing checkpoint to checkpoint_iter_11.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990582e-06 RMS Dmat=3.268857244e-05 MaxDmat=0.0001881162359\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Region:polarregion 1 is converged deltaE=3.385795552e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2023-10-6 5:20:28 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17395,10 +17395,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:37 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:28 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17452,78 +17452,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:37 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:28 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:39 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0359184009341\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.0164742257933\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.030660715859\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot 0.000107881764421\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2023-9-29 5:24:39 DIIs error 0.000318946011613\r\n", - "T00 ERR ... 2023-9-29 5:24:39 Delta Etot -0.00235133052112\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:39 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 2.04296438147e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.54894530372e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.230955032\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.08203845931e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.43090880758e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 3.50016894864e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -3.88780563298e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 9.09461755963e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -4.54178916698e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DIIs error 1.36284635124e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Delta Etot -2.8990143619e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Total Energy has converged to -2.89901436e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284635e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2023-10-6 5:20:29 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2023-10-6 5:20:29 Delta Etot -0.0164742257932\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:29 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.0306607158591\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot 0.000107881764436\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 0.000318946011578\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -0.00235133052115\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 2.04296438159e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.54894516161e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.230955032\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.08203845971e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -2.43062459049e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 3.5001689269e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.88801879581e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 9.0946176382e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -4.53397319689e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:30 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2023-10-6 5:20:30 DIIs error 1.36283465812e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Delta Etot -3.0340174817e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Total Energy has converged to -3.03401748e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36283466e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Final Non Local Ex contribution -1.63926628625 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479482359\r\n", @@ -17543,17 +17543,17 @@ "T00 ERR ... 14 0 +1.0904269123\r\n", "T00 ERR ... 15 0 +1.0921195005\r\n", "T00 ERR ... 16 0 +1.7121082860\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194123783367\r\n", "\t\t dy=0.0353603058229\r\n", "\t\t dz=-0.0143020631976\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT calculation took 2.796817179 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT calculation took 2.845905113 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17568,26 +17568,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17607,8 +17607,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17627,23 +17627,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933788 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 GW calculation took 0.2316922 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.011775784secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 GW calculation took 0.212968826 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.011816046secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590329093675 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -17667,36 +17667,36 @@ "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:40 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:40 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40- Davidson ran for 0.012945013secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:40-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:31 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:31 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31- Davidson ran for 0.013074561secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:31-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838499953470 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5303 dy = -0.4087 dz = +0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551114195996 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1704 dy = +0.0703 dz = -0.0444 |d|^2 = +0.0360 f = +0.0128\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148896628 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", @@ -17708,55 +17708,55 @@ "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990798793286 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014812454504 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998971734873 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", + "T00 ERR ... S = 9 Omega = +15.998971734874 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8939 dy = -0.8746 dz = +0.5878 |d|^2 = +1.9093 f = +0.7484\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031818467737 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", + "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8251 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:40 BSE calculation took 0.035864067 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:40 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:31 BSE calculation took 0.028542952 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:41 CG: #iterations: 0, estimated error: 2.59639219874e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:31 CG: #iterations: 0, estimated error: 2.59639219832e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008150807097\r\n", "T00 ERR ... Total energy [hrt]= 0.001725346164\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057401407e-07 RMS Dmat=1.562126842e-05 MaxDmat=8.998903954e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Region:polarregion 1 is converged deltaE=1.407804549e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2023-9-29 5:24:41 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Writing checkpoint to checkpoint_iter_12.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400839e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903961e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Region:polarregion 1 is converged deltaE=1.407804554e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2023-10-6 5:20:31 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +30.3000 +1.2704 +5.5205\r\n", "T00 ERR ... H +31.2392 +1.4802 +6.0301\r\n", "T00 ERR ... H +30.4910 +0.6554 +4.6433\r\n", "T00 ERR ... H +29.8500 +2.2100 +5.2100\r\n", "T00 ERR ... H +29.6200 +0.7500 +6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Total number of electrons: 10\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -17766,10 +17766,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2023-9-29 5:24:41 1350 External sites\r\n", + "T00 ERR ... 2023-10-6 5:20:31 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:31 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2023-10-6 5:20:31 1350 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +63.8902 +7.9543 +11.0171 -0.3282 +0.0090 +0.0011 -0.0060\r\n", "T00 ERR ... H +62.3892 +6.5470 +10.9796 +0.0824 +0.0094 +0.0029 -0.0001\r\n", @@ -17823,78 +17823,78 @@ "T00 ERR ... H +63.3627 +17.1020 +18.3492 +0.0819 -0.0014 -0.0005 +0.0014\r\n", "T00 ERR ... ... (1300 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:24:41 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:32 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:20:32 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:24:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:20:33 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:42 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0359184010677\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.016474225885\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.0306607159878\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.228602519\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot 0.000107881740604\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 0.000318945907448\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -0.00235133051967\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 2.04295312989e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.54894445106e-07\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2023-9-29 5:24:43 DIIs error 1.08203733627e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:43 Delta Etot -2.42977193921e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:43 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.230954105\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 3.50031737399e-06\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -3.88908460991e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 9.09470093612e-07\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -4.53610482509e-11\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DIIs error 1.36281112094e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36281112e-09\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.016474225885\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2023-10-6 5:20:33 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2023-10-6 5:20:33 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:33 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.228602519\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot 0.000107881740661\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 0.000318945907453\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -0.00235133051972\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 2.04295313161e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.54894395368e-07\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.08203733873e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -2.42998510203e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.230954105\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 3.50031741603e-06\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.88894250136e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 9.0947009518e-07\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -4.53184156868e-11\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DIIs error 1.36282044818e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Delta Etot -3.01980662698e-12\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282045e-09\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Final Non Local Ex contribution -1.63926628612 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -10.1479481419\r\n", @@ -17914,17 +17914,17 @@ "T00 ERR ... 14 0 +1.0904272018\r\n", "T00 ERR ... 15 0 +1.0921195649\r\n", "T00 ERR ... 16 0 +1.7121083820\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0194153826546\r\n", "\t\t dy=0.0353605995109\r\n", "\t\t dz=-0.0143024467086\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT calculation took 2.790717948 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 RPA level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW level range [0:16]\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT calculation took 2.920848809 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:34 RPA level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 GW level range [0:16]\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:34 BSE Hamiltonian has size 120x120\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -17939,26 +17939,26 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using 2 threads\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using 2 threads\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 30.3000 1.2704 5.5205\r\n", "T00 ERR ... 1 H 31.2392 1.4802 6.0301\r\n", "T00 ERR ... 2 H 30.4910 0.6554 4.6433\r\n", "T00 ERR ... 3 H 29.8500 2.2100 5.2100\r\n", "T00 ERR ... 4 H 29.6200 0.7500 6.2000\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:20:34 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:20:34 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Scissor shifting DFT energies by: 0 Hrt\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.215514 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -10.1479 VXC = -1.7031 S-X = -2.6689 S-C = +0.5631 GWA = -10.5506\r\n", @@ -17978,8 +17978,8 @@ "T00 ERR ... Level = 14 DFT = +1.0904 VXC = -0.3953 S-X = -0.1271 S-C = -0.1730 GWA = +1.1857\r\n", "T00 ERR ... Level = 15 DFT = +1.0921 VXC = -0.3946 S-X = -0.1268 S-C = -0.1726 GWA = +1.1873\r\n", "T00 ERR ... Level = 16 DFT = +1.7121 VXC = -0.3559 S-X = -0.1045 S-C = -0.0297 GWA = +1.9338\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -10.550598 DQP = -10.550783 \r\n", "T00 ERR ... Level = 1 PQP = -0.824112 DQP = -0.824556 \r\n", @@ -17998,23 +17998,23 @@ "T00 ERR ... Level = 14 PQP = +1.185718 DQP = +1.191513 \r\n", "T00 ERR ... Level = 15 PQP = +1.187298 DQP = +1.289817 \r\n", "T00 ERR ... Level = 16 PQP = +1.933789 DQP = +1.947619 \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 GW calculation took 0.204717548 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.014426248secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 GW calculation took 0.210254792 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.011945348secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -18038,32 +18038,32 @@ "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:24:44 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Matrix size : 120x120\r\n", - "T00 ERR ... 2023-9-29 5:24:44 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:24:44 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44- Davidson ran for 0.012898612secs.\r\n", - "T00 ERR ... 2023-9-29 5:24:44-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:20:35 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2023-10-6 5:20:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:20:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35- Davidson ran for 0.013021861secs.\r\n", + "T00 ERR ... 2023-10-6 5:20:35-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -8.3599\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5303 dy = +0.4086 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899862166586 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -8.4226\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6511 f = +0.2217\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +13.966254216114 eV lamdba = +88.79 nm = +21.3574 = +1.1861 = -8.5772\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551112061046 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", @@ -18071,18 +18071,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 77.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601148654678 eV lamdba = +84.92 nm = +22.7821 = +0.3234 = -8.5043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 6 Omega = +14.637543965233 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -8.4883\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1207 dy = -0.0282 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1207 dy = +0.0282 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.990800317417 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0879 dz = -0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014814843202 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0177 dy = -0.0439 dz = +0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.998971128831 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3577\r\n", @@ -18092,24 +18092,24 @@ "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -9.4731\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4416 dy = +1.0821 dz = +0.8250 |d|^2 = +2.0467 f = +0.8039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:24:44 BSE calculation took 0.031009249 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:24:44 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:20:35 BSE calculation took 0.028602153 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating polarregion 1\r\n", - "T00 ERR ... 2023-9-29 5:24:44 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating polarregion 1\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2023-9-29 5:24:45 CG: #iterations: 0, estimated error: 1.32052616899e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 CG: #iterations: 0, estimated error: 1.32052617864e-05\r\n", "T00 ERR ... Total static energy [hrt]= 0.0009102654542\r\n", "T00 ERR ... Total polar energy [hrt]= 0.0008151697285\r\n", "T00 ERR ... Total energy [hrt]= 0.001725435183\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Evaluating staticregion 2\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861256e-07 RMS Dmat=6.674983921e-06 MaxDmat=3.834895708e-05\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Region:polarregion 1 is converged deltaE=8.901880342e-08\r\n", - "T00 ERR ... 2023-9-29 5:24:45 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2023-9-29 5:24:45 Job converged after 13 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Evaluating staticregion 2\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Writing checkpoint to checkpoint_iter_13.hdf5\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861825e-07 RMS Dmat=6.674984032e-06 MaxDmat=3.834895772e-05\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Region:polarregion 1 is converged deltaE=8.901880538e-08\r\n", + "T00 ERR ... 2023-10-6 5:20:35 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2023-10-6 5:20:35 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -18141,10 +18141,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:24:45.926548Z", - "iopub.status.busy": "2023-09-29T05:24:45.926100Z", - "iopub.status.idle": "2023-09-29T05:24:45.930655Z", - "shell.execute_reply": "2023-09-29T05:24:45.930056Z" + "iopub.execute_input": "2023-10-06T05:20:36.548888Z", + "iopub.status.busy": "2023-10-06T05:20:36.548363Z", + "iopub.status.idle": "2023-10-06T05:20:36.552208Z", + "shell.execute_reply": "2023-10-06T05:20:36.551562Z" } }, "outputs": [], diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html index 3ea37d1ec..0ad0d7285 100644 --- a/xtp-tutorials/QMMM_LAMMPS.html +++ b/xtp-tutorials/QMMM_LAMMPS.html @@ -442,7 +442,7 @@

Interacting with the XTP command line interfaceQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM energy calculationQM calculation for pairs [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:25:9 Evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:0 Evaluating site 0\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -896,10 +896,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:26 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: -9.78384e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:17 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: -9.15934e-16\r\n", "T00 ERR ... RMSE of fit: 0.00257031\r\n", "T00 ERR ... RRMSE of fit: 0.23994\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -907,13 +907,13 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = -0.7024 dy = +0.1605 dz = -0.2943 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_0_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Finished evaluating site 0\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Finished evaluating site 0\r\n", "T00 ERR ... Saving data to molecule_0.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2023-9-29 5:25:29 Evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:20 Evaluating site 1\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -924,10 +924,10 @@ "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running ESPFIT\r\n", "T00 ERR ... ===== Running on 4 threads ===== \r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2023-9-29 5:25:46 Calculating ESP at CHELPG grid points\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 6.93889e-16\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2023-10-6 5:21:37 Calculating ESP at CHELPG grid points\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Netcharge constrained to 0\r\n", + "T00 ERR ... Sum of fitted charges: 6.245e-16\r\n", "T00 ERR ... RMSE of fit: 0.00254811\r\n", "T00 ERR ... RRMSE of fit: 0.238125\r\n", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -935,7 +935,7 @@ "T00 ERR ... El Dipole from exact qm density [e*bohr]:\r\n", "\t\t dx = +0.1975 dy = +0.7157 dz = -0.2336 |d|^2 = +0.6057\r\n", "T00 ERR ... Written charges to MP_FILES/frame_10000/n2s1/thiophene_1_n2s1.mps\r\n", - "T00 ERR ... 2023-9-29 5:25:49 Finished evaluating site 1\r\n", + "T00 ERR ... 2023-10-6 5:21:40 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -986,10 +986,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:49.733532Z", - "iopub.status.busy": "2023-09-29T05:25:49.733080Z", - "iopub.status.idle": "2023-09-29T05:25:52.182741Z", - "shell.execute_reply": "2023-09-29T05:25:52.181516Z" + "iopub.execute_input": "2023-10-06T05:21:40.304821Z", + "iopub.status.busy": "2023-10-06T05:21:40.304524Z", + "iopub.status.idle": "2023-10-06T05:21:42.756055Z", + "shell.execute_reply": "2023-10-06T05:21:42.755083Z" } }, "outputs": [ @@ -1003,7 +1003,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1039,10 +1039,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.188029Z", - "iopub.status.busy": "2023-09-29T05:25:52.187516Z", - "iopub.status.idle": "2023-09-29T05:25:52.661972Z", - "shell.execute_reply": "2023-09-29T05:25:52.660959Z" + "iopub.execute_input": "2023-10-06T05:21:42.760369Z", + "iopub.status.busy": "2023-10-06T05:21:42.760105Z", + "iopub.status.idle": "2023-10-06T05:21:43.229635Z", + "shell.execute_reply": "2023-10-06T05:21:43.228561Z" } }, "outputs": [], @@ -1063,10 +1063,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:25:52.666743Z", - "iopub.status.busy": "2023-09-29T05:25:52.666263Z", - "iopub.status.idle": "2023-09-29T05:26:44.548125Z", - "shell.execute_reply": "2023-09-29T05:26:44.547375Z" + "iopub.execute_input": "2023-10-06T05:21:43.234247Z", + "iopub.status.busy": "2023-10-06T05:21:43.233632Z", + "iopub.status.idle": "2023-10-06T05:22:35.568158Z", + "shell.execute_reply": "2023-10-06T05:22:35.567336Z" } }, "outputs": [ @@ -1080,7 +1080,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1100,7 +1100,7 @@ "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2023-9-29 5:26:1 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2023-10-6 5:21:52 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFTadding at \r\n", " position\r\n", "adding at \r\n", @@ -1113,7 +1113,7 @@ "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE\r\n", "T00 ERR ... Running BSECoupling\r\n", - "T00 ERR ... 2023-9-29 5:26:35 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2023-10-6 5:22:26 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1142,10 +1142,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:44.552240Z", - "iopub.status.busy": "2023-09-29T05:26:44.552001Z", - "iopub.status.idle": "2023-09-29T05:26:48.493713Z", - "shell.execute_reply": "2023-09-29T05:26:48.492313Z" + "iopub.execute_input": "2023-10-06T05:22:35.572395Z", + "iopub.status.busy": "2023-10-06T05:22:35.571824Z", + "iopub.status.idle": "2023-10-06T05:22:39.585380Z", + "shell.execute_reply": "2023-10-06T05:22:39.584560Z" } }, "outputs": [ @@ -1159,7 +1159,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1197,10 +1197,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.497740Z", - "iopub.status.busy": "2023-09-29T05:26:48.497484Z", - "iopub.status.idle": "2023-09-29T05:26:48.611452Z", - "shell.execute_reply": "2023-09-29T05:26:48.610056Z" + "iopub.execute_input": "2023-10-06T05:22:39.590291Z", + "iopub.status.busy": "2023-10-06T05:22:39.589736Z", + "iopub.status.idle": "2023-10-06T05:22:39.704125Z", + "shell.execute_reply": "2023-10-06T05:22:39.703316Z" } }, "outputs": [ @@ -1270,10 +1270,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.615681Z", - "iopub.status.busy": "2023-09-29T05:26:48.615155Z", - "iopub.status.idle": "2023-09-29T05:26:48.729137Z", - "shell.execute_reply": "2023-09-29T05:26:48.728351Z" + "iopub.execute_input": "2023-10-06T05:22:39.708698Z", + "iopub.status.busy": "2023-10-06T05:22:39.708190Z", + "iopub.status.idle": "2023-10-06T05:22:39.822720Z", + "shell.execute_reply": "2023-10-06T05:22:39.821917Z" } }, "outputs": [ @@ -1325,10 +1325,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:26:48.734032Z", - "iopub.status.busy": "2023-09-29T05:26:48.733298Z", - "iopub.status.idle": "2023-09-29T05:27:41.907692Z", - "shell.execute_reply": "2023-09-29T05:27:41.906850Z" + "iopub.execute_input": "2023-10-06T05:22:39.826842Z", + "iopub.status.busy": "2023-10-06T05:22:39.826616Z", + "iopub.status.idle": "2023-10-06T05:23:33.159587Z", + "shell.execute_reply": "2023-10-06T05:23:33.158759Z" } }, "outputs": [ @@ -1342,7 +1342,7 @@ "\r\n", "please submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n", + "xtp_parallel, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Oct 6 2023, 05:15:12)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1367,14 +1367,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 0 charge[e]= 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:26:49 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:22:40 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -1385,12 +1385,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -1400,97 +1400,97 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:26:49 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:26:49 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:40 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:22:40 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:22:41 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:51 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:42 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:52 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:22:43 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:26:53 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:22:44 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.081600252\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Total Energy -550.145805792\r\n", - "T00 ERR ... 2023-9-29 5:26:53 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2023-9-29 5:26:53 Delta Etot -0.0642055404944\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:53 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.17882103\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0330152381977\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244109338\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.0652883080883\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Total Energy -550.244947894\r\n", - "T00 ERR ... 2023-9-29 5:26:54 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2023-9-29 5:26:54 Delta Etot -0.000838555584892\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:54 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247082976\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00309252747624\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.00213508168292\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.246906584\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.00444659223998\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot 0.000176391448576\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Total Energy -550.247215354\r\n", - "T00 ERR ... 2023-9-29 5:26:55 DIIs error 0.000901969582512\r\n", - "T00 ERR ... 2023-9-29 5:26:55 Delta Etot -0.000308769827143\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:55 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224135\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 1.66359412147e-05\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -8.78082551026e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:56 DIIs error 7.44816655066e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:56 Delta Etot -2.13788098335e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:56 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224137\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 4.09973587756e-06\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -3.85512066714e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.57983854888e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.78488335223e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:57 DIIs error 3.53011653841e-07\r\n", - "T00 ERR ... 2023-9-29 5:26:57 Delta Etot -1.36424205266e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:26:57 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy -550.247224138\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DIIs error 1.91539285368e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Delta Etot -4.54747350886e-13\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539285e-08\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.081600252\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Total Energy -550.145805792\r\n", + "T00 ERR ... 2023-10-6 5:22:44 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2023-10-6 5:22:44 Delta Etot -0.0642055404949\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:44 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.17882103\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0330152381958\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244109338\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.0652883080877\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Total Energy -550.244947894\r\n", + "T00 ERR ... 2023-10-6 5:22:45 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2023-10-6 5:22:45 Delta Etot -0.000838555588189\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:45 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.247082976\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00309252747751\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot -0.00213508168383\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Total Energy -550.246906584\r\n", + "T00 ERR ... 2023-10-6 5:22:46 DIIs error 0.00444659224068\r\n", + "T00 ERR ... 2023-10-6 5:22:46 Delta Etot 0.000176391449713\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:46 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247215354\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 0.000901969582545\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -0.000308769826688\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224135\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 1.66359412264e-05\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -8.78082414602e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:47 DIIs error 7.44816655543e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:47 Delta Etot -2.14026840695e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:47 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224137\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 4.09973587502e-06\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -3.85284693039e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.57983853217e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -1.75305103767e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:48 DIIs error 3.53011637041e-07\r\n", + "T00 ERR ... 2023-10-6 5:22:48 Delta Etot -2.38742359215e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:22:48 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy -550.247224138\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DIIs error 1.91539336472e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539336e-08\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Final Non Local Ex contribution -11.544596585 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9735977642\r\n", @@ -1550,17 +1550,17 @@ "T00 ERR ... 54 0 +1.6255476375\r\n", "T00 ERR ... 55 0 +1.8645718795\r\n", "T00 ERR ... 56 0 +1.9753651815\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", - "\t\t dz=-0.0833289023722\r\n", + "\t\t dz=-0.0833289023723\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT calculation took 8.509472968 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:26:58 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT calculation took 8.572070452 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:49 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:26:58 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:49 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -1575,9 +1575,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -1587,20 +1587,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:26:58 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:26:58 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:26:58 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:22:49 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:22:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:22:49 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:22:50 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:22:50 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166439 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9736 VXC = -4.8359 S-X = -7.2740 S-C = -9.1023 GWA = -100.5140\r\n", @@ -1660,8 +1660,8 @@ "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 GWA = +1.8879\r\n", "T00 ERR ... Level = 55 DFT = +1.8646 VXC = -0.3876 S-X = -0.1147 S-C = +0.0032 GWA = +2.1406\r\n", "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -100.514041 DQP = -100.514070 \r\n", "T00 ERR ... Level = 1 PQP = -10.514945 DQP = -10.515280 \r\n", @@ -1720,23 +1720,23 @@ "T00 ERR ... Level = 54 PQP = +1.887856 DQP = +1.948671 \r\n", "T00 ERR ... Level = 55 PQP = +2.140569 DQP = +2.151560 \r\n", "T00 ERR ... Level = 56 PQP = +2.202959 DQP = +2.219519 \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 GW calculation took 2.096550799 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:0 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:0 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:0 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:0 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:1 0 200 \t 7.58e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:2 1 310 \t 1.05e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:4 2 420 \t 7.07e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7- Davidson ran for 6.836956529secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:7-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 GW calculation took 2.041890962 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:51 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:51 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:51 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:51 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:52 0 200 \t 7.58e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:53 1 310 \t 1.05e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:55 2 420 \t 7.07e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58- Davidson ran for 6.60851056secs.\r\n", + "T00 ERR ... 2023-10-6 5:22:58-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", @@ -1744,10 +1744,10 @@ "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.074096141470 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141469 eV lamdba = +204.15 nm = +14.0290 = -7.9549\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 85.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.651175902909 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", + "T00 ERR ... T = 4 Omega = +6.651175902908 eV lamdba = +186.43 nm = +14.1721 = -7.5209\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.119113565350 eV lamdba = +174.18 nm = +13.8290 = -6.7099\r\n", @@ -1762,16 +1762,16 @@ "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.808130418323 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", + "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -6.4628\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 59.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.861820701809 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", + "T00 ERR ... T = 11 Omega = +8.861820701810 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 12 Omega = +8.931777080493 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", + "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 96.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 13 Omega = +9.155621715267 eV lamdba = +135.44 nm = +15.0620 = -5.9063\r\n", @@ -1792,11 +1792,11 @@ "T00 ERR ... T = 18 Omega = +10.372249697088 eV lamdba = +119.55 nm = +16.6600 = -6.2877\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 76.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.741780841209 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", + "T00 ERR ... T = 19 Omega = +10.741780841210 eV lamdba = +115.44 nm = +17.3684 = -6.6266\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 20 Omega = +10.842252110402 eV lamdba = +114.37 nm = +17.5322 = -6.6899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.842871536274 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", + "T00 ERR ... T = 21 Omega = +10.842871536275 eV lamdba = +114.36 nm = +16.8598 = -6.0169\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 77.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 22 Omega = +10.871821171512 eV lamdba = +114.06 nm = +18.8968 = -8.0250\r\n", @@ -1810,10 +1810,10 @@ "T00 ERR ... T = 25 Omega = +11.145405777978 eV lamdba = +111.26 nm = +18.4633 = -7.3179\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 80.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.282093256349 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", + "T00 ERR ... T = 26 Omega = +11.282093256350 eV lamdba = +109.91 nm = +17.7995 = -6.5174\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 75.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.453990337265 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", + "T00 ERR ... T = 27 Omega = +11.453990337266 eV lamdba = +108.26 nm = +17.1892 = -5.7352\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", @@ -1837,15 +1837,15 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -6.8629\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 68.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.665145910551 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910552 eV lamdba = +97.91 nm = +19.4992 = -6.8341\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.755890120138 eV lamdba = +97.21 nm = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787729 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787730 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.102947112629 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", + "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193096834034 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -1857,7 +1857,7 @@ "T00 ERR ... T = 43 Omega = +13.496670493637 eV lamdba = +91.87 nm = +19.4551 = -5.9585\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 78.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.585237418376 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", + "T00 ERR ... T = 44 Omega = +13.585237418377 eV lamdba = +91.28 nm = +19.5368 = -5.9516\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 50.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.746273585826 eV lamdba = +90.21 nm = +20.6014 = -6.8551\r\n", @@ -1869,7 +1869,7 @@ "T00 ERR ... T = 47 Omega = +14.073826273694 eV lamdba = +88.11 nm = +20.4159 = -6.3421\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 53.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 48 Omega = +14.133680723328 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", + "T00 ERR ... T = 48 Omega = +14.133680723327 eV lamdba = +87.73 nm = +21.0086 = -6.8749\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 89.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.229822331260 eV lamdba = +87.14 nm = +20.8462 = -6.6164\r\n", @@ -1879,30 +1879,30 @@ "T00 ERR ... T = 51 Omega = +14.626321544760 eV lamdba = +84.78 nm = +20.3931 = -5.7668\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 87.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 52 Omega = +14.732968968492 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", + "T00 ERR ... T = 52 Omega = +14.732968968493 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm = +20.7041 = -5.9533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.797809421461 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", + "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879890 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.033548768185 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", + "T00 ERR ... T = 56 Omega = +15.033548768184 eV lamdba = +82.48 nm = +21.7466 = -6.7131\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 89.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 57 Omega = +15.218372685489 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", + "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753535 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404867 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", + "T00 ERR ... T = 60 Omega = +15.528998248809 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.663952593305 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", + "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 62.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 62 Omega = +15.742997432177 eV lamdba = +78.77 nm = +21.7923 = -6.0493\r\n", @@ -1911,58 +1911,58 @@ "T00 ERR ... T = 63 Omega = +15.764371834032 eV lamdba = +78.66 nm = +21.8317 = -6.0673\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 59.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.895014330041 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", + "T00 ERR ... T = 64 Omega = +15.895014330042 eV lamdba = +78.01 nm = +22.8397 = -6.9447\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +15.969211519634 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", + "T00 ERR ... T = 65 Omega = +15.969211519633 eV lamdba = +77.65 nm = +22.6676 = -6.6984\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 65.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", + "T00 ERR ... T = 66 Omega = +16.213130126458 eV lamdba = +76.48 nm = +22.9353 = -6.7222\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 88.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.343398782911 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", + "T00 ERR ... T = 67 Omega = +16.343398782912 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -6.7081\r\n", "T00 ERR ... HOMO-9 -> LUMO+1 : 80.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.587978914074 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052570 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 79.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.624358781249 eV lamdba = +74.59 nm = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.063848558632 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", + "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 73 Omega = +17.081968649521 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649523 eV lamdba = +72.59 nm = +23.6659 = -6.5839\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.140387510643 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510644 eV lamdba = +72.34 nm = +23.6413 = -6.5010\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 75 Omega = +17.248940274869 eV lamdba = +71.89 nm = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716291 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.398769255093 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", + "T00 ERR ... T = 77 Omega = +17.398769255094 eV lamdba = +71.27 nm = +24.0911 = -6.6924\r\n", "T00 ERR ... HOMO-3 -> LUMO+8 : 64.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.619100759615 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 79 Omega = +17.784924527354 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", + "T00 ERR ... T = 79 Omega = +17.784924527355 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 80 Omega = +18.038841468612 eV lamdba = +68.74 nm = +24.3755 = -6.3366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.110269417835 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", + "T00 ERR ... T = 81 Omega = +18.110269417837 eV lamdba = +68.47 nm = +24.3473 = -6.2370\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 66.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.191148135730 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", + "T00 ERR ... T = 82 Omega = +18.191148135732 eV lamdba = +68.17 nm = +25.1044 = -6.9133\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 50.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 83 Omega = +18.198838472260 eV lamdba = +68.14 nm = +24.4910 = -6.2922\r\n", @@ -1970,15 +1970,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.201043123708 eV lamdba = +68.13 nm = +24.4013 = -6.2002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.406707434041 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", + "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148601 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.575007133567 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", + "T00 ERR ... T = 89 Omega = +18.646947170118 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 94.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 90 Omega = +18.988244029254 eV lamdba = +65.30 nm = +25.0036 = -6.0154\r\n", @@ -1987,15 +1987,15 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497129 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330977 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.358225650149 eV lamdba = +64.06 nm = +25.4621 = -6.1038\r\n", "T00 ERR ... HOMO-8 -> LUMO+5 : 60.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.516935149280 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", + "T00 ERR ... T = 95 Omega = +19.516935149281 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.559910452611 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", + "T00 ERR ... T = 96 Omega = +19.559910452612 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772263980150 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", @@ -2008,27 +2008,27 @@ "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:7 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:7 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:7 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:7 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:8 0 200 \t 2.30e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:9 1 310 \t 1.39e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:11 2 420 \t 8.64e-04 \t 48.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14- Davidson ran for 7.050468559secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:14-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:22:58 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:22:58 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:22:58 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:22:58 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:22:59 0 200 \t 2.30e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:0 1 310 \t 1.39e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:2 2 420 \t 8.64e-04 \t 48.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5- Davidson ran for 7.261002291secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:5-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.263423651002 eV lamdba = +197.97 nm = +12.4758 = +0.6208 = -6.8331\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057 f = +0.0929\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0030 dy = -0.7102 dz = -0.3802 |d|^2 = +0.6490 f = +0.1025\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2036,31 +2036,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0062 dz = +0.0118 |d|^2 = +0.0002 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 96.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.681559754153 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0013 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 4 Omega = +7.681559754154 eV lamdba = +161.43 nm = +14.0648 = +0.3745 = -6.7578\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0013 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 98.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.275900856601 eV lamdba = +149.83 nm = +14.6129 = +0.5051 = -6.8420\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1058 dy = -0.1054 dz = +0.1973 |d|^2 = +0.0612 f = +0.0124\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.358955903603 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0896 dy = -0.2483 dz = +0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", + "T00 ERR ... S = 6 Omega = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -7.2313\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0896 dy = +0.2483 dz = -0.4566 |d|^2 = +1.4574 f = +0.2985\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +8.565727381820 eV lamdba = +144.76 nm = +14.5648 = +0.8880 = -6.8871\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0017 dy = -0.6182 dz = -0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0017 dy = +0.6182 dz = +0.3308 |d|^2 = +0.4916 f = +0.1032\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 93.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +8.847610149338 eV lamdba = +140.15 nm = +14.6677 = +0.2891 = -6.1092\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0002 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0002 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +9.080373076564 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0001 dz = -0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 9 Omega = +9.080373076563 eV lamdba = +136.56 nm = +15.3334 = +0.1936 = -6.4467\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0001 dz = +0.0002 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 86.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.305117626672 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", + "T00 ERR ... S = 10 Omega = +9.305117626673 eV lamdba = +133.26 nm = +14.8998 = +0.1243 = -5.7190\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", @@ -2069,23 +2069,23 @@ "T00 ERR ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -6.9574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0077 dz = +0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0077 dz = -0.0153 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569635 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -6.6048\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0904 dy = +0.0891 dz = -0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0904 dy = -0.0891 dz = +0.1670 |d|^2 = +0.0440 f = +0.0105\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 14 Omega = +10.142853691691 eV lamdba = +122.25 nm = +16.4341 = +1.1594 = -7.4507\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4254 dy = +0.0968 dz = -0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4254 dy = -0.0968 dz = +0.1777 |d|^2 = +0.2219 f = +0.0551\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 88.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0015 dy = +0.0006 dz = +0.0010 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 16 Omega = +10.380202448275 eV lamdba = +119.46 nm = +16.0851 = +0.3185 = -6.0234\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0079 dy = +0.0072 dz = -0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0079 dy = -0.0072 dz = +0.0134 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 91.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.532185529372 eV lamdba = +117.73 nm = +16.6662 = +0.1361 = -6.2701\r\n", @@ -2093,15 +2093,15 @@ "T00 ERR ... HOMO-2 -> LUMO+2 : 69.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 18 Omega = +10.961111829456 eV lamdba = +113.13 nm = +16.3750 = +0.0439 = -5.4577\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = -0.0024 dz = -0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0002 dy = +0.0024 dz = +0.0013 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 96.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 19 Omega = +11.006265568913 eV lamdba = +112.66 nm = +17.2087 = +1.1841 = -7.3866\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.8918 dz = +0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.8918 dz = -0.4769 |d|^2 = +1.0228 f = +0.2758\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0178 dy = +0.0150 dz = -0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", + "T00 ERR ... S = 20 Omega = +11.155437435172 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -5.9183\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0178 dy = -0.0150 dz = +0.0335 |d|^2 = +0.0017 f = +0.0005\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 87.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", @@ -2112,32 +2112,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = +0.0006 dz = +0.0005 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 23 Omega = +11.638173234494 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", + "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = +0.0005 dz = -0.0022 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 91.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.732444595895 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = +0.0068 dz = -0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 24 Omega = +11.732444595896 eV lamdba = +105.69 nm = +17.2225 = +0.2548 = -5.7449\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0081 dy = -0.0068 dz = +0.0127 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 73.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.734880568886 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0919 dy = +0.0852 dz = -0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", + "T00 ERR ... S = 25 Omega = +11.734880568885 eV lamdba = +105.67 nm = +18.1891 = +0.4068 = -6.8610\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0919 dy = -0.0852 dz = +0.1709 |d|^2 = +0.0449 f = +0.0129\r\n", "T00 ERR ... HOMO-4 -> LUMO+2 : 74.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +11.995510740546 eV lamdba = +103.37 nm = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0071 dy = +0.1867 dz = +0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", + "T00 ERR ... S = 27 Omega = +12.032056653075 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0071 dy = -0.1867 dz = -0.0851 |d|^2 = +0.0421 f = +0.0124\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 88.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.050707029808 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0545 dy = +0.0129 dz = -0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", + "T00 ERR ... S = 28 Omega = +12.050707029809 eV lamdba = +102.90 nm = +17.9128 = +0.3947 = -6.2568\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0545 dy = -0.0129 dz = +0.0233 |d|^2 = +0.0037 f = +0.0011\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 58.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.371078112666 eV lamdba = +100.23 nm = +18.1242 = +0.3464 = -6.0996\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3708 dy = -0.0844 dz = +0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3708 dy = +0.0844 dz = -0.1555 |d|^2 = +0.1688 f = +0.0511\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 30 Omega = +12.410152042692 eV lamdba = +99.92 nm = +18.4759 = +0.3072 = -6.3729\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0012 dy = +0.1348 dz = +0.0727 |d|^2 = +0.0235 f = +0.0071\r\n", @@ -2151,26 +2151,26 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8987 dy = +0.2055 dz = -0.3772 |d|^2 = +0.9922 f = +0.3168\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 33 Omega = +13.196624088841 eV lamdba = +93.96 nm = +19.0341 = +0.2796 = -6.1171\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0510 dy = +0.0297 dz = -0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0510 dy = -0.0297 dz = +0.0701 |d|^2 = +0.0084 f = +0.0027\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 66.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8633 dy = -0.1979 dz = +0.3641 |d|^2 = +0.9170 f = +0.2970\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 51.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.457047828836 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0501 dy = +0.0275 dz = -0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", + "T00 ERR ... S = 35 Omega = +13.457047828837 eV lamdba = +92.15 nm = +19.4582 = +0.2947 = -6.2959\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0501 dy = -0.0275 dz = +0.0557 |d|^2 = +0.0064 f = +0.0021\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 52.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.490151810180 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0000 dy = -0.0001 dz = -0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810182 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0001 dz = +0.0003 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 98.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.528015334159 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.1556 dz = -0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", + "T00 ERR ... S = 37 Omega = +13.528015334160 eV lamdba = +91.66 nm = +19.2255 = +0.4881 = -6.1857\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.1556 dz = +0.0833 |d|^2 = +0.0312 f = +0.0103\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 50.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 38 Omega = +13.587222121225 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", + "T00 ERR ... S = 38 Omega = +13.587222121224 eV lamdba = +91.26 nm = +19.2775 = +0.7051 = -6.3954\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9283 dy = -0.2115 dz = +0.3895 |d|^2 = +1.0582 f = +0.3522\r\n", "T00 ERR ... HOMO-3 -> LUMO+3 : 90.9%\r\n", "T00 ERR ... \r\n", @@ -2179,25 +2179,25 @@ "T00 ERR ... HOMO-7 -> LUMO+0 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 40 Omega = +13.814789502945 eV lamdba = +89.76 nm = +19.2527 = +0.3399 = -5.7778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0019 dy = +0.1569 dz = +0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0019 dy = -0.1569 dz = -0.0832 |d|^2 = +0.0316 f = +0.0107\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.838303499684 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", + "T00 ERR ... S = 41 Omega = +13.838303499685 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -6.2422\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0081 dy = -0.0045 dz = -0.0224 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 84.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 42 Omega = +14.107197557259 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9796 dy = +0.2243 dz = -0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", + "T00 ERR ... S = 42 Omega = +14.107197557260 eV lamdba = +87.90 nm = +20.0059 = +0.5217 = -6.4204\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9796 dy = -0.2243 dz = +0.4116 |d|^2 = +1.1793 f = +0.4076\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 43 Omega = +14.229723389708 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -6.6528\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.9747 dz = +0.5200 |d|^2 = +1.2205 f = +0.4255\r\n", "T00 ERR ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.400741691280 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0058 dy = -1.3423 dz = -0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", + "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -6.8508\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0058 dy = +1.3423 dz = +0.7193 |d|^2 = +2.3193 f = +0.8183\r\n", "T00 ERR ... HOMO-6 -> LUMO+3 : 68.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 45 Omega = +14.597323063058 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", + "T00 ERR ... S = 45 Omega = +14.597323063059 eV lamdba = +84.95 nm = +19.8760 = +0.2609 = -5.5396\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.3782 dz = -0.2029 |d|^2 = +0.1842 f = +0.0659\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", @@ -2206,19 +2206,19 @@ "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -6.5098\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0063 dy = -0.5688 dz = -0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0063 dy = +0.5688 dz = +0.3068 |d|^2 = +0.4177 f = +0.1511\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 64.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 48 Omega = +14.775361319289 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", + "T00 ERR ... S = 48 Omega = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903101 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0198 dy = -0.0152 dz = +0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0198 dy = +0.0152 dz = -0.0035 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 90.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 50 Omega = +14.931630723562 eV lamdba = +83.05 nm = +21.0548 = +0.4280 = -6.5512\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1656 dy = +0.1646 dz = -0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1656 dy = -0.1646 dz = +0.3069 |d|^2 = +0.1487 f = +0.0544\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 65.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.192869086357 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -5.9828\r\n", @@ -2234,31 +2234,31 @@ "T00 ERR ... HOMO-0 -> LUMO+9 : 71.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 54 Omega = +15.389211815203 eV lamdba = +80.58 nm = +21.6996 = +0.2628 = -6.5732\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0001 dy = -0.0174 dz = -0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0001 dy = +0.0174 dz = +0.0089 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 80.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 55 Omega = +15.489270308201 eV lamdba = +80.06 nm = +21.4245 = +0.8508 = -6.7859\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0049 dy = -1.2911 dz = -0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0049 dy = +1.2911 dz = +0.6897 |d|^2 = +2.1426 f = +0.8131\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.635680589536 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0108 dy = +0.0152 dz = +0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 56 Omega = +15.635680589537 eV lamdba = +79.31 nm = +21.3143 = +0.1649 = -5.8436\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0108 dy = -0.0152 dz = -0.0143 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.767401978124 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = -0.0005 dz = -0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... S = 57 Omega = +15.767401978125 eV lamdba = +78.64 nm = +21.5448 = +0.4577 = -6.2352\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = +0.0005 dz = +0.0136 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 61.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.834088721770 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +15.979461296498 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", + "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -5.5766\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1045 dy = -0.0888 dz = +0.2123 |d|^2 = +0.0639 f = +0.0250\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.182863123888 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1710 dy = -0.0370 dz = +0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", + "T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1710 dy = +0.0370 dz = -0.0697 |d|^2 = +0.0355 f = +0.0141\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 54.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 61 Omega = +16.228828115494 eV lamdba = +76.41 nm = +22.0371 = +0.3747 = -6.1830\r\n", @@ -2273,32 +2273,32 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.682082184780 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0006 dy = +0.0002 dz = +0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 64 Omega = +16.682082184779 eV lamdba = +74.33 nm = +22.9054 = +0.4007 = -6.6240\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0006 dy = -0.0002 dz = -0.0007 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 96.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7393 dy = -0.1693 dz = +0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.7393 dy = +0.1693 dz = -0.3095 |d|^2 = +0.6710 f = +0.2761\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049350 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -6.0784\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0016 dy = -0.0297 dz = -0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0016 dy = +0.0297 dz = +0.0164 |d|^2 = +0.0012 f = +0.0005\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 64.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 67 Omega = +16.973898716271 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6473 dy = +0.1472 dz = -0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", + "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -6.3193\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6473 dy = -0.1472 dz = +0.2702 |d|^2 = +0.5137 f = +0.2136\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 59.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.207005664713 eV lamdba = +72.06 nm = +23.0521 = +0.4690 = -6.3142\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0013 dy = -0.0582 dz = -0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0013 dy = +0.0582 dz = +0.0332 |d|^2 = +0.0045 f = +0.0019\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 76.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 69 Omega = +17.284934242963 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -6.9299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1774 dy = -0.1777 dz = +0.3373 |d|^2 = +0.1768 f = +0.0749\r\n", "T00 ERR ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736325 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0003 dy = -0.0004 dz = +0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0003 dy = +0.0004 dz = -0.0006 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 97.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -5.6512\r\n", @@ -2308,25 +2308,25 @@ "T00 ERR ... S = 72 Omega = +17.506559564602 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -6.4987\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6554 dy = +0.1498 dz = -0.2747 |d|^2 = +0.5274 f = +0.2262\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.658448328795 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0208 dy = -0.0073 dz = +0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", + "T00 ERR ... S = 73 Omega = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0208 dy = +0.0073 dz = -0.0351 |d|^2 = +0.0017 f = +0.0007\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 67.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.832222921433 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921435 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -7.1579\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.4499 dy = +0.4506 dz = -0.8353 |d|^2 = +1.1032 f = +0.4820\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.021387353089 eV lamdba = +68.81 nm = +23.8688 = +1.1177 = -6.9651\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0245 dy = +0.2335 dz = -0.4279 |d|^2 = +1.2872 f = +0.5683\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189453 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0043 dy = +0.6951 dz = +0.3712 |d|^2 = +0.6209 f = +0.2758\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 74.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.280564384457 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1432 dy = +0.0751 dz = -0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", + "T00 ERR ... S = 77 Omega = +18.280564384458 eV lamdba = +67.83 nm = +24.1717 = +0.5311 = -6.4223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1432 dy = -0.0751 dz = +0.1472 |d|^2 = +0.0478 f = +0.0214\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.283982068773 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", + "T00 ERR ... S = 78 Omega = +18.283982068775 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -6.3541\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1858 dy = -0.1062 dz = +0.2215 |d|^2 = +0.0949 f = +0.0425\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 73.1%\r\n", "T00 ERR ... \r\n", @@ -2338,31 +2338,31 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0023 dy = +0.0564 dz = +0.0289 |d|^2 = +0.0040 f = +0.0018\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.554177290448 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0004 dy = +0.0007 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.554177290451 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -6.5848\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0004 dy = -0.0007 dz = +0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.557197978771 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", + "T00 ERR ... S = 82 Omega = +18.557197978772 eV lamdba = +66.82 nm = +24.3735 = +0.2901 = -6.1064\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0364 dz = +0.0211 |d|^2 = +0.0018 f = +0.0008\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 75.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.916704390859 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = -0.4154 dz = -0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390860 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = +0.4154 dz = +0.2217 |d|^2 = +0.2217 f = +0.1028\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +18.980757746026 eV lamdba = +65.33 nm = +24.7639 = +0.5804 = -6.3635\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5734 dy = +0.1297 dz = -0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5734 dy = -0.1297 dz = +0.2407 |d|^2 = +0.4035 f = +0.1877\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 81.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.036341604842 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.4329 dz = -0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604843 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0018 dy = +0.4329 dz = +0.2321 |d|^2 = +0.2413 f = +0.1125\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 68.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 86 Omega = +19.337643363604 eV lamdba = +64.12 nm = +25.6226 = +0.7317 = -7.0166\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0459 dy = +0.0446 dz = -0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0459 dy = -0.0446 dz = +0.0845 |d|^2 = +0.0112 f = +0.0053\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 97.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.375432848465 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.2406 dz = +0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", + "T00 ERR ... S = 87 Omega = +19.375432848466 eV lamdba = +64.00 nm = +24.9603 = +0.5194 = -6.1043\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.2406 dz = -0.1288 |d|^2 = +0.0745 f = +0.0354\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -7.1101\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0008 dy = -0.0020 dz = -0.0015 |d|^2 = +0.0000 f = +0.0000\r\n", @@ -2372,8 +2372,8 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0018 dy = -0.5711 dz = -0.3054 |d|^2 = +0.4194 f = +0.1996\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803954 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0111 dy = -0.0007 dz = -0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", + "T00 ERR ... S = 90 Omega = +19.600799803955 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -6.3282\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0111 dy = +0.0007 dz = +0.0061 |d|^2 = +0.0002 f = +0.0001\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 91 Omega = +19.738325317148 eV lamdba = +62.82 nm = +25.5643 = +0.5672 = -6.3932\r\n", @@ -2385,24 +2385,24 @@ "T00 ERR ... HOMO-0 -> LUMO+12 : 56.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 93 Omega = +19.983406443167 eV lamdba = +62.05 nm = +25.5231 = +0.2049 = -5.7447\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1086 dy = +0.0238 dz = -0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1086 dy = -0.0238 dz = +0.0461 |d|^2 = +0.0145 f = +0.0071\r\n", "T00 ERR ... HOMO-9 -> LUMO+5 : 59.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.079008421050 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -6.2042\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.3723 dz = +0.2028 |d|^2 = +0.1798 f = +0.0885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 95 Omega = +20.083646573408 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", + "T00 ERR ... S = 95 Omega = +20.083646573410 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3755 dy = +0.0915 dz = -0.1542 |d|^2 = +0.1732 f = +0.0852\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 70.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.202989692083 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = +0.0095 dz = -0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", + "T00 ERR ... S = 96 Omega = +20.202989692084 eV lamdba = +61.38 nm = +26.1553 = +0.5266 = -6.4789\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = -0.0095 dz = +0.0164 |d|^2 = +0.0019 f = +0.0009\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.419705422125 eV lamdba = +60.73 nm = +26.7498 = +0.3174 = -6.6475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1117 dy = +0.1102 dz = -0.2056 |d|^2 = +0.0669 f = +0.0335\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 95.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 98 Omega = +20.509800195898 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", + "T00 ERR ... S = 98 Omega = +20.509800195899 eV lamdba = +60.46 nm = +26.0093 = +0.6194 = -6.1189\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0025 dy = -0.6932 dz = -0.3714 |d|^2 = +0.6185 f = +0.3108\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 99 Omega = +20.515415611502 eV lamdba = +60.44 nm = +26.4548 = +0.1619 = -6.1013\r\n", @@ -2413,12 +2413,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1239 dy = +0.0289 dz = -0.0513 |d|^2 = +0.0188 f = +0.0095\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:14 BSE calculation took 14.283620723 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:5 BSE calculation took 14.280279099 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:5 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:5 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -2429,14 +2429,14 @@ "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: staticregion size: 328 charge[e]= -7.26640969617e-14\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2023-9-29 5:27:14 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2023-10-6 5:23:6 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating qmregion 0\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -2447,12 +2447,12 @@ "T00 ERR ... H +8.6517 +4.3152 +6.8421\r\n", "T00 ERR ... H +8.6666 +8.2851 +8.9679\r\n", "T00 ERR ... H +6.4528 +7.9674 +7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Total number of electrons: 44\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:14 Convergence Options:\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Total number of electrons: 44\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -2462,10 +2462,10 @@ "T00 ERR ... \t\t Levelshift[Ha]: 0\r\n", "T00 ERR ... \t\t Levelshift end: 0.2\r\n", "T00 ERR ... \t\t Mixing Parameter alpha: 0.7\r\n", - "T00 ERR ... 2023-9-29 5:27:15 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:15 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2023-9-29 5:27:15 2952 External sites\r\n", + "T00 ERR ... 2023-10-6 5:23:6 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:6 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2023-10-6 5:23:6 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -2519,96 +2519,96 @@ "T00 ERR ... C +20.3070 +16.9618 -14.4877 -0.1503 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... ... (2902 sites not displayed)\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2023-9-29 5:27:16 Calculating atom density for Cadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:7 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2023-10-6 5:23:7 Calculating atom density for Cadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:17 Calculating atom density for Sadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:8 Calculating atom density for Sadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Calculating atom density for Hadding at \r\n", + "T00 ERR ... 2023-10-6 5:23:10 Calculating atom density for Hadding at \r\n", " position\r\n", "\r\n", - "T00 ERR ... 2023-9-29 5:27:19 STARTING SCF cycle\r\n", + "T00 ERR ... 2023-10-6 5:23:10 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 1 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Total Energy -550.085568308\r\n", - "T00 ERR ... 2023-9-29 5:27:19 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2023-9-29 5:27:19 Delta Etot 0\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:19 Iteration 2 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.149966224\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0643979164345\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 3 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.183102233\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0331360088496\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:20 Iteration 4 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Total Energy -550.248482102\r\n", - "T00 ERR ... 2023-9-29 5:27:20 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2023-9-29 5:27:20 Delta Etot -0.0653798694811\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 5 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.249359132\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.000877030216202\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 6 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Total Energy -550.251505345\r\n", - "T00 ERR ... 2023-9-29 5:27:21 DIIs error 0.00316902860053\r\n", - "T00 ERR ... 2023-9-29 5:27:21 Delta Etot -0.00214621286625\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:21 Iteration 7 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251335563\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.00439598524413\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot 0.000169782599414\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 8 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251637988\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 0.000892710689949\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -0.000302425525206\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 9 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Total Energy -550.251646292\r\n", - "T00 ERR ... 2023-9-29 5:27:22 DIIs error 1.59060069316e-05\r\n", - "T00 ERR ... 2023-9-29 5:27:22 Delta Etot -8.30334829516e-06\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:22 Iteration 10 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 9.32906559211e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -2.04829575523e-09\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 11 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646294\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.19171037063e-06\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -7.30551619199e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 12 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:23 DIIs error 3.41304245235e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:23 Delta Etot -1.23350218928e-10\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:23 Iteration 13 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.12495317294e-07\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Iteration 14 of 100\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy -550.251646295\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DIIs error 2.27911933483e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Delta Etot -9.09494701773e-13\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911933e-08\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Iteration 1 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:10 Total Energy -550.085568308\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 2 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.149966224\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0643979164372\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 3 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Total Energy -550.183102233\r\n", + "T00 ERR ... 2023-10-6 5:23:11 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2023-10-6 5:23:11 Delta Etot -0.0331360088489\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:11 Iteration 4 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.248482102\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.0653798694791\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 5 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.249359132\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00087703021768\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 6 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Total Energy -550.251505345\r\n", + "T00 ERR ... 2023-10-6 5:23:12 DIIs error 0.00316902860042\r\n", + "T00 ERR ... 2023-10-6 5:23:12 Delta Etot -0.00214621286739\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:12 Iteration 7 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251335563\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.00439598524406\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot 0.000169782600892\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 8 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251637988\r\n", + "T00 ERR ... 2023-10-6 5:23:13 DIIs error 0.000892710691849\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Delta Etot -0.000302425523387\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:13 Iteration 9 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:13 Total Energy -550.251646292\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 1.59060069575e-05\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -8.30335125102e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 10 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 9.32906561833e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -2.04738626053e-09\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 11 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Total Energy -550.251646294\r\n", + "T00 ERR ... 2023-10-6 5:23:14 DIIs error 3.19171036929e-06\r\n", + "T00 ERR ... 2023-10-6 5:23:14 Delta Etot -7.30210558686e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:14 Iteration 12 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 3.41304246274e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -1.23691279441e-10\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 13 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.12495318091e-07\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot -2.72848410532e-12\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Iteration 14 of 100\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy -550.251646295\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DIIs error 2.27911880768e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Delta Etot 0\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Total Energy has converged to 0[Ha] after 14 iterations. DIIS error is converged up to 2.27911881e-08\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Final Non Local Ex contribution -11.5452624665 Ha\r\n", "T00 ERR ... Orbital energies: \r\n", "T00 ERR ... index occupation energy(Hartree) \r\n", "T00 ERR ... 0 2 -88.9723078261\r\n", @@ -2668,17 +2668,17 @@ "T00 ERR ... 54 0 +1.6255836440\r\n", "T00 ERR ... 55 0 +1.8651641973\r\n", "T00 ERR ... 56 0 +1.9759184857\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778123\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT calculation took 9.80836677 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:24 RPA level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 GW level range [0:56]\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT calculation took 9.818365136 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:15 RPA level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 GW level range [0:56]\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2023-9-29 5:27:24 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:15 BSE Hamiltonian has size 1540x1540\r\n", "T00 ERR ... BSE without Hqp offdiagonal elements\r\n", "T00 ERR ... Running GW as: G0W0\r\n", "T00 ERR ... qp_sc_limit [Hartree]: 1e-05\r\n", @@ -2693,9 +2693,9 @@ "T00 ERR ... QP solver: grid\r\n", "T00 ERR ... QP grid steps: 1001\r\n", "T00 ERR ... QP grid spacing: 0.001\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using 4 threads\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using 4 threads\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2023-10-6 5:23:15 Molecule Coordinates [A] \r\n", "T00 ERR ... 0 C 7.2498 5.9987 6.9816\r\n", "T00 ERR ... 1 C 8.3941 5.2905 7.2231\r\n", "T00 ERR ... 2 S 9.4238 6.1259 8.2255\r\n", @@ -2705,20 +2705,20 @@ "T00 ERR ... 6 H 8.6517 4.3152 6.8421\r\n", "T00 ERR ... 7 H 8.6666 8.2851 8.9679\r\n", "T00 ERR ... 8 H 6.4528 7.9674 7.5999\r\n", - "T00 ERR ... 2023-9-29 5:27:24 DFT data was created by xtp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:24 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2023-9-29 5:27:25 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2023-9-29 5:27:25 Scissor shifting DFT energies by: 0 Hrt\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Not converged PQP states are:0\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Increase the grid search interval\r\n", + "T00 ERR ... 2023-10-6 5:23:15 DFT data was created by xtp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2023-10-6 5:23:15 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2023-10-6 5:23:16 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2023-10-6 5:23:16 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Not converged PQP states are:0\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Increase the grid search interval\r\n", "T00 ERR ... ====== Perturbative quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... DeltaHLGap = +0.166652 Hartree\r\n", "T00 ERR ... Level = 0 DFT = -88.9723 VXC = -4.8359 S-X = -7.2740 S-C = -11.0373 GWA = -102.4478\r\n", @@ -2778,8 +2778,8 @@ "T00 ERR ... Level = 54 DFT = +1.6256 VXC = -0.3929 S-X = -0.1275 S-C = -0.0612 GWA = +1.8298\r\n", "T00 ERR ... Level = 55 DFT = +1.8652 VXC = -0.3878 S-X = -0.1149 S-C = +0.0083 GWA = +2.1464\r\n", "T00 ERR ... Level = 56 DFT = +1.9759 VXC = -0.3805 S-X = -0.1061 S-C = -0.0419 GWA = +2.2084\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Full quasiparticle Hamiltonian \r\n", "T00 ERR ... ====== Diagonalized quasiparticle energies (Hartree) ====== \r\n", "T00 ERR ... Level = 0 PQP = -102.447805 DQP = -102.447831 \r\n", "T00 ERR ... Level = 1 PQP = -10.513718 DQP = -10.514032 \r\n", @@ -2838,46 +2838,46 @@ "T00 ERR ... Level = 54 PQP = +1.829840 DQP = +1.835975 \r\n", "T00 ERR ... Level = 55 PQP = +2.146378 DQP = +2.156691 \r\n", "T00 ERR ... Level = 56 PQP = +2.208405 DQP = +2.233251 \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 GW calculation took 1.981717734 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:26 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:26 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:26 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:27 0 200 \t 7.96e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:28 1 310 \t 1.04e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:30 2 420 \t 6.95e-04 \t 46.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33- Davidson ran for 6.731103287secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:33-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 GW calculation took 2.00087744 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:18 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:18 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:18 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:18 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:18 0 200 \t 7.96e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:19 1 310 \t 1.04e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:22 2 420 \t 6.95e-04 \t 46.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24- Davidson ran for 6.787042326secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:24-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:24 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +3.818144274953 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", + "T00 ERR ... T = 1 Omega = +3.818144274952 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +4.700383803467 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +6.160338379654 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379652 eV lamdba = +201.29 nm = +14.1197 = -7.9594\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 62.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +6.724265668358 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668356 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +7.131417844210 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 69.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +7.260458423364 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423365 eV lamdba = +170.79 nm = +14.1685 = -6.9080\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +7.631543394233 eV lamdba = +162.48 nm = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.432092313285 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", + "T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", @@ -2886,7 +2886,7 @@ "T00 ERR ... T = 10 Omega = +8.868063186401 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 11 Omega = +8.895186988329 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", + "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 71.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", @@ -2906,31 +2906,31 @@ "T00 ERR ... T = 17 Omega = +10.108273903769 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657141 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", + "T00 ERR ... T = 19 Omega = +10.842904490657 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", "T00 ERR ... HOMO-2 -> LUMO+4 : 50.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598946 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646066 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", + "T00 ERR ... T = 22 Omega = +11.003482183132 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156231 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156229 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 69.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816243 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 26 Omega = +11.331272108259 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 50.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747249 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.618312094533 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", + "T00 ERR ... T = 28 Omega = +11.618312094531 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 29 Omega = +11.704347183183 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", @@ -2943,33 +2943,33 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681370 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 51.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 35 Omega = +12.260441434391 eV lamdba = +101.14 nm = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", + "T00 ERR ... T = 36 Omega = +12.531466277604 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 37 Omega = +12.710559787058 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", + "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", "T00 ERR ... HOMO-5 -> LUMO+4 : 64.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 38 Omega = +12.850544800578 eV lamdba = +96.49 nm = +20.3996 = -7.5491\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.150170832345 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", + "T00 ERR ... T = 39 Omega = +13.150170832343 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", + "T00 ERR ... T = 40 Omega = +13.189696254019 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 41 Omega = +13.242730669189 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", + "T00 ERR ... T = 41 Omega = +13.242730669187 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 42 Omega = +13.364411234682 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", + "T00 ERR ... T = 42 Omega = +13.364411234681 eV lamdba = +92.78 nm = +19.6325 = -6.2681\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 69.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 43 Omega = +13.573118670494 eV lamdba = +91.36 nm = +19.5459 = -5.9728\r\n", "T00 ERR ... HOMO-2 -> LUMO+5 : 77.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 44 Omega = +13.748499637787 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", + "T00 ERR ... T = 44 Omega = +13.748499637785 eV lamdba = +90.19 nm = +19.6110 = -5.8625\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 45 Omega = +13.762662140950 eV lamdba = +90.10 nm = +20.6509 = -6.8883\r\n", "T00 ERR ... \r\n", @@ -2984,7 +2984,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 49 Omega = +14.331561768616 eV lamdba = +86.52 nm = +20.8957 = -6.5641\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 50 Omega = +14.446504635648 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", + "T00 ERR ... T = 50 Omega = +14.446504635647 eV lamdba = +85.83 nm = +20.2223 = -5.7758\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 51 Omega = +14.787761888354 eV lamdba = +83.85 nm = +20.5852 = -5.7974\r\n", "T00 ERR ... HOMO-5 -> LUMO+5 : 85.3%\r\n", @@ -2993,137 +2993,137 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998368 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306675 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400468 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 67.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 56 Omega = +15.096982424193 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", + "T00 ERR ... T = 56 Omega = +15.096982424192 eV lamdba = +82.14 nm = +21.5109 = -6.4140\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 90.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281667023801 eV lamdba = +81.14 nm = +21.2658 = -5.9842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", + "T00 ERR ... T = 58 Omega = +15.418273188635 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.445957717729 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", "T00 ERR ... HOMO-7 -> LUMO+1 : 54.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 60 Omega = +15.702647139990 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", + "T00 ERR ... T = 60 Omega = +15.702647139989 eV lamdba = +78.97 nm = +21.2964 = -5.5938\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", + "T00 ERR ... T = 61 Omega = +15.755970297525 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", + "T00 ERR ... T = 62 Omega = +15.794237212927 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 64 Omega = +15.927972286891 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", + "T00 ERR ... T = 64 Omega = +15.927972286889 eV lamdba = +77.85 nm = +22.8412 = -6.9133\r\n", "T00 ERR ... HOMO-2 -> LUMO+8 : 84.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 65 Omega = +16.046005198006 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", + "T00 ERR ... T = 65 Omega = +16.046005198005 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888103 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 67 Omega = +16.320942318624 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 68 Omega = +16.463292257126 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", + "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452737 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 70 Omega = +16.598967393838 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", + "T00 ERR ... T = 71 Omega = +16.714574093452 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.038817566685 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", + "T00 ERR ... T = 72 Omega = +17.038817566682 eV lamdba = +72.78 nm = +23.6233 = -6.5845\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 94.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 73 Omega = +17.131114659345 eV lamdba = +72.38 nm = +23.5008 = -6.3697\r\n", "T00 ERR ... HOMO-7 -> LUMO+4 : 52.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 74 Omega = +17.162778797203 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", + "T00 ERR ... T = 74 Omega = +17.162778797201 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.397706210723 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", + "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589560 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.775680793351 eV lamdba = +69.76 nm = +24.6533 = -6.8776\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 80 Omega = +18.132657928380 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", + "T00 ERR ... T = 80 Omega = +18.132657928379 eV lamdba = +68.38 nm = +24.5860 = -6.4533\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 81 Omega = +18.196865665538 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", + "T00 ERR ... T = 81 Omega = +18.196865665535 eV lamdba = +68.14 nm = +24.4517 = -6.2548\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 62.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", + "T00 ERR ... T = 82 Omega = +18.214602516956 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", + "T00 ERR ... T = 83 Omega = +18.249197808493 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm = +24.6667 = -6.3526\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 85 Omega = +18.435237257632 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", + "T00 ERR ... T = 85 Omega = +18.435237257631 eV lamdba = +67.26 nm = +25.1407 = -6.7055\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 56.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.501699434417 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", + "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", + "T00 ERR ... T = 88 Omega = +18.622429940185 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.628712152280 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", + "T00 ERR ... T = 89 Omega = +18.628712152279 eV lamdba = +66.56 nm = +25.4731 = -6.8444\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 92.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 90 Omega = +19.002898680088 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", + "T00 ERR ... T = 90 Omega = +19.002898680087 eV lamdba = +65.25 nm = +25.4863 = -6.4834\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 91 Omega = +19.071422138346 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", + "T00 ERR ... T = 91 Omega = +19.071422138345 eV lamdba = +65.02 nm = +25.1026 = -6.0312\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", + "T00 ERR ... T = 92 Omega = +19.120040627453 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", + "T00 ERR ... T = 93 Omega = +19.322600842755 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 68.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.442816922447 eV lamdba = +63.78 nm = +25.7062 = -6.2633\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 95 Omega = +19.450489043883 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", + "T00 ERR ... T = 95 Omega = +19.450489043882 eV lamdba = +63.75 nm = +26.4481 = -6.9976\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", + "T00 ERR ... T = 96 Omega = +19.625262453690 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", + "T00 ERR ... T = 99 Omega = +19.892712469764 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2023-9-29 5:27:33 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2023-9-29 5:27:33 DPR Correction\r\n", - "T00 ERR ... 2023-9-29 5:27:33 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2023-9-29 5:27:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2023-9-29 5:27:34 0 200 \t 2.29e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:36 1 310 \t 1.38e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:38 2 420 \t 8.44e-04 \t 47.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41- Davidson ran for 7.556162212secs.\r\n", - "T00 ERR ... 2023-9-29 5:27:41-----------------------------------\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2023-10-6 5:23:25 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2023-10-6 5:23:25 DPR Correction\r\n", + "T00 ERR ... 2023-10-6 5:23:25 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2023-10-6 5:23:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2023-10-6 5:23:25 0 200 \t 2.29e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:27 1 310 \t 1.38e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:29 2 420 \t 8.44e-04 \t 47.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32- Davidson ran for 7.571684101secs.\r\n", + "T00 ERR ... 2023-10-6 5:23:32-----------------------------------\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +6.277221403723 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.7165 dy = -0.1500 dz = +0.3083 |d|^2 = +0.6309 f = +0.0970\r\n", @@ -3134,26 +3134,26 @@ "T00 ERR ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 3 Omega = +7.602964057434 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0391 dy = +0.0062 dz = +0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0391 dy = -0.0062 dz = -0.0029 |d|^2 = +0.0016 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 66.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 4 Omega = +7.686029367839 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0033 dy = +0.0172 dz = +0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", + "T00 ERR ... S = 4 Omega = +7.686029367840 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -6.7596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0033 dy = -0.0172 dz = -0.0104 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-1 -> LUMO+1 : 67.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1022 dy = -0.1049 dz = +0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1022 dy = +0.1049 dz = -0.1982 |d|^2 = +0.0607 f = +0.0122\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 6 Omega = +8.428089555983 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555981 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -7.2154\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0736 dy = -0.2474 dz = +0.4487 |d|^2 = +1.4152 f = +0.2922\r\n", "T00 ERR ... HOMO-0 -> LUMO+2 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +8.639968781550 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781549 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -6.8914\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0075 dy = -0.5999 dz = -0.3213 |d|^2 = +0.4632 f = +0.0980\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 8 Omega = +8.950120029682 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = +0.0043 dz = -0.0021 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 72.1%\r\n", "T00 ERR ... \r\n", @@ -3161,12 +3161,12 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0028 dy = +0.0030 dz = +0.0033 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-0 -> LUMO+4 : 67.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +9.438749684361 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", + "T00 ERR ... S = 10 Omega = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -5.8942\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0553 dy = -0.0532 dz = +0.0903 |d|^2 = +0.0140 f = +0.0032\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -6.9321\r\n", @@ -3177,62 +3177,62 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 88.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 14 Omega = +10.164272538702 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", + "T00 ERR ... S = 14 Omega = +10.164272538701 eV lamdba = +122.00 nm = +16.4605 = +1.1615 = -7.4578\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4310 dy = +0.0921 dz = -0.1782 |d|^2 = +0.2259 f = +0.0563\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 15 Omega = +10.306594247822 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0112 dy = -0.0125 dz = -0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... S = 15 Omega = +10.306594247821 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -6.9629\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0112 dy = +0.0125 dz = +0.0014 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 16 Omega = +10.516335512753 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0026 dy = -0.0420 dz = -0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", + "T00 ERR ... S = 16 Omega = +10.516335512752 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -6.2341\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0026 dy = +0.0420 dz = +0.0186 |d|^2 = +0.0021 f = +0.0005\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0036 dy = -0.0147 dz = +0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0036 dy = +0.0147 dz = -0.0050 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 18 Omega = +10.952134699057 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", + "T00 ERR ... S = 18 Omega = +10.952134699058 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -7.3861\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0073 dy = +0.8963 dz = +0.4817 |d|^2 = +1.0355 f = +0.2778\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 19 Omega = +11.108263548521 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0022 dy = +0.0027 dz = -0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 19 Omega = +11.108263548522 eV lamdba = +111.63 nm = +16.5456 = +0.0517 = -5.4890\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0022 dy = -0.0027 dz = +0.0117 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+5 : 95.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 20 Omega = +11.322889663396 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0267 dy = +0.0277 dz = -0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", + "T00 ERR ... S = 20 Omega = +11.322889663394 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -6.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0267 dy = -0.0277 dz = +0.0649 |d|^2 = +0.0057 f = +0.0016\r\n", "T00 ERR ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0200 dz = -0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015157 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0027 dy = +0.0200 dz = +0.0130 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.607925466269 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0144 dy = +0.0185 dz = -0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", + "T00 ERR ... S = 22 Omega = +11.607925466268 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -6.0625\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0144 dy = -0.0185 dz = +0.0251 |d|^2 = +0.0012 f = +0.0003\r\n", "T00 ERR ... HOMO-0 -> LUMO+7 : 79.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.662795963860 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0123 dy = +0.0113 dz = +0.0176 |d|^2 = +0.0006 f = +0.0002\r\n", "T00 ERR ... HOMO-5 -> LUMO+1 : 62.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 24 Omega = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", + "T00 ERR ... S = 24 Omega = +11.756860002565 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -6.8268\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0834 dy = -0.0943 dz = +0.1890 |d|^2 = +0.0515 f = +0.0148\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 25 Omega = +11.901558729543 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0150 dy = -0.0235 dz = +0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", + "T00 ERR ... S = 25 Omega = +11.901558729542 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -5.6823\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0150 dy = +0.0235 dz = -0.0264 |d|^2 = +0.0015 f = +0.0004\r\n", "T00 ERR ... HOMO-1 -> LUMO+6 : 79.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 26 Omega = +12.037040775788 eV lamdba = +103.02 nm = +18.0261 = +0.4450 = -6.4341\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0131 dy = +0.0147 dz = -0.0028 |d|^2 = +0.0004 f = +0.0001\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 53.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 27 Omega = +12.112288296278 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", + "T00 ERR ... S = 27 Omega = +12.112288296277 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -7.0530\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0000 dy = -0.1628 dz = -0.0990 |d|^2 = +0.0363 f = +0.0108\r\n", "T00 ERR ... HOMO-5 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 28 Omega = +12.150320215136 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = -0.0845 dz = +0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", + "T00 ERR ... S = 28 Omega = +12.150320215135 eV lamdba = +102.05 nm = +17.6356 = +0.1925 = -5.6778\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = +0.0845 dz = -0.1210 |d|^2 = +0.0256 f = +0.0076\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 90.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 29 Omega = +12.369737882802 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", @@ -3241,30 +3241,30 @@ "T00 ERR ... S = 30 Omega = +12.443950433078 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -5.9801\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2044 dy = +0.0526 dz = -0.0840 |d|^2 = +0.0516 f = +0.0157\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041959 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", "T00 ERR ... HOMO-6 -> LUMO+2 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 32 Omega = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8834 dy = -0.1992 dz = +0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", + "T00 ERR ... S = 32 Omega = +12.976553297252 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -6.5344\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8834 dy = +0.1992 dz = -0.3724 |d|^2 = +0.9588 f = +0.3048\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 33 Omega = +13.206284012300 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -1.0327 dy = +0.2502 dz = -0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", + "T00 ERR ... S = 33 Omega = +13.206284012301 eV lamdba = +93.89 nm = +19.0327 = +0.9571 = -6.7836\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +1.0327 dy = -0.2502 dz = +0.4241 |d|^2 = +1.3090 f = +0.4235\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 34 Omega = +13.275217384893 eV lamdba = +93.41 nm = +19.3090 = +0.3481 = -6.3819\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0382 dy = -0.0228 dz = +0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0382 dy = +0.0228 dz = -0.0967 |d|^2 = +0.0113 f = +0.0037\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 54.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 35 Omega = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0087 dy = -0.0341 dz = +0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", + "T00 ERR ... S = 35 Omega = +13.560399064693 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -6.1401\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0087 dy = +0.0341 dz = -0.1210 |d|^2 = +0.0159 f = +0.0053\r\n", "T00 ERR ... HOMO-7 -> LUMO+0 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 36 Omega = +13.599049754541 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", + "T00 ERR ... S = 36 Omega = +13.599049754538 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -6.5395\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0070 dy = -0.0147 dz = -0.0015 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 97.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 37 Omega = +13.606935903295 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0825 dy = +0.2668 dz = +0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", + "T00 ERR ... S = 37 Omega = +13.606935903296 eV lamdba = +91.13 nm = +19.3205 = +0.4711 = -6.1847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0825 dy = -0.2668 dz = -0.0796 |d|^2 = +0.0843 f = +0.0281\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 38 Omega = +13.693115965999 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -6.3413\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6668 dy = +0.0795 dz = -0.2459 |d|^2 = +0.5114 f = +0.1716\r\n", @@ -3276,8 +3276,8 @@ "T00 ERR ... S = 40 Omega = +13.887476927375 eV lamdba = +89.29 nm = +19.3568 = +0.2959 = -5.7653\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0103 dy = +0.2710 dz = +0.1354 |d|^2 = +0.0919 f = +0.0313\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130472 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0366 dy = -0.0150 dz = -0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0366 dy = +0.0150 dz = +0.0082 |d|^2 = +0.0016 f = +0.0006\r\n", "T00 ERR ... HOMO-1 -> LUMO+8 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 42 Omega = +14.137623956323 eV lamdba = +87.71 nm = +20.0551 = +0.5871 = -6.5045\r\n", @@ -3293,22 +3293,22 @@ "T00 ERR ... HOMO-6 -> LUMO+3 : 60.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 45 Omega = +14.592853690428 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0202 dy = -0.0146 dz = +0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... S = 46 Omega = +14.691717588701 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0388 dy = -0.8148 dz = -0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0388 dy = +0.8148 dz = +0.4023 |d|^2 = +0.8273 f = +0.3013\r\n", "T00 ERR ... HOMO-6 -> LUMO+4 : 54.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 48 Omega = +14.882187874598 eV lamdba = +83.32 nm = +20.2671 = +0.3229 = -5.7077\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5647 dy = -0.0351 dz = +0.2955 |d|^2 = +0.4074 f = +0.1486\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 49 Omega = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", + "T00 ERR ... S = 49 Omega = +14.928613007807 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1771 dy = +0.1686 dz = -0.3305 |d|^2 = +0.1690 f = +0.0618\r\n", "T00 ERR ... HOMO-8 -> LUMO+0 : 53.5%\r\n", "T00 ERR ... \r\n", @@ -3317,45 +3317,45 @@ "T00 ERR ... HOMO-5 -> LUMO+5 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 51 Omega = +15.305042766790 eV lamdba = +81.02 nm = +20.8843 = +0.4161 = -5.9954\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1176 dy = -0.3718 dz = -0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1176 dy = +0.3718 dz = +0.1336 |d|^2 = +0.1699 f = +0.0637\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 52 Omega = +15.316311114506 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -5.9764\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4515 dy = +0.0009 dz = -0.2445 |d|^2 = +0.2637 f = +0.0989\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 53 Omega = +15.407588894006 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0135 dy = -0.0022 dz = +0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894004 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0135 dy = +0.0022 dz = -0.0533 |d|^2 = +0.0030 f = +0.0011\r\n", "T00 ERR ... HOMO-7 -> LUMO+2 : 64.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 54 Omega = +15.438495104255 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", + "T00 ERR ... S = 54 Omega = +15.438495104254 eV lamdba = +80.32 nm = +21.4750 = +0.4081 = -6.4445\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1188 dy = -0.1284 dz = +0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788022 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... S = 56 Omega = +15.776849875524 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", + "T00 ERR ... S = 57 Omega = +15.903027841706 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1622 dy = +0.0049 dz = -0.0348 |d|^2 = +0.0275 f = +0.0107\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 53.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 58 Omega = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5481 dy = +0.1608 dz = -0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", + "T00 ERR ... S = 58 Omega = +15.928636719951 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -6.3596\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5481 dy = -0.1608 dz = +0.2226 |d|^2 = +0.3758 f = +0.1467\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 59 Omega = +16.161317413483 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -5.8233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0397 dy = +0.2694 dz = -0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0397 dy = -0.2694 dz = +0.0638 |d|^2 = +0.0782 f = +0.0310\r\n", "T00 ERR ... HOMO-5 -> LUMO+7 : 59.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 60 Omega = +16.165981716060 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -6.0649\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0868 dy = -0.2849 dz = -0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0868 dy = +0.2849 dz = +0.2737 |d|^2 = +0.1636 f = +0.0648\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 61 Omega = +16.257142990328 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", + "T00 ERR ... S = 61 Omega = +16.257142990327 eV lamdba = +76.27 nm = +22.1329 = +0.9278 = -6.8036\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2305 dy = -0.2933 dz = -0.0407 |d|^2 = +0.1408 f = +0.0561\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 62 Omega = +16.284808123870 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", + "T00 ERR ... S = 62 Omega = +16.284808123869 eV lamdba = +76.14 nm = +21.9693 = +0.4125 = -6.0970\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0901 dy = +0.3885 dz = +0.2262 |d|^2 = +0.2102 f = +0.0839\r\n", "T00 ERR ... HOMO-3 -> LUMO+7 : 73.5%\r\n", "T00 ERR ... \r\n", @@ -3363,54 +3363,54 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1649 dy = +0.5202 dz = +0.3658 |d|^2 = +0.4316 f = +0.1733\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 64 Omega = +16.713529772272 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", + "T00 ERR ... S = 64 Omega = +16.713529772271 eV lamdba = +74.19 nm = +22.9392 = +0.4020 = -6.6276\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0097 dy = -0.0070 dz = +0.0200 |d|^2 = +0.0005 f = +0.0002\r\n", "T00 ERR ... HOMO-8 -> LUMO+2 : 59.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 65 Omega = +16.904014962337 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", + "T00 ERR ... S = 65 Omega = +16.904014962336 eV lamdba = +73.36 nm = +22.4277 = +0.3124 = -5.8361\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8046 dy = +0.1723 dz = -0.3501 |d|^2 = +0.7997 f = +0.3312\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 66.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 66 Omega = +16.988094288098 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", + "T00 ERR ... S = 66 Omega = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -6.2749\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.4239 dy = +0.1363 dz = -0.1748 |d|^2 = +0.2288 f = +0.0952\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 67 Omega = +17.034095975148 eV lamdba = +72.80 nm = +22.8272 = +0.3359 = -6.1290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0240 dy = -0.0090 dz = -0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0240 dy = +0.0090 dz = +0.0001 |d|^2 = +0.0007 f = +0.0003\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 68 Omega = +17.214715383253 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1186 dy = +0.0235 dz = +0.0735 |d|^2 = +0.0200 f = +0.0084\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 69 Omega = +17.292747174785 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", + "T00 ERR ... S = 69 Omega = +17.292747174783 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -6.5095\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0638 dy = +0.0274 dz = -0.0478 |d|^2 = +0.0071 f = +0.0030\r\n", "T00 ERR ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204968 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204966 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2415 dy = -0.1285 dz = +0.2594 |d|^2 = +0.1421 f = +0.0602\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -6.1299\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2163 dy = +0.0414 dz = -0.1116 |d|^2 = +0.0609 f = +0.0261\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 72 Omega = +17.520647809135 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.8686 dy = +0.2297 dz = -0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", + "T00 ERR ... S = 72 Omega = +17.520647809134 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -6.0323\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8686 dy = -0.2297 dz = +0.3618 |d|^2 = +0.9382 f = +0.4027\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 73 Omega = +17.715314073744 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.2562 dy = -0.2285 dz = +0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", + "T00 ERR ... S = 73 Omega = +17.715314073742 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -6.7390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.2562 dy = +0.2285 dz = -0.4571 |d|^2 = +0.3268 f = +0.1418\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783157 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3664 dy = +0.4047 dz = -0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", + "T00 ERR ... S = 75 Omega = +18.087259572580 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0716 dy = +0.6575 dz = +0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 77 Omega = +18.320320702132 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1445 dy = -0.0036 dz = +0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", + "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1445 dy = +0.0036 dz = -0.1074 |d|^2 = +0.0324 f = +0.0146\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 78 Omega = +18.362325034040 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", + "T00 ERR ... S = 78 Omega = +18.362325034037 eV lamdba = +67.53 nm = +24.4927 = +0.1908 = -6.3211\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1537 dy = -0.1104 dz = +0.2310 |d|^2 = +0.0892 f = +0.0401\r\n", "T00 ERR ... HOMO-0 -> LUMO+11 : 76.3%\r\n", "T00 ERR ... \r\n", @@ -3418,45 +3418,45 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0027 dy = -0.0905 dz = -0.0626 |d|^2 = +0.0121 f = +0.0055\r\n", "T00 ERR ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0332 dy = -0.0930 dz = -0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", + "T00 ERR ... S = 80 Omega = +18.569586899642 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -6.1930\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0332 dy = +0.0930 dz = +0.0308 |d|^2 = +0.0107 f = +0.0049\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0034 dy = -0.0018 dz = -0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891392 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0034 dy = +0.0018 dz = +0.0064 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-1 -> LUMO+11 : 95.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 82 Omega = +18.645266375804 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0233 dy = -0.1204 dz = -0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", + "T00 ERR ... S = 82 Omega = +18.645266375803 eV lamdba = +66.50 nm = +24.2065 = +0.3843 = -5.9456\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0233 dy = +0.1204 dz = +0.0524 |d|^2 = +0.0178 f = +0.0081\r\n", "T00 ERR ... HOMO-9 -> LUMO+3 : 64.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0364 dy = -0.4663 dz = -0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", + "T00 ERR ... S = 83 Omega = +18.951259034698 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -6.3290\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0364 dy = +0.4663 dz = +0.2319 |d|^2 = +0.2726 f = +0.1266\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -6.2964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5850 dy = -0.1094 dz = +0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5850 dy = +0.1094 dz = -0.2473 |d|^2 = +0.4154 f = +0.1938\r\n", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0422 dy = -0.4131 dz = -0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", + "T00 ERR ... S = 85 Omega = +19.094894470988 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0422 dy = +0.4131 dz = +0.2431 |d|^2 = +0.2315 f = +0.1083\r\n", "T00 ERR ... HOMO-7 -> LUMO+5 : 65.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 86 Omega = +19.319493090348 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0489 dy = -0.0392 dz = +0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", + "T00 ERR ... S = 86 Omega = +19.319493090347 eV lamdba = +64.18 nm = +25.6091 = +0.7397 = -7.0293\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0489 dy = +0.0392 dz = -0.0885 |d|^2 = +0.0118 f = +0.0056\r\n", "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0009 dy = +0.0064 dz = -0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", + "T00 ERR ... S = 87 Omega = +19.374810351152 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -7.1272\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0009 dy = -0.0064 dz = +0.0041 |d|^2 = +0.0001 f = +0.0000\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 95.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 88 Omega = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0245 dy = -0.4296 dz = -0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", + "T00 ERR ... S = 88 Omega = +19.410446281933 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -6.1964\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0245 dy = +0.4296 dz = +0.2052 |d|^2 = +0.2272 f = +0.1081\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0196 dy = -0.4357 dz = -0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", + "T00 ERR ... S = 89 Omega = +19.519116513730 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -6.1367\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0196 dy = +0.4357 dz = +0.2428 |d|^2 = +0.2491 f = +0.1191\r\n", "T00 ERR ... HOMO-7 -> LUMO+6 : 89.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.715914892807 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", + "T00 ERR ... S = 90 Omega = +19.715914892806 eV lamdba = +62.89 nm = +25.7890 = +0.2633 = -6.3365\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0232 dy = +0.0088 dz = +0.0155 |d|^2 = +0.0009 f = +0.0004\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 88.9%\r\n", "T00 ERR ... \r\n", @@ -3464,20 +3464,20 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5028 dy = -0.1235 dz = +0.2060 |d|^2 = +0.3105 f = +0.1507\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0617 dy = -0.1065 dz = +0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0617 dy = +0.1065 dz = -0.0042 |d|^2 = +0.0152 f = +0.0074\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 81.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 93 Omega = +19.973429692381 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3574 dy = +0.0914 dz = -0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", + "T00 ERR ... S = 93 Omega = +19.973429692379 eV lamdba = +62.08 nm = +26.3953 = +0.5587 = -6.9806\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.3574 dy = -0.0914 dz = +0.1517 |d|^2 = +0.1591 f = +0.0779\r\n", "T00 ERR ... HOMO-2 -> LUMO+10 : 86.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 94 Omega = +20.070715566547 eV lamdba = +61.78 nm = +25.6566 = +0.1807 = -5.7666\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0714 dy = +0.1117 dz = +0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0714 dy = -0.1117 dz = -0.0969 |d|^2 = +0.0269 f = +0.0132\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 95 Omega = +20.134450706712 eV lamdba = +61.59 nm = +25.8790 = +0.4517 = -6.1962\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0129 dy = -0.3427 dz = -0.1842 |d|^2 = +0.1515 f = +0.0747\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", + "T00 ERR ... S = 96 Omega = +20.218039740143 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -6.3475\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1080 dy = -0.0372 dz = +0.0381 |d|^2 = +0.0145 f = +0.0072\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", @@ -3485,22 +3485,22 @@ "T00 ERR ... HOMO-1 -> LUMO+13 : 95.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 98 Omega = +20.551625149065 eV lamdba = +60.34 nm = +26.5521 = +0.6403 = -6.6408\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1019 dy = -0.2932 dz = -0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1019 dy = +0.2932 dz = +0.1384 |d|^2 = +0.1155 f = +0.0582\r\n", "T00 ERR ... HOMO-1 -> LUMO+12 : 53.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 99 Omega = +20.588338335085 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0060 dy = +0.6637 dz = +0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", + "T00 ERR ... S = 99 Omega = +20.588338335084 eV lamdba = +60.23 nm = +26.2491 = +0.6873 = -6.3481\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0060 dy = -0.6637 dz = -0.3664 |d|^2 = +0.5748 f = +0.2899\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 100 Omega = +20.614077112944 eV lamdba = +60.15 nm = +26.5955 = +0.2332 = -6.2146\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0051 dy = +0.1405 dz = +0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0051 dy = -0.1405 dz = -0.1277 |d|^2 = +0.0361 f = +0.0182\r\n", "T00 ERR ... HOMO-0 -> LUMO+13 : 59.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2023-9-29 5:27:41 BSE calculation took 14.686485973 seconds.\r\n", - "T00 ERR ... 2023-9-29 5:27:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2023-10-6 5:23:32 BSE calculation took 14.773197407 seconds.\r\n", + "T00 ERR ... 2023-10-6 5:23:32 GWBSE calculation finished \r\n", "T00 ERR ... Filter overlap not used in first iteration as it needs a reference state\r\n", "T00 ERR ... No State found by tracker using last state: s1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Evaluating staticregion 1\r\n", - "T00 ERR ... 2023-9-29 5:27:41 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Evaluating staticregion 1\r\n", + "T00 ERR ... 2023-10-6 5:23:32 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -3529,10 +3529,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:41.913373Z", - "iopub.status.busy": "2023-09-29T05:27:41.912754Z", - "iopub.status.idle": "2023-09-29T05:27:41.997842Z", - "shell.execute_reply": "2023-09-29T05:27:41.997246Z" + "iopub.execute_input": "2023-10-06T05:23:33.163734Z", + "iopub.status.busy": "2023-10-06T05:23:33.163513Z", + "iopub.status.idle": "2023-10-06T05:23:33.252439Z", + "shell.execute_reply": "2023-10-06T05:23:33.251818Z" } }, "outputs": [], @@ -3579,10 +3579,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.002587Z", - "iopub.status.busy": "2023-09-29T05:27:42.002265Z", - "iopub.status.idle": "2023-09-29T05:27:42.392772Z", - "shell.execute_reply": "2023-09-29T05:27:42.392121Z" + "iopub.execute_input": "2023-10-06T05:23:33.257402Z", + "iopub.status.busy": "2023-10-06T05:23:33.256861Z", + "iopub.status.idle": "2023-10-06T05:23:33.665244Z", + "shell.execute_reply": "2023-10-06T05:23:33.664635Z" } }, "outputs": [], @@ -3600,10 +3600,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2023-09-29T05:27:42.397645Z", - "iopub.status.busy": "2023-09-29T05:27:42.396968Z", - "iopub.status.idle": "2023-09-29T05:27:42.576201Z", - "shell.execute_reply": "2023-09-29T05:27:42.575646Z" + "iopub.execute_input": "2023-10-06T05:23:33.669658Z", + "iopub.status.busy": "2023-10-06T05:23:33.669038Z", + "iopub.status.idle": "2023-10-06T05:23:33.851113Z", + "shell.execute_reply": "2023-10-06T05:23:33.850545Z" } }, "outputs": [