diff --git a/README.md b/README.md
index b7100771..69da2288 100644
--- a/README.md
+++ b/README.md
@@ -50,7 +50,7 @@ Features
- Dispersion corrections via [DFTD3](https://github.com/dftd3/simple-dftd3) and [DFTD4](https://github.com/dftd4/dftd4);
- Nonlocal functional correction (vv10) for SCF and gradient;
- ECP is supported and calculated on CPU;
-- PCM solvent models and their analytical gradients;
+- PCM solvent models, analytical gradients, and semi-analytical Hessian matrix;
Limitations
--------
@@ -68,7 +68,7 @@ Examples
import pyscf
from gpu4pyscf.dft import rks
-atom ='''
+atom ='''
O 0.0000000000 -0.0000000000 0.1174000000
H -0.7570000000 -0.0000000000 -0.4696000000
H 0.7570000000 0.0000000000 -0.4696000000
@@ -91,7 +91,7 @@ Find more examples in gpu4pyscf/examples
Benchmarks
--------
-Speedup with GPU4PySCF v0.6.0 over Q-Chem 6.1 (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, (99,590))
+Speedup with GPU4PySCF v0.6.0 on A100-80G over Q-Chem 6.1 on 32-cores CPU (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, B3LYP, (99,590))
| mol | natm | LDA | PBE | B3LYP | M06 | wB97m-v |
|:------------------|-------:|-------:|-------:|--------:|-------:|----------:|
diff --git a/benchmarks/df/dft_driver.py b/benchmarks/df/dft_driver.py
index 5a629c04..71000e45 100644
--- a/benchmarks/df/dft_driver.py
+++ b/benchmarks/df/dft_driver.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import os
import csv
import pyscf
diff --git a/benchmarks/df/generate_tables.py b/benchmarks/df/generate_tables.py
index 0eef163b..f429db6a 100644
--- a/benchmarks/df/generate_tables.py
+++ b/benchmarks/df/generate_tables.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import pandas as pd
import numpy as np
diff --git a/benchmarks/df/qchem.py b/benchmarks/df/qchem.py
index 236e89d3..61e32cf0 100644
--- a/benchmarks/df/qchem.py
+++ b/benchmarks/df/qchem.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import os
import csv
import argparse
diff --git a/benchmarks/scf/dft_driver.py b/benchmarks/scf/dft_driver.py
index 5cc05a66..9021bb07 100644
--- a/benchmarks/scf/dft_driver.py
+++ b/benchmarks/scf/dft_driver.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import os
import csv
import pyscf
diff --git a/benchmarks/scf/generate_tables.py b/benchmarks/scf/generate_tables.py
index 49013b05..4bfc563b 100644
--- a/benchmarks/scf/generate_tables.py
+++ b/benchmarks/scf/generate_tables.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import pandas as pd
import numpy as np
diff --git a/benchmarks/scf/qchem.py b/benchmarks/scf/qchem.py
index fe5eeb39..8e49b764 100644
--- a/benchmarks/scf/qchem.py
+++ b/benchmarks/scf/qchem.py
@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program. If not, see .
+
import os
import csv
import argparse
@@ -45,15 +60,15 @@ def run_dft(filename):
input.write("INCDFT_GRIDDIFF_THRESH 14\n")
input.write("BASIS_LIN_DEP_THRESH 12\n")
input.write("$end\n")
-
- import tempfile
- temp = tempfile.NamedTemporaryFile()
+
+ import tempfile
+ temp = tempfile.NamedTemporaryFile()
filename = temp.name
- import os
+ import os
print(f'creating a temp file named {filename}')
os.system('qchem -nt 32 qchem_input.in > ' + filename)
-
+
with open(filename, 'r') as output_file:
lines = output_file.readlines()
for line in lines: