add license declaimer

bytedance · Nov 14, 2023 · 45fab63 · 45fab63
1 parent 4534034
commit 45fab63
Show file tree

Hide file tree

Showing 7 changed files with 98 additions and 8 deletions.
diff --git 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
@@ -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 <http://www.gnu.org/licenses/>.
+
 import os
 import csv
 import pyscf

diff --git 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 <http://www.gnu.org/licenses/>.
+
 import pandas as pd
 import numpy as np
 

diff --git 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 <http://www.gnu.org/licenses/>.
+
 import os
 import csv
 import argparse

diff --git 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 <http://www.gnu.org/licenses/>.
+
 import os
 import csv
 import pyscf

diff --git 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 <http://www.gnu.org/licenses/>.
+
 import pandas as pd
 import numpy as np
 

diff --git 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 <http://www.gnu.org/licenses/>.
+
 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: