Merge branch 'master' into multi-gpu-2

CONTRIBUTORS

@@ -0,0 +1,10 @@
+The GPU4PySCF package includes contributions from
+
+Qiming Sun (ByteDance Ltd)
+Xiaojie Wu (ByteDance Ltd)
+Konstantin Karandashev
+Chenghan Li (Caltech)
+Yuanheng Wang (ByteDance Ltd)
+Zhichen Pu (ByteDance Ltd)
+Wen Yan (ByteDance Ltd)
+Rui Li (Caltech)

examples/00-h2o.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 
 ##############################################################################

examples/01-h2o_with_dispersion.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ###########################################################
 #  Example of DFT with Dispersion correction (dftd3/dftd4)

examples/02-h2o_geomopt.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ####################################################
 # Example of geometry optimization with DFT

examples/03-h2o_dzvp.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ####################################################
 #  Example of DFT with different customized auxbasis

examples/04-h2o_esp.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 #########################################################
 #  Example of calculating Electrostatic potential (ESP)

examples/05-h2o_multipole_moment.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ##########################################################
 #  Example of compute dipole moment and quadrupole moment

examples/06-h2o_direct_scf.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 #######################################################
 #  Example of DFT with direct SCF scheme

examples/07-transition_state.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 #############################################################
 #  Example of transition state with geomeTRIC
@@ -77,4 +77,4 @@
 mol_eq = optimize(mf_GPU, maxsteps=100, transition=True, hessian='file:'+outfile.name)
 print("Optimized coordinate:")
 print(mol_eq.atom_coords())
-print('transition state search takes', time.time() - start_time, 's')
+print('transition state search takes', time.time() - start_time, 's')

examples/09-dump_electron_density.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ###############################################################
 #  Example of evaluating and saving electron density on grids
@@ -53,4 +53,4 @@
     weights=weights,
     density=density,
     atnums=atnums,
-    atcoords=atcoords)
+    atcoords=atcoords)

examples/10-dft_with_ecp.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ####################################################
 #   Example of DFT with ECP

examples/11-dft_with_nlc.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 #################################################
 #  Example of DFT with nonlocal corrections

examples/12-remove_linear_dep.py

@@ -1,17 +1,17 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#!/usr/bin/env python
+# Copyright 2021-2024 The PySCF Developers. 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.
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 ################################################################
 #  Example of removing the linear dependence of atomic orbitals