diff --git a/CONTRIBUTORS b/CONTRIBUTORS new file mode 100644 index 00000000..54317009 --- /dev/null +++ b/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) diff --git a/LICENSE b/LICENSE index 6b156fe1..261eeb9e 100644 --- a/LICENSE +++ b/LICENSE @@ -1,675 +1,201 @@ -GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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We also recommend that a + file or class name and description of purpose be included on the + same "printed page" as the copyright notice for easier + identification within third-party archives. + + Copyright [yyyy] [name of copyright owner] + + 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 + + http://www.apache.org/licenses/LICENSE-2.0 + + 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. diff --git a/examples/00-h2o.py b/examples/00-h2o.py index a88b503c..62518557 100644 --- a/examples/00-h2o.py +++ b/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 . +# 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. ############################################################################## diff --git a/examples/01-h2o_with_dispersion.py b/examples/01-h2o_with_dispersion.py index 7edd6d35..55e3d47e 100644 --- a/examples/01-h2o_with_dispersion.py +++ b/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 . +# 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) diff --git a/examples/02-h2o_geomopt.py b/examples/02-h2o_geomopt.py index 9d34e715..1ca982a9 100644 --- a/examples/02-h2o_geomopt.py +++ b/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 . +# 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 diff --git a/examples/03-h2o_dzvp.py b/examples/03-h2o_dzvp.py index 2956db78..b4159a89 100644 --- a/examples/03-h2o_dzvp.py +++ b/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 . +# 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 diff --git a/examples/04-h2o_esp.py b/examples/04-h2o_esp.py index a61622dd..9b04c485 100644 --- a/examples/04-h2o_esp.py +++ b/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 . +# 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) diff --git a/examples/05-h2o_multipole_moment.py b/examples/05-h2o_multipole_moment.py index d0e95217..e360d859 100644 --- a/examples/05-h2o_multipole_moment.py +++ b/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 . +# 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 diff --git a/examples/06-h2o_direct_scf.py b/examples/06-h2o_direct_scf.py index 8f2d1618..a4f263ba 100644 --- a/examples/06-h2o_direct_scf.py +++ b/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 . +# 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 diff --git a/examples/07-transition_state.py b/examples/07-transition_state.py index d798327b..72bdfda9 100644 --- a/examples/07-transition_state.py +++ b/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 . +# 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') \ No newline at end of file +print('transition state search takes', time.time() - start_time, 's') diff --git a/examples/09-dump_electron_density.py b/examples/09-dump_electron_density.py index 84b4fb55..fcdf3a26 100644 --- a/examples/09-dump_electron_density.py +++ b/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 . +# 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) \ No newline at end of file + atcoords=atcoords) diff --git a/examples/10-dft_with_ecp.py b/examples/10-dft_with_ecp.py index 5474843a..94a460d6 100644 --- a/examples/10-dft_with_ecp.py +++ b/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 . +# 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 diff --git a/examples/11-dft_with_nlc.py b/examples/11-dft_with_nlc.py index b662fe2a..9ead4988 100644 --- a/examples/11-dft_with_nlc.py +++ b/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 . +# 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 diff --git a/examples/12-remove_linear_dep.py b/examples/12-remove_linear_dep.py index c9518b15..1c97f05c 100644 --- a/examples/12-remove_linear_dep.py +++ b/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 . +# 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 diff --git a/examples/13-einsum_engine.py b/examples/13-einsum_engine.py index ef19e683..1786dd3a 100644 --- a/examples/13-einsum_engine.py +++ b/examples/13-einsum_engine.py @@ -1,19 +1,17 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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 switching tensor contraction engine diff --git a/examples/14-pcm_solvent.py b/examples/14-pcm_solvent.py index 7a1cc7ef..3fb05d4e 100644 --- a/examples/14-pcm_solvent.py +++ b/examples/14-pcm_solvent.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 . +# 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 PCM solvent model diff --git a/examples/15-chelpg.py b/examples/15-chelpg.py index 14f7298f..75161162 100644 --- a/examples/15-chelpg.py +++ b/examples/15-chelpg.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 . +# 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 CHELG charge diff --git a/examples/16-smd_solvent.py b/examples/16-smd_solvent.py index eb15632d..e606d74a 100644 --- a/examples/16-smd_solvent.py +++ b/examples/16-smd_solvent.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 . +# 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 SMD solvent model diff --git a/examples/17-to_gpu_to_cpu.py b/examples/17-to_gpu_to_cpu.py index 8c772af1..73f77e6f 100644 --- a/examples/17-to_gpu_to_cpu.py +++ b/examples/17-to_gpu_to_cpu.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 . +# 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 the conversions between PySCF object and GPU4PySCF object diff --git a/examples/18-ccsd.py b/examples/18-ccsd.py index bbbd1866..4c412f4e 100644 --- a/examples/18-ccsd.py +++ b/examples/18-ccsd.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 . +# 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 CCSD (experimental) diff --git a/examples/19-unrestricted_dft.py b/examples/19-unrestricted_dft.py index 140bfdf2..86e59402 100644 --- a/examples/19-unrestricted_dft.py +++ b/examples/19-unrestricted_dft.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 . +# 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 unrestricted DFT diff --git a/examples/20-dfmp2.py b/examples/20-dfmp2.py index 6ca55261..e00c9b78 100644 --- a/examples/20-dfmp2.py +++ b/examples/20-dfmp2.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 . +# 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 DF-MP2 diff --git a/examples/21-specify_gpu.py b/examples/21-specify_gpu.py index ce65f85f..530175cf 100644 --- a/examples/21-specify_gpu.py +++ b/examples/21-specify_gpu.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 . +# 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 specifying device in multi-GPU environment @@ -48,4 +48,4 @@ def run_dft(): run_dft() with cupy.cuda.Device(0): - run_dft() \ No newline at end of file + run_dft() diff --git a/examples/22-resp_charge.py b/examples/22-resp_charge.py index 40906408..208adc27 100644 --- a/examples/22-resp_charge.py +++ b/examples/22-resp_charge.py @@ -1,17 +1,17 @@ -# Copyright 2024 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 . +# 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 two-stage RESP charge diff --git a/examples/23-j_engine.py b/examples/23-j_engine.py index 7aab6fcc..78d280af 100644 --- a/examples/23-j_engine.py +++ b/examples/23-j_engine.py @@ -1,17 +1,17 @@ -# Copyright 2024 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 . +# 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. ''' Compute J and K matrices separately. The J matrix is evaluated using J-engine. diff --git a/examples/23-qmmm_pbc.py b/examples/23-qmmm_pbc.py index 776c16ab..1b852d04 100644 --- a/examples/23-qmmm_pbc.py +++ b/examples/23-qmmm_pbc.py @@ -1,17 +1,17 @@ -# Copyright 2024 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 . +# 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. import pyscf from gpu4pyscf.scf import hf diff --git a/examples/24-cp_bsse.py b/examples/24-cp_bsse.py index 4ac8dc10..45a2c845 100644 --- a/examples/24-cp_bsse.py +++ b/examples/24-cp_bsse.py @@ -1,17 +1,17 @@ -# Copyright 2024 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 . +# 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 interaction energy with counterpoise correction diff --git a/examples/advanced/geometric_torsionscan/geometric_torsionscan.py b/examples/advanced/geometric_torsionscan/geometric_torsionscan.py index e950e125..fd1e3eea 100644 --- a/examples/advanced/geometric_torsionscan/geometric_torsionscan.py +++ b/examples/advanced/geometric_torsionscan/geometric_torsionscan.py @@ -1,17 +1,17 @@ -# Copyright 2024 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 . +# 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. import time diff --git a/examples/dft_driver.py b/examples/dft_driver.py index 69b45ce1..13aaa0ce 100644 --- a/examples/dft_driver.py +++ b/examples/dft_driver.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 . +# 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. import pyscf import time diff --git a/gpu4pyscf/__config__.py b/gpu4pyscf/__config__.py index 9a36f0da..1bb12f85 100644 --- a/gpu4pyscf/__config__.py +++ b/gpu4pyscf/__config__.py @@ -1,3 +1,17 @@ +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. +# +# 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 +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# 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. + import cupy _num_devices = cupy.cuda.runtime.getDeviceCount() diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index b7e87b49..1af10ddf 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -1,7 +1,17 @@ -__version__ = '1.2.0' +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. +# +# 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 +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# 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. -# monkey patch libxc reference due to a bug in nvcc -from pyscf.dft import libxc -libxc.__reference__ = 'unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29' +__version__ = '1.2.0' from . import lib, grad, hessian, solvent, scf, dft diff --git a/gpu4pyscf/cc/ccsd_incore.py b/gpu4pyscf/cc/ccsd_incore.py index 696b00fb..2daec730 100644 --- a/gpu4pyscf/cc/ccsd_incore.py +++ b/gpu4pyscf/cc/ccsd_incore.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' diff --git a/gpu4pyscf/df/__init__.py b/gpu4pyscf/df/__init__.py index dbd12909..82757bcc 100644 --- a/gpu4pyscf/df/__init__.py +++ b/gpu4pyscf/df/__init__.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from pyscf.df.addons import load, aug_etb, DEFAULT_AUXBASIS, make_auxbasis, make_auxmol -from .df import DF \ No newline at end of file +from .df import DF diff --git a/gpu4pyscf/df/cderi.py b/gpu4pyscf/df/cderi.py index c1ae59c7..b1821055 100644 --- a/gpu4pyscf/df/cderi.py +++ b/gpu4pyscf/df/cderi.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy diff --git a/gpu4pyscf/df/df.py b/gpu4pyscf/df/df.py index e5185498..52b0ecf8 100644 --- a/gpu4pyscf/df/df.py +++ b/gpu4pyscf/df/df.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import copy diff --git a/gpu4pyscf/df/df_jk.py b/gpu4pyscf/df/df_jk.py index 984ea2e2..d2083f41 100644 --- a/gpu4pyscf/df/df_jk.py +++ b/gpu4pyscf/df/df_jk.py @@ -1,18 +1,16 @@ +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. # # Author: Qiming Sun # Modified by Xiaojie Wu diff --git a/gpu4pyscf/df/grad/__init__.py b/gpu4pyscf/df/grad/__init__.py index 7fc6ae3e..675f66a2 100644 --- a/gpu4pyscf/df/grad/__init__.py +++ b/gpu4pyscf/df/grad/__init__.py @@ -1,21 +1,20 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from . import rhf, rks, uhf, uks RHF = rhf.Gradients RKS = rks.Gradients UHF = uhf.Gradients -UKS = uks.Gradients \ No newline at end of file +UKS = uks.Gradients diff --git a/gpu4pyscf/df/grad/jk.py b/gpu4pyscf/df/grad/jk.py index 95a5f021..4139726e 100644 --- a/gpu4pyscf/df/grad/jk.py +++ b/gpu4pyscf/df/grad/jk.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from concurrent.futures import ThreadPoolExecutor import cupy diff --git a/gpu4pyscf/df/grad/rhf.py b/gpu4pyscf/df/grad/rhf.py index f90d89f3..681e18be 100644 --- a/gpu4pyscf/df/grad/rhf.py +++ b/gpu4pyscf/df/grad/rhf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import copy import numpy diff --git a/gpu4pyscf/df/grad/rks.py b/gpu4pyscf/df/grad/rks.py index 9dae3bcd..59032f34 100644 --- a/gpu4pyscf/df/grad/rks.py +++ b/gpu4pyscf/df/grad/rks.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import cupy diff --git a/gpu4pyscf/df/grad/uhf.py b/gpu4pyscf/df/grad/uhf.py index 54f7a6f5..fc8de3be 100644 --- a/gpu4pyscf/df/grad/uhf.py +++ b/gpu4pyscf/df/grad/uhf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy diff --git a/gpu4pyscf/df/grad/uks.py b/gpu4pyscf/df/grad/uks.py index 3cb81f1f..8347f168 100644 --- a/gpu4pyscf/df/grad/uks.py +++ b/gpu4pyscf/df/grad/uks.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import cupy from pyscf import lib diff --git a/gpu4pyscf/df/hessian/__init__.py b/gpu4pyscf/df/hessian/__init__.py index 4143ae01..2d84685a 100644 --- a/gpu4pyscf/df/hessian/__init__.py +++ b/gpu4pyscf/df/hessian/__init__.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from . import rhf, rks, uhf, uks diff --git a/gpu4pyscf/df/hessian/rhf.py b/gpu4pyscf/df/hessian/rhf.py index e1a25ec3..aaf1c16e 100644 --- a/gpu4pyscf/df/hessian/rhf.py +++ b/gpu4pyscf/df/hessian/rhf.py @@ -1,11 +1,4 @@ -#!/usr/bin/env python -# -# This code was copied from the data generation program of Tencent Alchemy -# project (https://github.com/tencent-alchemy). -# - -# -# Copyright 2019 Tencent America LLC. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/df/hessian/rks.py b/gpu4pyscf/df/hessian/rks.py index 014142fa..3643d8ad 100644 --- a/gpu4pyscf/df/hessian/rks.py +++ b/gpu4pyscf/df/hessian/rks.py @@ -1,11 +1,4 @@ -#!/usr/bin/env python -# -# This code was copied from the data generation program of Tencent Alchemy -# project (https://github.com/tencent-alchemy). -# - -# -# Copyright 2019 Tencent America LLC. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/df/hessian/tests/test_df_uhf_hessian.py b/gpu4pyscf/df/hessian/tests/test_df_uhf_hessian.py index 4d137cea..5a4bbb74 100644 --- a/gpu4pyscf/df/hessian/tests/test_df_uhf_hessian.py +++ b/gpu4pyscf/df/hessian/tests/test_df_uhf_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy @@ -159,4 +158,4 @@ def test_df_uhf_hessian(self): if __name__ == "__main__": print("Full Tests for DF UHF Hessian") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/df/hessian/tests/test_df_uks_hessian.py b/gpu4pyscf/df/hessian/tests/test_df_uks_hessian.py index c39f0172..31804715 100644 --- a/gpu4pyscf/df/hessian/tests/test_df_uks_hessian.py +++ b/gpu4pyscf/df/hessian/tests/test_df_uks_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy @@ -106,4 +105,4 @@ def test_df_mgga(self): if __name__ == "__main__": print("Full Tests for DF UKS Hessian") unittest.main() - \ No newline at end of file + diff --git a/gpu4pyscf/df/hessian/uhf.py b/gpu4pyscf/df/hessian/uhf.py index 5d93c708..29d016a4 100644 --- a/gpu4pyscf/df/hessian/uhf.py +++ b/gpu4pyscf/df/hessian/uhf.py @@ -1,11 +1,4 @@ -#!/usr/bin/env python -# -# This code was copied from the data generation program of Tencent Alchemy -# project (https://github.com/tencent-alchemy). -# - -# -# Copyright 2019 Tencent America LLC. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/df/hessian/uks.py b/gpu4pyscf/df/hessian/uks.py index 5133fc18..1e7ee43b 100644 --- a/gpu4pyscf/df/hessian/uks.py +++ b/gpu4pyscf/df/hessian/uks.py @@ -1,11 +1,4 @@ -#!/usr/bin/env python -# -# This code was copied from the data generation program of Tencent Alchemy -# project (https://github.com/tencent-alchemy). -# - -# -# Copyright 2019 Tencent America LLC. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/df/int3c2e.py b/gpu4pyscf/df/int3c2e.py index bf8a7d3c..68630520 100644 --- a/gpu4pyscf/df/int3c2e.py +++ b/gpu4pyscf/df/int3c2e.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import itertools from concurrent.futures import ThreadPoolExecutor diff --git a/gpu4pyscf/df/tests/test_df_ecp.py b/gpu4pyscf/df/tests/test_df_ecp.py index 1b153121..4063b883 100644 --- a/gpu4pyscf/df/tests/test_df_ecp.py +++ b/gpu4pyscf/df/tests/test_df_ecp.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_geomopt.py b/gpu4pyscf/df/tests/test_df_geomopt.py index 4bb7ae1e..f6077817 100644 --- a/gpu4pyscf/df/tests/test_df_geomopt.py +++ b/gpu4pyscf/df/tests/test_df_geomopt.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_hessian.py b/gpu4pyscf/df/tests/test_df_hessian.py index 8c56692b..8e254c67 100644 --- a/gpu4pyscf/df/tests/test_df_hessian.py +++ b/gpu4pyscf/df/tests/test_df_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import pyscf diff --git a/gpu4pyscf/df/tests/test_df_jk.py b/gpu4pyscf/df/tests/test_df_jk.py index fb9a9b73..1fe39a73 100644 --- a/gpu4pyscf/df/tests/test_df_jk.py +++ b/gpu4pyscf/df/tests/test_df_jk.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_rhf.py b/gpu4pyscf/df/tests/test_df_rhf.py index abb2da46..e724015a 100644 --- a/gpu4pyscf/df/tests/test_df_rhf.py +++ b/gpu4pyscf/df/tests/test_df_rhf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_rhf_grad.py b/gpu4pyscf/df/tests/test_df_rhf_grad.py index 3b50f35f..2f313fa8 100644 --- a/gpu4pyscf/df/tests/test_df_rhf_grad.py +++ b/gpu4pyscf/df/tests/test_df_rhf_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import cupy diff --git a/gpu4pyscf/df/tests/test_df_rks.py b/gpu4pyscf/df/tests/test_df_rks.py index 1aa69944..4c87d683 100644 --- a/gpu4pyscf/df/tests/test_df_rks.py +++ b/gpu4pyscf/df/tests/test_df_rks.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_rks_grad.py b/gpu4pyscf/df/tests/test_df_rks_grad.py index a218630d..5c972d88 100644 --- a/gpu4pyscf/df/tests/test_df_rks_grad.py +++ b/gpu4pyscf/df/tests/test_df_rks_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import cupy diff --git a/gpu4pyscf/df/tests/test_df_uhf.py b/gpu4pyscf/df/tests/test_df_uhf.py index aa81eba9..35a91976 100644 --- a/gpu4pyscf/df/tests/test_df_uhf.py +++ b/gpu4pyscf/df/tests/test_df_uhf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_uks.py b/gpu4pyscf/df/tests/test_df_uks.py index 7cc45ef2..b4ae0343 100644 --- a/gpu4pyscf/df/tests/test_df_uks.py +++ b/gpu4pyscf/df/tests/test_df_uks.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/df/tests/test_df_uks_grad.py b/gpu4pyscf/df/tests/test_df_uks_grad.py index 7a6c8b45..3600b9f5 100644 --- a/gpu4pyscf/df/tests/test_df_uks_grad.py +++ b/gpu4pyscf/df/tests/test_df_uks_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import cupy diff --git a/gpu4pyscf/df/tests/test_int3c2e.py b/gpu4pyscf/df/tests/test_int3c2e.py index c210cede..2a4a8ee7 100644 --- a/gpu4pyscf/df/tests/test_int3c2e.py +++ b/gpu4pyscf/df/tests/test_int3c2e.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf from pyscf import df, gto diff --git a/gpu4pyscf/dft/gen_grid.py b/gpu4pyscf/dft/gen_grid.py index 53329727..2908b9a3 100644 --- a/gpu4pyscf/dft/gen_grid.py +++ b/gpu4pyscf/dft/gen_grid.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2022 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/dft/gks.py b/gpu4pyscf/dft/gks.py index 3f709733..8d83e3f9 100644 --- a/gpu4pyscf/dft/gks.py +++ b/gpu4pyscf/dft/gks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from pyscf.dft import gks from gpu4pyscf.dft import numint diff --git a/gpu4pyscf/dft/libxc.py b/gpu4pyscf/dft/libxc.py index 2389e187..0fbb9457 100644 --- a/gpu4pyscf/dft/libxc.py +++ b/gpu4pyscf/dft/libxc.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import os import numpy as np @@ -33,6 +30,9 @@ __version__ = '6.1' # hard coded +# monkey patch libxc reference due to a bug in nvcc +__reference__ = 'unable to decode the reference due to https://github.com/NVIDIA/cuda-python/issues/29' + # CPU routines is_nlc = dft.libxc.is_nlc is_hybrid_xc = dft.libxc.is_hybrid_xc diff --git a/gpu4pyscf/dft/libxc_structs.py b/gpu4pyscf/dft/libxc_structs.py index 1fc36672..ad2e182c 100644 --- a/gpu4pyscf/dft/libxc_structs.py +++ b/gpu4pyscf/dft/libxc_structs.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. """ Wrappers to the LibXC C structs diff --git a/gpu4pyscf/dft/numint.py b/gpu4pyscf/dft/numint.py index 2e5a8da4..22f6ff97 100644 --- a/gpu4pyscf/dft/numint.py +++ b/gpu4pyscf/dft/numint.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import ctypes from functools import lru_cache diff --git a/gpu4pyscf/dft/radi.py b/gpu4pyscf/dft/radi.py index 9f6fef72..18bef164 100644 --- a/gpu4pyscf/dft/radi.py +++ b/gpu4pyscf/dft/radi.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/dft/rks.py b/gpu4pyscf/dft/rks.py index 0b906ab2..d512caa5 100644 --- a/gpu4pyscf/dft/rks.py +++ b/gpu4pyscf/dft/rks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. # modified by Xiaojie Wu (wxj6000@gmail.com) import cupy diff --git a/gpu4pyscf/dft/roks.py b/gpu4pyscf/dft/roks.py index aeed01ad..e27a203f 100644 --- a/gpu4pyscf/dft/roks.py +++ b/gpu4pyscf/dft/roks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/dft/tests/test_ao_values.py b/gpu4pyscf/dft/tests/test_ao_values.py index 8a1a1457..d5ff9476 100644 --- a/gpu4pyscf/dft/tests/test_ao_values.py +++ b/gpu4pyscf/dft/tests/test_ao_values.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/dft/tests/test_dft_ecp.py b/gpu4pyscf/dft/tests/test_dft_ecp.py index 60af45e1..66e2a5fa 100644 --- a/gpu4pyscf/dft/tests/test_dft_ecp.py +++ b/gpu4pyscf/dft/tests/test_dft_ecp.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import unittest diff --git a/gpu4pyscf/dft/tests/test_grids.py b/gpu4pyscf/dft/tests/test_grids.py index 9206da68..07820041 100644 --- a/gpu4pyscf/dft/tests/test_grids.py +++ b/gpu4pyscf/dft/tests/test_grids.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -101,4 +100,4 @@ def test_treutler(self): if __name__ == "__main__": print("Full Tests for grids") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/dft/tests/test_libxc.py b/gpu4pyscf/dft/tests/test_libxc.py index fbb23034..99df03ce 100644 --- a/gpu4pyscf/dft/tests/test_libxc.py +++ b/gpu4pyscf/dft/tests/test_libxc.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/dft/tests/test_numint.py b/gpu4pyscf/dft/tests/test_numint.py index 04162a37..d4fc1de1 100644 --- a/gpu4pyscf/dft/tests/test_numint.py +++ b/gpu4pyscf/dft/tests/test_numint.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/dft/tests/test_rks.py b/gpu4pyscf/dft/tests/test_rks.py index 14aae215..d1bf278d 100644 --- a/gpu4pyscf/dft/tests/test_rks.py +++ b/gpu4pyscf/dft/tests/test_rks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import unittest diff --git a/gpu4pyscf/dft/tests/test_uks.py b/gpu4pyscf/dft/tests/test_uks.py index d569d4fc..5ddd541b 100644 --- a/gpu4pyscf/dft/tests/test_uks.py +++ b/gpu4pyscf/dft/tests/test_uks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import unittest diff --git a/gpu4pyscf/dft/uks.py b/gpu4pyscf/dft/uks.py index c8d4aa37..5e11bb81 100644 --- a/gpu4pyscf/dft/uks.py +++ b/gpu4pyscf/dft/uks.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import cupy from pyscf.dft import uks as uks_cpu diff --git a/gpu4pyscf/dft/xc_alias.py b/gpu4pyscf/dft/xc_alias.py index 01752aaa..bc4c3c2d 100644 --- a/gpu4pyscf/dft/xc_alias.py +++ b/gpu4pyscf/dft/xc_alias.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. map = { 'LDA' : 'LDA_X,LDA_C_VWN', diff --git a/gpu4pyscf/dft/xc_deriv.py b/gpu4pyscf/dft/xc_deriv.py index 37faf705..b9e35cef 100644 --- a/gpu4pyscf/dft/xc_deriv.py +++ b/gpu4pyscf/dft/xc_deriv.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Transform XC functional derivatives between different representations diff --git a/gpu4pyscf/drivers/dft_driver.py b/gpu4pyscf/drivers/dft_driver.py index 24d0b675..b0c22eee 100644 --- a/gpu4pyscf/drivers/dft_driver.py +++ b/gpu4pyscf/drivers/dft_driver.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import os import time diff --git a/gpu4pyscf/drivers/opt_driver.py b/gpu4pyscf/drivers/opt_driver.py index 047732c7..e0f29dd4 100644 --- a/gpu4pyscf/drivers/opt_driver.py +++ b/gpu4pyscf/drivers/opt_driver.py @@ -1,16 +1,16 @@ +# 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 . +# 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. import os import time diff --git a/gpu4pyscf/fci/direct_spin1.py b/gpu4pyscf/fci/direct_spin1.py index 091c6162..70ca8c7a 100644 --- a/gpu4pyscf/fci/direct_spin1.py +++ b/gpu4pyscf/fci/direct_spin1.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/grad/dispersion.py b/gpu4pyscf/grad/dispersion.py index f764cc68..538f6f4f 100644 --- a/gpu4pyscf/grad/dispersion.py +++ b/gpu4pyscf/grad/dispersion.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' diff --git a/gpu4pyscf/grad/rhf.py b/gpu4pyscf/grad/rhf.py index e98bbd37..888ea3a5 100644 --- a/gpu4pyscf/grad/rhf.py +++ b/gpu4pyscf/grad/rhf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import time import ctypes diff --git a/gpu4pyscf/grad/rks.py b/gpu4pyscf/grad/rks.py index fb8154dc..2c01d0ff 100644 --- a/gpu4pyscf/grad/rks.py +++ b/gpu4pyscf/grad/rks.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/grad/tests/test_geomopt.py b/gpu4pyscf/grad/tests/test_geomopt.py index ef4520d9..614eea7e 100644 --- a/gpu4pyscf/grad/tests/test_geomopt.py +++ b/gpu4pyscf/grad/tests/test_geomopt.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import numpy as np diff --git a/gpu4pyscf/grad/tests/test_grid_response.py b/gpu4pyscf/grad/tests/test_grid_response.py index eaa4b6aa..3918aa32 100644 --- a/gpu4pyscf/grad/tests/test_grid_response.py +++ b/gpu4pyscf/grad/tests/test_grid_response.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import pyscf diff --git a/gpu4pyscf/grad/tests/test_rhf_grad.py b/gpu4pyscf/grad/tests/test_rhf_grad.py index ddcbf717..99af3d65 100644 --- a/gpu4pyscf/grad/tests/test_rhf_grad.py +++ b/gpu4pyscf/grad/tests/test_rhf_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import numpy as np diff --git a/gpu4pyscf/grad/tests/test_rks_grad.py b/gpu4pyscf/grad/tests/test_rks_grad.py index 927416b8..4520df39 100644 --- a/gpu4pyscf/grad/tests/test_rks_grad.py +++ b/gpu4pyscf/grad/tests/test_rks_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import cupy diff --git a/gpu4pyscf/grad/tests/test_uhf_grad.py b/gpu4pyscf/grad/tests/test_uhf_grad.py index 26486c76..d73e61a0 100644 --- a/gpu4pyscf/grad/tests/test_uhf_grad.py +++ b/gpu4pyscf/grad/tests/test_uhf_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import numpy as np diff --git a/gpu4pyscf/grad/tests/test_uks_grad.py b/gpu4pyscf/grad/tests/test_uks_grad.py index 80a8de8f..df4f9fdf 100644 --- a/gpu4pyscf/grad/tests/test_uks_grad.py +++ b/gpu4pyscf/grad/tests/test_uks_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf import numpy as np diff --git a/gpu4pyscf/grad/uhf.py b/gpu4pyscf/grad/uhf.py index 3c1a493d..b6dcf8d9 100644 --- a/gpu4pyscf/grad/uhf.py +++ b/gpu4pyscf/grad/uhf.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import time import ctypes diff --git a/gpu4pyscf/grad/uks.py b/gpu4pyscf/grad/uks.py index bd3311b8..2be8a2b3 100644 --- a/gpu4pyscf/grad/uks.py +++ b/gpu4pyscf/grad/uks.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/gto/__init__.py b/gpu4pyscf/gto/__init__.py index 25a4587e..de8828f5 100644 --- a/gpu4pyscf/gto/__init__.py +++ b/gpu4pyscf/gto/__init__.py @@ -1,14 +1,13 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. diff --git a/gpu4pyscf/gto/int3c1e.py b/gpu4pyscf/gto/int3c1e.py index 591297d4..9fa6c98d 100644 --- a/gpu4pyscf/gto/int3c1e.py +++ b/gpu4pyscf/gto/int3c1e.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import ctypes import cupy as cp diff --git a/gpu4pyscf/gto/int3c1e_ip.py b/gpu4pyscf/gto/int3c1e_ip.py index aedb7ea9..cc53feab 100644 --- a/gpu4pyscf/gto/int3c1e_ip.py +++ b/gpu4pyscf/gto/int3c1e_ip.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import ctypes import cupy as cp diff --git a/gpu4pyscf/gto/mole.py b/gpu4pyscf/gto/mole.py index b73d4960..65a4cf14 100644 --- a/gpu4pyscf/gto/mole.py +++ b/gpu4pyscf/gto/mole.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import os diff --git a/gpu4pyscf/gto/moleintor.py b/gpu4pyscf/gto/moleintor.py new file mode 100644 index 00000000..f386aed2 --- /dev/null +++ b/gpu4pyscf/gto/moleintor.py @@ -0,0 +1,58 @@ +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. +# +# 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 +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# 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. + +import ctypes +import cupy as cp +import numpy as np + +from gpu4pyscf.gto.int3c1e import VHFOpt, get_int3c1e, get_int3c1e_density_contracted, get_int3c1e_charge_contracted +from gpu4pyscf.gto.int3c1e_ip import get_int3c1e_ip, get_int3c1e_ip_contracted + +def intor(mol, intor, grids, charge_exponents=None, dm=None, charges=None, direct_scf_tol=1e-13, intopt=None): + assert grids is not None + + if intopt is None: + intopt = VHFOpt(mol) + aosym = False if 'ip' in intor else True + intopt.build(direct_scf_tol, aosym=aosym) + else: + assert isinstance(intopt, VHFOpt), \ + f"Please make sure intopt is a {VHFOpt.__module__}.{VHFOpt.__name__} object." + assert hasattr(intopt, "density_offset"), "Please call build() function for VHFOpt object first." + + if intor == 'int1e_grids': + assert dm is None or charges is None, \ + "Are you sure you want to contract the one electron integrals with both charge and density? " + \ + "If so, pass in density, obtain the result with n_charge and contract with the charges yourself." + assert intopt.aosym + + if dm is None and charges is None: + return get_int3c1e(mol, grids, charge_exponents, intopt) + elif dm is not None: + return get_int3c1e_density_contracted(mol, grids, charge_exponents, dm, intopt) + elif charges is not None: + return get_int3c1e_charge_contracted(mol, grids, charge_exponents, charges, intopt) + else: + raise ValueError(f"Logic error in {__file__} {__name__}") + elif intor == 'int1e_grids_ip': + assert not intopt.aosym + + if dm is None and charges is None: + return get_int3c1e_ip(mol, grids, charge_exponents, intopt) + else: + assert dm is not None + assert charges is not None + return get_int3c1e_ip_contracted(mol, grids, charge_exponents, dm, charges, intopt) + else: + raise NotImplementedError(f"GPU intor {intor} is not implemented.") diff --git a/gpu4pyscf/gto/tests/test_int1e_grids.py b/gpu4pyscf/gto/tests/test_int1e_grids.py index 536cf0e5..e65508cf 100644 --- a/gpu4pyscf/gto/tests/test_int1e_grids.py +++ b/gpu4pyscf/gto/tests/test_int1e_grids.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/hessian/__init__.py b/gpu4pyscf/hessian/__init__.py index d7b125cd..b2a21270 100644 --- a/gpu4pyscf/hessian/__init__.py +++ b/gpu4pyscf/hessian/__init__.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/hessian/dispersion.py b/gpu4pyscf/hessian/dispersion.py index c7535196..770fc004 100644 --- a/gpu4pyscf/hessian/dispersion.py +++ b/gpu4pyscf/hessian/dispersion.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' diff --git a/gpu4pyscf/hessian/rhf.py b/gpu4pyscf/hessian/rhf.py index 26929dd3..fdc6cbc2 100644 --- a/gpu4pyscf/hessian/rhf.py +++ b/gpu4pyscf/hessian/rhf.py @@ -1,18 +1,16 @@ -#!/usr/bin/env python -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Non-relativistic RHF analytical Hessian diff --git a/gpu4pyscf/hessian/rks.py b/gpu4pyscf/hessian/rks.py index 4c9b5a0d..64c6fa4b 100644 --- a/gpu4pyscf/hessian/rks.py +++ b/gpu4pyscf/hessian/rks.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/hessian/tests/test_rhf_hessian.py b/gpu4pyscf/hessian/tests/test_rhf_hessian.py index 82c6606c..a0b07196 100644 --- a/gpu4pyscf/hessian/tests/test_rhf_hessian.py +++ b/gpu4pyscf/hessian/tests/test_rhf_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/hessian/tests/test_rks_hessian.py b/gpu4pyscf/hessian/tests/test_rks_hessian.py index a760feb2..c363b4da 100644 --- a/gpu4pyscf/hessian/tests/test_rks_hessian.py +++ b/gpu4pyscf/hessian/tests/test_rks_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/hessian/tests/test_uhf_hessian.py b/gpu4pyscf/hessian/tests/test_uhf_hessian.py index eb046b1e..c4112bec 100644 --- a/gpu4pyscf/hessian/tests/test_uhf_hessian.py +++ b/gpu4pyscf/hessian/tests/test_uhf_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/hessian/tests/test_uks_hessian.py b/gpu4pyscf/hessian/tests/test_uks_hessian.py index d0f93714..8c793f73 100644 --- a/gpu4pyscf/hessian/tests/test_uks_hessian.py +++ b/gpu4pyscf/hessian/tests/test_uks_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/hessian/uhf.py b/gpu4pyscf/hessian/uhf.py index 81f26c17..9d389bc0 100644 --- a/gpu4pyscf/hessian/uhf.py +++ b/gpu4pyscf/hessian/uhf.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2019 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/hessian/uks.py b/gpu4pyscf/hessian/uks.py index a363706a..19216a55 100644 --- a/gpu4pyscf/hessian/uks.py +++ b/gpu4pyscf/hessian/uks.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Non-relativistic UKS analytical Hessian diff --git a/gpu4pyscf/lib/CMakeLists.txt b/gpu4pyscf/lib/CMakeLists.txt index 4390407e..a445e312 100644 --- a/gpu4pyscf/lib/CMakeLists.txt +++ b/gpu4pyscf/lib/CMakeLists.txt @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. cmake_minimum_required (VERSION 3.19 FATAL_ERROR) # 3.19 is required by cutlass project (gpu4pyscf C CXX CUDA Fortran) diff --git a/gpu4pyscf/lib/__init__.py b/gpu4pyscf/lib/__init__.py index 3e22200d..f7102c83 100644 --- a/gpu4pyscf/lib/__init__.py +++ b/gpu4pyscf/lib/__init__.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import os import numpy diff --git a/gpu4pyscf/lib/cublas.py b/gpu4pyscf/lib/cublas.py index ff9576ee..eb637d33 100644 --- a/gpu4pyscf/lib/cublas.py +++ b/gpu4pyscf/lib/cublas.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import ctypes @@ -23,4 +22,4 @@ # This needs to be moved into functions, and lazy evaluate _handle = device.get_cublas_handle() #NOQA -# NOTE: add modified culbas function here \ No newline at end of file +# NOTE: add modified culbas function here diff --git a/gpu4pyscf/lib/cupy_helper.py b/gpu4pyscf/lib/cupy_helper.py index 7fe816e9..5828bbfe 100644 --- a/gpu4pyscf/lib/cupy_helper.py +++ b/gpu4pyscf/lib/cupy_helper.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import os import sys diff --git a/gpu4pyscf/lib/cupy_helper/CMakeLists.txt b/gpu4pyscf/lib/cupy_helper/CMakeLists.txt index dbdc593f..1d7969fc 100644 --- a/gpu4pyscf/lib/cupy_helper/CMakeLists.txt +++ b/gpu4pyscf/lib/cupy_helper/CMakeLists.txt @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_80") diff --git a/gpu4pyscf/lib/cupy_helper/add_sparse.cu b/gpu4pyscf/lib/cupy_helper/add_sparse.cu index edccf7e1..154ba852 100644 --- a/gpu4pyscf/lib/cupy_helper/add_sparse.cu +++ b/gpu4pyscf/lib/cupy_helper/add_sparse.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/async_d2h_2d.cu b/gpu4pyscf/lib/cupy_helper/async_d2h_2d.cu index d7f42b9d..ea62eabc 100644 --- a/gpu4pyscf/lib/cupy_helper/async_d2h_2d.cu +++ b/gpu4pyscf/lib/cupy_helper/async_d2h_2d.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/block_diag.cu b/gpu4pyscf/lib/cupy_helper/block_diag.cu index 2ee50b89..c6421e52 100644 --- a/gpu4pyscf/lib/cupy_helper/block_diag.cu +++ b/gpu4pyscf/lib/cupy_helper/block_diag.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/cart2sph.cu b/gpu4pyscf/lib/cupy_helper/cart2sph.cu index e9dae317..ab5f79d0 100644 --- a/gpu4pyscf/lib/cupy_helper/cart2sph.cu +++ b/gpu4pyscf/lib/cupy_helper/cart2sph.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/dist_matrix.cu b/gpu4pyscf/lib/cupy_helper/dist_matrix.cu index 2b88db4f..bbc8c5b1 100644 --- a/gpu4pyscf/lib/cupy_helper/dist_matrix.cu +++ b/gpu4pyscf/lib/cupy_helper/dist_matrix.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/grouped_dot.cu b/gpu4pyscf/lib/cupy_helper/grouped_dot.cu index 22f6a934..5a92a935 100644 --- a/gpu4pyscf/lib/cupy_helper/grouped_dot.cu +++ b/gpu4pyscf/lib/cupy_helper/grouped_dot.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include @@ -258,4 +258,4 @@ int grouped_dot(cudaStream_t stream, uint64_t *out, uint64_t *x, uint64_t *y, in return 1; return 0; } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/cupy_helper/grouped_gemm.cu b/gpu4pyscf/lib/cupy_helper/grouped_gemm.cu index 8abe3f6c..5760f7c8 100644 --- a/gpu4pyscf/lib/cupy_helper/grouped_gemm.cu +++ b/gpu4pyscf/lib/cupy_helper/grouped_gemm.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ @@ -237,4 +237,4 @@ int grouped_gemm(cudaStream_t stream, uint64_t *out, uint64_t *x, uint64_t *y, i return 1; return 0; } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/cupy_helper/sparse_cderi.cu b/gpu4pyscf/lib/cupy_helper/sparse_cderi.cu index d8f5837e..0d7e2cf8 100644 --- a/gpu4pyscf/lib/cupy_helper/sparse_cderi.cu +++ b/gpu4pyscf/lib/cupy_helper/sparse_cderi.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/take_last2d.cu b/gpu4pyscf/lib/cupy_helper/take_last2d.cu index bd8bdf5e..9b4acabc 100644 --- a/gpu4pyscf/lib/cupy_helper/take_last2d.cu +++ b/gpu4pyscf/lib/cupy_helper/take_last2d.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/transpose.cu b/gpu4pyscf/lib/cupy_helper/transpose.cu index 430f031c..2ac4a16a 100644 --- a/gpu4pyscf/lib/cupy_helper/transpose.cu +++ b/gpu4pyscf/lib/cupy_helper/transpose.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/cupy_helper/unpack.cu b/gpu4pyscf/lib/cupy_helper/unpack.cu index 21b15944..79f1567d 100644 --- a/gpu4pyscf/lib/cupy_helper/unpack.cu +++ b/gpu4pyscf/lib/cupy_helper/unpack.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ diff --git a/gpu4pyscf/lib/cusolver.py b/gpu4pyscf/lib/cusolver.py index 454567bd..5c8d2dd6 100644 --- a/gpu4pyscf/lib/cusolver.py +++ b/gpu4pyscf/lib/cusolver.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np diff --git a/gpu4pyscf/lib/cutensor.py b/gpu4pyscf/lib/cutensor.py index f3056415..0599e39a 100644 --- a/gpu4pyscf/lib/cutensor.py +++ b/gpu4pyscf/lib/cutensor.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy diff --git a/gpu4pyscf/lib/diis.py b/gpu4pyscf/lib/diis.py index 5db3b016..68d61284 100644 --- a/gpu4pyscf/lib/diis.py +++ b/gpu4pyscf/lib/diis.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2020 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/lib/gdft/CMakeLists.txt b/gpu4pyscf/lib/gdft/CMakeLists.txt index 01a14881..d1bcadb9 100644 --- a/gpu4pyscf/lib/gdft/CMakeLists.txt +++ b/gpu4pyscf/lib/gdft/CMakeLists.txt @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_80 --ptxas-options=-v") diff --git a/gpu4pyscf/lib/gdft/contract_rho.cu b/gpu4pyscf/lib/gdft/contract_rho.cu index 1f6a6939..b73658a3 100644 --- a/gpu4pyscf/lib/gdft/contract_rho.cu +++ b/gpu4pyscf/lib/gdft/contract_rho.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gdft/contract_rho.cuh b/gpu4pyscf/lib/gdft/contract_rho.cuh index 0712a61d..f49cc9b0 100644 --- a/gpu4pyscf/lib/gdft/contract_rho.cuh +++ b/gpu4pyscf/lib/gdft/contract_rho.cuh @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #define BLKSIZEX 32 diff --git a/gpu4pyscf/lib/gdft/gen_grids.cu b/gpu4pyscf/lib/gdft/gen_grids.cu index 67cb869e..2407a557 100644 --- a/gpu4pyscf/lib/gdft/gen_grids.cu +++ b/gpu4pyscf/lib/gdft/gen_grids.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include @@ -184,4 +184,4 @@ int GDFTgroup_grids(cudaStream_t stream, int* group_ids, const double* atom_coor return 0; } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gdft/libxc.cu b/gpu4pyscf/lib/gdft/libxc.cu index 3eeb1b76..eaf954fa 100644 --- a/gpu4pyscf/lib/gdft/libxc.cu +++ b/gpu4pyscf/lib/gdft/libxc.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gdft/nr_eval_gto.cu b/gpu4pyscf/lib/gdft/nr_eval_gto.cu index 5f37b1c8..a9cc50ba 100644 --- a/gpu4pyscf/lib/gdft/nr_eval_gto.cu +++ b/gpu4pyscf/lib/gdft/nr_eval_gto.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gdft/nr_eval_gto.cuh b/gpu4pyscf/lib/gdft/nr_eval_gto.cuh index 430ef549..0043d3e6 100644 --- a/gpu4pyscf/lib/gdft/nr_eval_gto.cuh +++ b/gpu4pyscf/lib/gdft/nr_eval_gto.cuh @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gdft/nr_numint_sparse.cu b/gpu4pyscf/lib/gdft/nr_numint_sparse.cu index 32f6212c..d9a50762 100644 --- a/gpu4pyscf/lib/gdft/nr_numint_sparse.cu +++ b/gpu4pyscf/lib/gdft/nr_numint_sparse.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gdft/vv10.cu b/gpu4pyscf/lib/gdft/vv10.cu index bdcb01da..4da7dd12 100644 --- a/gpu4pyscf/lib/gdft/vv10.cu +++ b/gpu4pyscf/lib/gdft/vv10.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/CMakeLists.txt b/gpu4pyscf/lib/gint/CMakeLists.txt index e46e0761..464efed6 100644 --- a/gpu4pyscf/lib/gint/CMakeLists.txt +++ b/gpu4pyscf/lib/gint/CMakeLists.txt @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_30 -rdc=true") #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_80") diff --git a/gpu4pyscf/lib/gint/bpcache.cu b/gpu4pyscf/lib/gint/bpcache.cu index 5c00b264..650bce76 100644 --- a/gpu4pyscf/lib/gint/bpcache.cu +++ b/gpu4pyscf/lib/gint/bpcache.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/cint2e.cuh b/gpu4pyscf/lib/gint/cint2e.cuh index 78795b42..17dd5525 100644 --- a/gpu4pyscf/lib/gint/cint2e.cuh +++ b/gpu4pyscf/lib/gint/cint2e.cuh @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gint/config.h b/gpu4pyscf/lib/gint/config.h index 8fad900a..d1151ad9 100644 --- a/gpu4pyscf/lib/gint/config.h +++ b/gpu4pyscf/lib/gint/config.h @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ // ng[*] from cint.h of libcint diff --git a/gpu4pyscf/lib/gint/constant.cu b/gpu4pyscf/lib/gint/constant.cu index 23ebe55b..4c71be92 100644 --- a/gpu4pyscf/lib/gint/constant.cu +++ b/gpu4pyscf/lib/gint/constant.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "gint.h" diff --git a/gpu4pyscf/lib/gint/cuda_alloc.cuh b/gpu4pyscf/lib/gint/cuda_alloc.cuh index 72780183..bea7d12e 100644 --- a/gpu4pyscf/lib/gint/cuda_alloc.cuh +++ b/gpu4pyscf/lib/gint/cuda_alloc.cuh @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/fill_ints.cu b/gpu4pyscf/lib/gint/fill_ints.cu index 96aeff0f..461d4502 100644 --- a/gpu4pyscf/lib/gint/fill_ints.cu +++ b/gpu4pyscf/lib/gint/fill_ints.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g1e.cu b/gpu4pyscf/lib/gint/g1e.cu index 1ba81d2d..af377139 100644 --- a/gpu4pyscf/lib/gint/g1e.cu +++ b/gpu4pyscf/lib/gint/g1e.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g1e_ip_root_1.cu b/gpu4pyscf/lib/gint/g1e_ip_root_1.cu index cd080024..d04b1b2f 100644 --- a/gpu4pyscf/lib/gint/g1e_ip_root_1.cu +++ b/gpu4pyscf/lib/gint/g1e_ip_root_1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g1e_root_1.cu b/gpu4pyscf/lib/gint/g1e_root_1.cu index aa1642c2..92bad089 100644 --- a/gpu4pyscf/lib/gint/g1e_root_1.cu +++ b/gpu4pyscf/lib/gint/g1e_root_1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g2e.c b/gpu4pyscf/lib/gint/g2e.c index 3f45f762..156ea21f 100644 --- a/gpu4pyscf/lib/gint/g2e.c +++ b/gpu4pyscf/lib/gint/g2e.c @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g2e.cu b/gpu4pyscf/lib/gint/g2e.cu index 1ca98609..3a633db2 100644 --- a/gpu4pyscf/lib/gint/g2e.cu +++ b/gpu4pyscf/lib/gint/g2e.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/g2e.h b/gpu4pyscf/lib/gint/g2e.h index eae699fb..e4b5c8fc 100644 --- a/gpu4pyscf/lib/gint/g2e.h +++ b/gpu4pyscf/lib/gint/g2e.h @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include "gint.h" @@ -49,4 +46,4 @@ void GINTinit_aexyz(double *aexyz, BasisProdCache *bpcache, double diag_fac, int *atm, int natm, int *bas, int nbas, double *env); #ifdef __cplusplus } -#endif \ No newline at end of file +#endif diff --git a/gpu4pyscf/lib/gint/g2e_root1.cu b/gpu4pyscf/lib/gint/g2e_root1.cu index 33ccb462..b636ee24 100644 --- a/gpu4pyscf/lib/gint/g2e_root1.cu +++ b/gpu4pyscf/lib/gint/g2e_root1.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gint/g2e_root2.cu b/gpu4pyscf/lib/gint/g2e_root2.cu index b90f121a..97a3e4c3 100644 --- a/gpu4pyscf/lib/gint/g2e_root2.cu +++ b/gpu4pyscf/lib/gint/g2e_root2.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gint/g2e_root3.cu b/gpu4pyscf/lib/gint/g2e_root3.cu index 127c2d07..351c9976 100644 --- a/gpu4pyscf/lib/gint/g2e_root3.cu +++ b/gpu4pyscf/lib/gint/g2e_root3.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gint/g2e_root_n.cu b/gpu4pyscf/lib/gint/g2e_root_n.cu index 3255fcfa..21c6c13b 100644 --- a/gpu4pyscf/lib/gint/g2e_root_n.cu +++ b/gpu4pyscf/lib/gint/g2e_root_n.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #if 0 diff --git a/gpu4pyscf/lib/gint/g3c1e.cu b/gpu4pyscf/lib/gint/g3c1e.cu index 4bf449d7..75e1d3dc 100644 --- a/gpu4pyscf/lib/gint/g3c1e.cu +++ b/gpu4pyscf/lib/gint/g3c1e.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "gint.h" diff --git a/gpu4pyscf/lib/gint/g3c1e_ip.cu b/gpu4pyscf/lib/gint/g3c1e_ip.cu index ede4b125..b7524ca2 100644 --- a/gpu4pyscf/lib/gint/g3c1e_ip.cu +++ b/gpu4pyscf/lib/gint/g3c1e_ip.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "gint.h" diff --git a/gpu4pyscf/lib/gint/g3c2e.cu b/gpu4pyscf/lib/gint/g3c2e.cu index aa522e4b..d29e56d7 100644 --- a/gpu4pyscf/lib/gint/g3c2e.cu +++ b/gpu4pyscf/lib/gint/g3c2e.cu @@ -1,19 +1,18 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ - template __global__ void GINTfill_int3c2e_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) diff --git a/gpu4pyscf/lib/gint/g3c2e_ip1.cu b/gpu4pyscf/lib/gint/g3c2e_ip1.cu index 4b3d6ba4..32c223f8 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version diff --git a/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu b/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu index 6548dcce..3d7fd1e7 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version @@ -275,4 +275,4 @@ static void GINTfill_int3c2e_ip1ip2_kernel000(GINTEnvVars envs, ERITensor eri, B eri_ij[6*lstride] = gzx; eri_ij[7*lstride] = gzy; eri_ij[8*lstride] = gzz; -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gint/g3c2e_ip2.cu b/gpu4pyscf/lib/gint/g3c2e_ip2.cu index 3813f445..b3d764c4 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version diff --git a/gpu4pyscf/lib/gint/g3c2e_ipip1.cu b/gpu4pyscf/lib/gint/g3c2e_ipip1.cu index a8c8769f..de39ae6f 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version @@ -267,4 +267,4 @@ static void GINTfill_int3c2e_ipip1_kernel000(GINTEnvVars envs, ERITensor eri, Ba eri_ij[6*lstride] = gzx; eri_ij[7*lstride] = gzy; eri_ij[8*lstride] = gzz; -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gint/g3c2e_ipip2.cu b/gpu4pyscf/lib/gint/g3c2e_ipip2.cu index 3b87b893..5964db77 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version @@ -256,4 +256,4 @@ static void GINTfill_int3c2e_ipip2_kernel000(GINTEnvVars envs, ERITensor eri, Ba eri_ij[6*lstride] = gzx; eri_ij[7*lstride] = gzy; eri_ij[8*lstride] = gzz; -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu b/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu index 223af699..be964b76 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version diff --git a/gpu4pyscf/lib/gint/gint.h b/gpu4pyscf/lib/gint/gint.h index 923268ac..87c816c6 100644 --- a/gpu4pyscf/lib/gint/gint.h +++ b/gpu4pyscf/lib/gint/gint.h @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/gint1e.h b/gpu4pyscf/lib/gint/gint1e.h index 9947e5c1..fe86af4f 100644 --- a/gpu4pyscf/lib/gint/gint1e.h +++ b/gpu4pyscf/lib/gint/gint1e.h @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #define MAX_NROOTS_INT3C_1E 5 diff --git a/gpu4pyscf/lib/gint/gout2e.cuh b/gpu4pyscf/lib/gint/gout2e.cuh index 8c2cba63..61435254 100644 --- a/gpu4pyscf/lib/gint/gout2e.cuh +++ b/gpu4pyscf/lib/gint/gout2e.cuh @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gint/gout3c2e.cu b/gpu4pyscf/lib/gint/gout3c2e.cu index 805be8de..ade4cec4 100644 --- a/gpu4pyscf/lib/gint/gout3c2e.cu +++ b/gpu4pyscf/lib/gint/gout3c2e.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gint/j_engine_matrix_reorder.c b/gpu4pyscf/lib/gint/j_engine_matrix_reorder.c index 8eeb14de..0185bbed 100644 --- a/gpu4pyscf/lib/gint/j_engine_matrix_reorder.c +++ b/gpu4pyscf/lib/gint/j_engine_matrix_reorder.c @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "gint.h" diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu index db342037..70da7ea4 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e_ip.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e_ip.cu index fc43c0a3..e0ace197 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e_ip.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e_ip.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu index 5923ad98..1c75c81c 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_general.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_general.cu index 10790f1a..f4f6d556 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_general.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_general.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu index 18d5aba0..2ae1c563 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu index f549bb37..3e0b1b36 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu index c2285a09..c7f2055f 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include @@ -197,4 +197,4 @@ int GINTfill_int3c2e_ip2(cudaStream_t stream, BasisProdCache *bpcache, double *e return 0; } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu index c823a997..c730e4fc 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu index 6ca82c0a..c50b4cbe 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu index 0627ea3d..159278bd 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu b/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu index 788eaaee..d75d99c9 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gint/pair_data.c b/gpu4pyscf/lib/gint/pair_data.c index b6ce8131..34f4de9d 100644 --- a/gpu4pyscf/lib/gint/pair_data.c +++ b/gpu4pyscf/lib/gint/pair_data.c @@ -1,21 +1,19 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ + #include #include #include "g2e.h" diff --git a/gpu4pyscf/lib/gint/reduction.cu b/gpu4pyscf/lib/gint/reduction.cu index 67458db1..0d9ea232 100644 --- a/gpu4pyscf/lib/gint/reduction.cu +++ b/gpu4pyscf/lib/gint/reduction.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gint/rys_roots.cu b/gpu4pyscf/lib/gint/rys_roots.cu index 152f3b39..e7056a0d 100644 --- a/gpu4pyscf/lib/gint/rys_roots.cu +++ b/gpu4pyscf/lib/gint/rys_roots.cu @@ -1,17 +1,17 @@ -/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "gvhf-rys/rys_roots.cuh" diff --git a/gpu4pyscf/lib/gvhf-md/md_contract_j.cu b/gpu4pyscf/lib/gvhf-md/md_contract_j.cu index 2d1b3a12..e03cbe34 100644 --- a/gpu4pyscf/lib/gvhf-md/md_contract_j.cu +++ b/gpu4pyscf/lib/gvhf-md/md_contract_j.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-md/md_j_driver.cu b/gpu4pyscf/lib/gvhf-md/md_j_driver.cu index aadc0d15..c0167bd7 100644 --- a/gpu4pyscf/lib/gvhf-md/md_j_driver.cu +++ b/gpu4pyscf/lib/gvhf-md/md_j_driver.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/count_tasks.cu b/gpu4pyscf/lib/gvhf-rys/count_tasks.cu index 0456962c..44c547e8 100644 --- a/gpu4pyscf/lib/gvhf-rys/count_tasks.cu +++ b/gpu4pyscf/lib/gvhf-rys/count_tasks.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/create_tasks.cu b/gpu4pyscf/lib/gvhf-rys/create_tasks.cu index 2230c8c7..ae8ef8ad 100644 --- a/gpu4pyscf/lib/gvhf-rys/create_tasks.cu +++ b/gpu4pyscf/lib/gvhf-rys/create_tasks.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/create_tasks_ip1.cu b/gpu4pyscf/lib/gvhf-rys/create_tasks_ip1.cu index 7b64840b..83803180 100644 --- a/gpu4pyscf/lib/gvhf-rys/create_tasks_ip1.cu +++ b/gpu4pyscf/lib/gvhf-rys/create_tasks_ip1.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/gamma_inc.cu b/gpu4pyscf/lib/gvhf-rys/gamma_inc.cu index 89758bfd..f0306a9d 100644 --- a/gpu4pyscf/lib/gvhf-rys/gamma_inc.cu +++ b/gpu4pyscf/lib/gvhf-rys/gamma_inc.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #define LSUM_MAX (LMAX*4) #define EPS_FLOAT64 DBL_EPSILON diff --git a/gpu4pyscf/lib/gvhf-rys/rys_contract_j.cu b/gpu4pyscf/lib/gvhf-rys/rys_contract_j.cu index 5e8c3723..1e0e649b 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_contract_j.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_contract_j.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk.cu b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk.cu index 0de25596..1b2b79b3 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip1.cu b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip1.cu index f153c1b4..0d9c46b7 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip1.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip1.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip2.cu b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip2.cu index b648e7e7..a125d4bd 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip2.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip2.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/rys_jk_driver.cu b/gpu4pyscf/lib/gvhf-rys/rys_jk_driver.cu index 82b8f973..4c935498 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_jk_driver.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_jk_driver.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include #include #include diff --git a/gpu4pyscf/lib/gvhf-rys/rys_roots.cu b/gpu4pyscf/lib/gvhf-rys/rys_roots.cu index 897a9c88..950411c7 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_roots.cu +++ b/gpu4pyscf/lib/gvhf-rys/rys_roots.cu @@ -1,3 +1,19 @@ +/* + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. + * + * 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 + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * 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. + */ + #include "rys_roots.cuh" #define SQRTPIE4 .8862269254527580136 diff --git a/gpu4pyscf/lib/gvhf/CMakeLists.txt b/gpu4pyscf/lib/gvhf/CMakeLists.txt index 7b273276..05738c17 100644 --- a/gpu4pyscf/lib/gvhf/CMakeLists.txt +++ b/gpu4pyscf/lib/gvhf/CMakeLists.txt @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. # set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} --ptxas-options=-v -maxrregcount=128") diff --git a/gpu4pyscf/lib/gvhf/constant.cu b/gpu4pyscf/lib/gvhf/constant.cu index 45c0171f..7e0ea1a4 100644 --- a/gpu4pyscf/lib/gvhf/constant.cu +++ b/gpu4pyscf/lib/gvhf/constant.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include "constant.cuh" diff --git a/gpu4pyscf/lib/gvhf/contract_jk.cu b/gpu4pyscf/lib/gvhf/contract_jk.cu index df8593a3..f89aa582 100644 --- a/gpu4pyscf/lib/gvhf/contract_jk.cu +++ b/gpu4pyscf/lib/gvhf/contract_jk.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/g2e.cu b/gpu4pyscf/lib/gvhf/g2e.cu index b413db4b..cfdf345a 100644 --- a/gpu4pyscf/lib/gvhf/g2e.cu +++ b/gpu4pyscf/lib/gvhf/g2e.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1.cu b/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1.cu index 6bf6d12c..495aec76 100644 --- a/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1.cu +++ b/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ template @@ -448,4 +445,4 @@ GINTint2e_get_veff_ip1_kernel_0000(GINTEnvVars envs, } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1_root2.cu b/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1_root2.cu index 4ca7c9b0..4f36302c 100644 --- a/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1_root2.cu +++ b/gpu4pyscf/lib/gvhf/g2e_get_veff_ip1_root2.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gvhf/g2e_ip1.cu b/gpu4pyscf/lib/gvhf/g2e_ip1.cu index aee28c5b..981b0bbd 100644 --- a/gpu4pyscf/lib/gvhf/g2e_ip1.cu +++ b/gpu4pyscf/lib/gvhf/g2e_ip1.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ diff --git a/gpu4pyscf/lib/gvhf/g2e_ip1_root2.cu b/gpu4pyscf/lib/gvhf/g2e_ip1_root2.cu index 3cf95b9a..2c6a7407 100644 --- a/gpu4pyscf/lib/gvhf/g2e_ip1_root2.cu +++ b/gpu4pyscf/lib/gvhf/g2e_ip1_root2.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gvhf/g2e_ip1_root3.cu b/gpu4pyscf/lib/gvhf/g2e_ip1_root3.cu index 49152851..79f01434 100644 --- a/gpu4pyscf/lib/gvhf/g2e_ip1_root3.cu +++ b/gpu4pyscf/lib/gvhf/g2e_ip1_root3.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gvhf/g2e_root2.cu b/gpu4pyscf/lib/gvhf/g2e_root2.cu index f5c5fc6d..4f589e30 100644 --- a/gpu4pyscf/lib/gvhf/g2e_root2.cu +++ b/gpu4pyscf/lib/gvhf/g2e_root2.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ diff --git a/gpu4pyscf/lib/gvhf/g2e_root3.cu b/gpu4pyscf/lib/gvhf/g2e_root3.cu index 7352b73c..171631c7 100644 --- a/gpu4pyscf/lib/gvhf/g2e_root3.cu +++ b/gpu4pyscf/lib/gvhf/g2e_root3.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ __global__ diff --git a/gpu4pyscf/lib/gvhf/g3c2e.cuh b/gpu4pyscf/lib/gvhf/g3c2e.cuh index 749dc514..d0a97eed 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e.cuh +++ b/gpu4pyscf/lib/gvhf/g3c2e.cuh @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #pragma once diff --git a/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu b/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu index e3952f4b..65b198db 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled version diff --git a/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu b/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu index 970b41a2..c4a47aab 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ // Unrolled verion @@ -286,4 +286,4 @@ static void GINTint3c2e_ip2_jk_kernel001(GINTEnvVars envs, JKMatrix jk, BasisPro if (tx == 0) atomicAdd(vk+k0+j*naux, sdata[0][ty]); } } -} \ No newline at end of file +} diff --git a/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu b/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu index 19fd7f8a..765f6178 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ diff --git a/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu b/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu index eca4aa1d..6a1fe7fc 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ diff --git a/gpu4pyscf/lib/gvhf/get_veff_driver_ip1.cu b/gpu4pyscf/lib/gvhf/get_veff_driver_ip1.cu index 34c5ffe1..18630655 100644 --- a/gpu4pyscf/lib/gvhf/get_veff_driver_ip1.cu +++ b/gpu4pyscf/lib/gvhf/get_veff_driver_ip1.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/gvhf.h b/gpu4pyscf/lib/gvhf/gvhf.h index 88578212..e2c3533a 100644 --- a/gpu4pyscf/lib/gvhf/gvhf.h +++ b/gpu4pyscf/lib/gvhf/gvhf.h @@ -1,20 +1,19 @@ - -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #pragma once -#include "constant.cuh" \ No newline at end of file +#include "constant.cuh" diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver.cu index 718f1dd3..c1a3768f 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2022 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu index f04566d8..fc463cb1 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu index 706a0b7f..e0ce592c 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu index 58259e2c..9d514f14 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu index d5072ade..16bf7d4b 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu index 373b1345..3442e775 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu @@ -1,20 +1,17 @@ /* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package + * Copyright 2021-2024 The PySCF Developers. All Rights Reserved. * - * Copyright (C) 2023 Qiming Sun + * 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 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. + * http://www.apache.org/licenses/LICENSE-2.0 * - * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/logger.py b/gpu4pyscf/lib/logger.py index 687665f0..c715976e 100644 --- a/gpu4pyscf/lib/logger.py +++ b/gpu4pyscf/lib/logger.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import sys import time diff --git a/gpu4pyscf/lib/solvent/CMakeLists.txt b/gpu4pyscf/lib/solvent/CMakeLists.txt index c6e9e6aa..86a169d3 100644 --- a/gpu4pyscf/lib/solvent/CMakeLists.txt +++ b/gpu4pyscf/lib/solvent/CMakeLists.txt @@ -1,18 +1,16 @@ - -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_30 -rdc=true") #set(CMAKE_CUDA_FLAGS "${CMAKE_CUDA_FLAGS} -arch=sm_80") diff --git a/gpu4pyscf/lib/solvent/pcm.cu b/gpu4pyscf/lib/solvent/pcm.cu index d22e3c36..7615f314 100644 --- a/gpu4pyscf/lib/solvent/pcm.cu +++ b/gpu4pyscf/lib/solvent/pcm.cu @@ -1,17 +1,17 @@ -/* Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +/* + * 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 . + * 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. */ #include diff --git a/gpu4pyscf/lib/tests/test_cupy_helper.py b/gpu4pyscf/lib/tests/test_cupy_helper.py index d6172541..0f406c82 100644 --- a/gpu4pyscf/lib/tests/test_cupy_helper.py +++ b/gpu4pyscf/lib/tests/test_cupy_helper.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/lib/tests/test_cusolver.py b/gpu4pyscf/lib/tests/test_cusolver.py index 0f4941c7..0eacd5aa 100644 --- a/gpu4pyscf/lib/tests/test_cusolver.py +++ b/gpu4pyscf/lib/tests/test_cusolver.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/lib/tests/test_cutensor.py b/gpu4pyscf/lib/tests/test_cutensor.py index 3e9ef1c4..e44a193b 100644 --- a/gpu4pyscf/lib/tests/test_cutensor.py +++ b/gpu4pyscf/lib/tests/test_cutensor.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/lib/tests/test_dftd3.py b/gpu4pyscf/lib/tests/test_dftd3.py index 0b27309b..c32163e0 100644 --- a/gpu4pyscf/lib/tests/test_dftd3.py +++ b/gpu4pyscf/lib/tests/test_dftd3.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -97,4 +96,4 @@ def test_gradient_r2scan_d3(self): if __name__ == "__main__": print("Full tests for DFTD3 module") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/lib/tests/test_dftd4.py b/gpu4pyscf/lib/tests/test_dftd4.py index 69811184..58f98060 100644 --- a/gpu4pyscf/lib/tests/test_dftd4.py +++ b/gpu4pyscf/lib/tests/test_dftd4.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -98,4 +97,4 @@ def test_gradient_r2scan_d4(self): if __name__ == "__main__": print("Full tests for DFTD4 module") unittest.main() - \ No newline at end of file + diff --git a/gpu4pyscf/lib/tests/test_to_gpu.py b/gpu4pyscf/lib/tests/test_to_gpu.py index be4d9e71..dd11b9fc 100644 --- a/gpu4pyscf/lib/tests/test_to_gpu.py +++ b/gpu4pyscf/lib/tests/test_to_gpu.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy @@ -130,4 +129,4 @@ def test_df_RKS(self): if __name__ == "__main__": print("Full tests for to_gpu module") unittest.main() - \ No newline at end of file + diff --git a/gpu4pyscf/lib/utils.py b/gpu4pyscf/lib/utils.py index c010413d..0b7c613f 100644 --- a/gpu4pyscf/lib/utils.py +++ b/gpu4pyscf/lib/utils.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import os import sys diff --git a/gpu4pyscf/mp/dfmp2.py b/gpu4pyscf/mp/dfmp2.py index fe88de38..92652402 100644 --- a/gpu4pyscf/mp/dfmp2.py +++ b/gpu4pyscf/mp/dfmp2.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from concurrent.futures import ThreadPoolExecutor import numpy as np diff --git a/gpu4pyscf/mp/mp2.py b/gpu4pyscf/mp/mp2.py index bad691a0..c7fe059a 100644 --- a/gpu4pyscf/mp/mp2.py +++ b/gpu4pyscf/mp/mp2.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy @@ -358,4 +357,4 @@ def to_cpu(self): RMP2 = MP2 from gpu4pyscf import scf -scf.hf.RHF.MP2 = lib.class_as_method(MP2) \ No newline at end of file +scf.hf.RHF.MP2 = lib.class_as_method(MP2) diff --git a/gpu4pyscf/mp/tests/test_mp2.py b/gpu4pyscf/mp/tests/test_mp2.py index 9cffad01..1570dd27 100644 --- a/gpu4pyscf/mp/tests/test_mp2.py +++ b/gpu4pyscf/mp/tests/test_mp2.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest from functools import reduce diff --git a/gpu4pyscf/pbc/__init__.py b/gpu4pyscf/pbc/__init__.py index f7ec6fe8..cd0f5c90 100644 --- a/gpu4pyscf/pbc/__init__.py +++ b/gpu4pyscf/pbc/__init__.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from gpu4pyscf.pbc import scf from gpu4pyscf.pbc import dft diff --git a/gpu4pyscf/pbc/df/__init__.py b/gpu4pyscf/pbc/df/__init__.py index 90a42081..f99f76b5 100644 --- a/gpu4pyscf/pbc/df/__init__.py +++ b/gpu4pyscf/pbc/df/__init__.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from . import fft from . import aft diff --git a/gpu4pyscf/pbc/df/aft.py b/gpu4pyscf/pbc/df/aft.py index ae2647de..07bf1a43 100644 --- a/gpu4pyscf/pbc/df/aft.py +++ b/gpu4pyscf/pbc/df/aft.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. '''Density expansion on plane waves''' diff --git a/gpu4pyscf/pbc/df/aft_jk.py b/gpu4pyscf/pbc/df/aft_jk.py index f675b906..757e6ee8 100644 --- a/gpu4pyscf/pbc/df/aft_jk.py +++ b/gpu4pyscf/pbc/df/aft_jk.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' JK with analytic Fourier transformation diff --git a/gpu4pyscf/pbc/df/df.py b/gpu4pyscf/pbc/df/df.py index 1057565e..756c94df 100644 --- a/gpu4pyscf/pbc/df/df.py +++ b/gpu4pyscf/pbc/df/df.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Density fitting diff --git a/gpu4pyscf/pbc/df/df_jk.py b/gpu4pyscf/pbc/df/df_jk.py index 08dc49c3..bdaf2427 100644 --- a/gpu4pyscf/pbc/df/df_jk.py +++ b/gpu4pyscf/pbc/df/df_jk.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. __all__ = [ 'density_fit', 'get_j_kpts', 'get_k_kpts', diff --git a/gpu4pyscf/pbc/df/fft.py b/gpu4pyscf/pbc/df/fft.py index 8cd36c63..9d54b118 100644 --- a/gpu4pyscf/pbc/df/fft.py +++ b/gpu4pyscf/pbc/df/fft.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. '''GPW method''' diff --git a/gpu4pyscf/pbc/df/fft_jk.py b/gpu4pyscf/pbc/df/fft_jk.py index abb8e304..dbf64378 100644 --- a/gpu4pyscf/pbc/df/fft_jk.py +++ b/gpu4pyscf/pbc/df/fft_jk.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' JK with GPW diff --git a/gpu4pyscf/pbc/df/tests/test_pbc_aft.py b/gpu4pyscf/pbc/df/tests/test_pbc_aft.py index 7364662e..6ca1d627 100644 --- a/gpu4pyscf/pbc/df/tests/test_pbc_aft.py +++ b/gpu4pyscf/pbc/df/tests/test_pbc_aft.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/pbc/df/tests/test_pbc_df.py b/gpu4pyscf/pbc/df/tests/test_pbc_df.py index f6d91fcc..e89cc8a0 100644 --- a/gpu4pyscf/pbc/df/tests/test_pbc_df.py +++ b/gpu4pyscf/pbc/df/tests/test_pbc_df.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import tempfile diff --git a/gpu4pyscf/pbc/dft/__init__.py b/gpu4pyscf/pbc/dft/__init__.py index 52b6c1f4..3d5a64b7 100644 --- a/gpu4pyscf/pbc/dft/__init__.py +++ b/gpu4pyscf/pbc/dft/__init__.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. '''Kohn-Sham DFT for periodic systems ''' diff --git a/gpu4pyscf/pbc/dft/gen_grid.py b/gpu4pyscf/pbc/dft/gen_grid.py index 676a9148..8cac0d01 100644 --- a/gpu4pyscf/pbc/dft/gen_grid.py +++ b/gpu4pyscf/pbc/dft/gen_grid.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import ctypes import numpy as np diff --git a/gpu4pyscf/pbc/dft/krks.py b/gpu4pyscf/pbc/dft/krks.py index 8d88d601..c5fefb7f 100644 --- a/gpu4pyscf/pbc/dft/krks.py +++ b/gpu4pyscf/pbc/dft/krks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Kohn-Sham for periodic systems with k-point sampling diff --git a/gpu4pyscf/pbc/dft/kuks.py b/gpu4pyscf/pbc/dft/kuks.py index 5e0c220f..363bfefd 100644 --- a/gpu4pyscf/pbc/dft/kuks.py +++ b/gpu4pyscf/pbc/dft/kuks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Unrestricted Kohn-Sham for periodic systems with k-point sampling diff --git a/gpu4pyscf/pbc/dft/numint.py b/gpu4pyscf/pbc/dft/numint.py index eed24c58..ea9e83cd 100644 --- a/gpu4pyscf/pbc/dft/numint.py +++ b/gpu4pyscf/pbc/dft/numint.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/pbc/dft/rks.py b/gpu4pyscf/pbc/dft/rks.py index 9707c239..c6c93b24 100644 --- a/gpu4pyscf/pbc/dft/rks.py +++ b/gpu4pyscf/pbc/dft/rks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Non-relativistic Restricted Kohn-Sham for periodic systems at a single k-point diff --git a/gpu4pyscf/pbc/dft/tests/test_pbc_numint.py b/gpu4pyscf/pbc/dft/tests/test_pbc_numint.py index c2a909cc..d9daa191 100644 --- a/gpu4pyscf/pbc/dft/tests/test_pbc_numint.py +++ b/gpu4pyscf/pbc/dft/tests/test_pbc_numint.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/pbc/dft/tests/test_pbc_rks.py b/gpu4pyscf/pbc/dft/tests/test_pbc_rks.py index d72f6eb6..cc60be8f 100644 --- a/gpu4pyscf/pbc/dft/tests/test_pbc_rks.py +++ b/gpu4pyscf/pbc/dft/tests/test_pbc_rks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import tempfile diff --git a/gpu4pyscf/pbc/dft/tests/test_pbc_uks.py b/gpu4pyscf/pbc/dft/tests/test_pbc_uks.py index fe584676..5848038c 100644 --- a/gpu4pyscf/pbc/dft/tests/test_pbc_uks.py +++ b/gpu4pyscf/pbc/dft/tests/test_pbc_uks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/pbc/dft/uks.py b/gpu4pyscf/pbc/dft/uks.py index 3425f94e..8ce4466e 100644 --- a/gpu4pyscf/pbc/dft/uks.py +++ b/gpu4pyscf/pbc/dft/uks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Unrestricted Kohn-Sham for periodic systems at a single k-point diff --git a/gpu4pyscf/pbc/scf/__init__.py b/gpu4pyscf/pbc/scf/__init__.py index 4a43e1cb..4a1ea708 100644 --- a/gpu4pyscf/pbc/scf/__init__.py +++ b/gpu4pyscf/pbc/scf/__init__.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. '''Hartree-Fock for periodic systems ''' diff --git a/gpu4pyscf/pbc/scf/hf.py b/gpu4pyscf/pbc/scf/hf.py index 97603b21..740f76a5 100644 --- a/gpu4pyscf/pbc/scf/hf.py +++ b/gpu4pyscf/pbc/scf/hf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Hartree-Fock for periodic systems at a single k-point diff --git a/gpu4pyscf/pbc/scf/khf.py b/gpu4pyscf/pbc/scf/khf.py index cdf78487..d4c7855e 100644 --- a/gpu4pyscf/pbc/scf/khf.py +++ b/gpu4pyscf/pbc/scf/khf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Hartree-Fock for periodic systems with k-point sampling diff --git a/gpu4pyscf/pbc/scf/kuhf.py b/gpu4pyscf/pbc/scf/kuhf.py index 3acbf6d6..7e82d932 100644 --- a/gpu4pyscf/pbc/scf/kuhf.py +++ b/gpu4pyscf/pbc/scf/kuhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Unrestricted Hartree-Fock for periodic systems with k-point sampling diff --git a/gpu4pyscf/pbc/scf/tests/test_pbc_scf_hf.py b/gpu4pyscf/pbc/scf/tests/test_pbc_scf_hf.py index 5a624586..ca0810c5 100644 --- a/gpu4pyscf/pbc/scf/tests/test_pbc_scf_hf.py +++ b/gpu4pyscf/pbc/scf/tests/test_pbc_scf_hf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/pbc/scf/tests/test_pbc_scf_uhf.py b/gpu4pyscf/pbc/scf/tests/test_pbc_scf_uhf.py index 2ca9d54a..2f888bdb 100644 --- a/gpu4pyscf/pbc/scf/tests/test_pbc_scf_uhf.py +++ b/gpu4pyscf/pbc/scf/tests/test_pbc_scf_uhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/pbc/scf/uhf.py b/gpu4pyscf/pbc/scf/uhf.py index 3b0924a3..5abe6398 100644 --- a/gpu4pyscf/pbc/scf/uhf.py +++ b/gpu4pyscf/pbc/scf/uhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Unrestricted Hartree-Fock for periodic systems at a single k-point diff --git a/gpu4pyscf/pbc/tools/__init__.py b/gpu4pyscf/pbc/tools/__init__.py index 12b67013..cd22cd3e 100644 --- a/gpu4pyscf/pbc/tools/__init__.py +++ b/gpu4pyscf/pbc/tools/__init__.py @@ -1,18 +1,15 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from .pbc import * diff --git a/gpu4pyscf/pbc/tools/pbc.py b/gpu4pyscf/pbc/tools/pbc.py index c5fc91e8..542f48bf 100644 --- a/gpu4pyscf/pbc/tools/pbc.py +++ b/gpu4pyscf/pbc/tools/pbc.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/pop/esp.py b/gpu4pyscf/pop/esp.py index df241369..8406ac06 100644 --- a/gpu4pyscf/pop/esp.py +++ b/gpu4pyscf/pop/esp.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' references: diff --git a/gpu4pyscf/pop/tests/test_pop.py b/gpu4pyscf/pop/tests/test_pop.py index ae08f217..9224bde9 100644 --- a/gpu4pyscf/pop/tests/test_pop.py +++ b/gpu4pyscf/pop/tests/test_pop.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import unittest @@ -91,4 +90,4 @@ def test_resp_charge(self): if __name__ == "__main__": print("Full Tests for population analysis") unittest.main() - \ No newline at end of file + diff --git a/gpu4pyscf/properties/__init__.py b/gpu4pyscf/properties/__init__.py index cf49865c..f5026791 100644 --- a/gpu4pyscf/properties/__init__.py +++ b/gpu4pyscf/properties/__init__.py @@ -1,16 +1,15 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. -from gpu4pyscf.properties import polarizability, ir, shielding \ No newline at end of file +from gpu4pyscf.properties import polarizability, ir, shielding diff --git a/gpu4pyscf/properties/ir.py b/gpu4pyscf/properties/ir.py index 77fe33c7..61cfa72e 100644 --- a/gpu4pyscf/properties/ir.py +++ b/gpu4pyscf/properties/ir.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from functools import reduce from pyscf.hessian import thermo diff --git a/gpu4pyscf/properties/polarizability.py b/gpu4pyscf/properties/polarizability.py index 37aa8403..8face371 100644 --- a/gpu4pyscf/properties/polarizability.py +++ b/gpu4pyscf/properties/polarizability.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np from gpu4pyscf.scf import cphf diff --git a/gpu4pyscf/properties/shielding.py b/gpu4pyscf/properties/shielding.py index be83aacb..aa0d8a2b 100644 --- a/gpu4pyscf/properties/shielding.py +++ b/gpu4pyscf/properties/shielding.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import numpy as np import cupy diff --git a/gpu4pyscf/properties/tests/test_ir_intensity.py b/gpu4pyscf/properties/tests/test_ir_intensity.py index 4f842bb4..f1b4f5d6 100644 --- a/gpu4pyscf/properties/tests/test_ir_intensity.py +++ b/gpu4pyscf/properties/tests/test_ir_intensity.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/properties/tests/test_polarizability.py b/gpu4pyscf/properties/tests/test_polarizability.py index eb207b51..e9aebe48 100644 --- a/gpu4pyscf/properties/tests/test_polarizability.py +++ b/gpu4pyscf/properties/tests/test_polarizability.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -146,4 +145,4 @@ def test_cpu(self): if __name__ == "__main__": print("Full Tests for polarizabillity") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/properties/tests/test_shielding.py b/gpu4pyscf/properties/tests/test_shielding.py index ca8d44dd..8475f4fa 100644 --- a/gpu4pyscf/properties/tests/test_shielding.py +++ b/gpu4pyscf/properties/tests/test_shielding.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/qmmm/__init__.py b/gpu4pyscf/qmmm/__init__.py index b165366a..81926082 100644 --- a/gpu4pyscf/qmmm/__init__.py +++ b/gpu4pyscf/qmmm/__init__.py @@ -1,16 +1,15 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. -from gpu4pyscf.qmmm import chelpg \ No newline at end of file +from gpu4pyscf.qmmm import chelpg diff --git a/gpu4pyscf/qmmm/chelpg.py b/gpu4pyscf/qmmm/chelpg.py index c667fdd7..3ea72b34 100644 --- a/gpu4pyscf/qmmm/chelpg.py +++ b/gpu4pyscf/qmmm/chelpg.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import cupy import numpy as np diff --git a/gpu4pyscf/qmmm/pbc/__init__.py b/gpu4pyscf/qmmm/pbc/__init__.py index acd9f4a1..80d8faf9 100644 --- a/gpu4pyscf/qmmm/pbc/__init__.py +++ b/gpu4pyscf/qmmm/pbc/__init__.py @@ -1,16 +1,15 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from gpu4pyscf.qmmm.pbc import mm_mole, itrf, tools diff --git a/gpu4pyscf/qmmm/pbc/itrf.py b/gpu4pyscf/qmmm/pbc/itrf.py index c569c222..236e3e10 100644 --- a/gpu4pyscf/qmmm/pbc/itrf.py +++ b/gpu4pyscf/qmmm/pbc/itrf.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. # # Author: Chenghan Li diff --git a/gpu4pyscf/qmmm/pbc/mm_mole.py b/gpu4pyscf/qmmm/pbc/mm_mole.py index 55e7a393..bcb33368 100644 --- a/gpu4pyscf/qmmm/pbc/mm_mole.py +++ b/gpu4pyscf/qmmm/pbc/mm_mole.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. # # Author: Chenghan Li diff --git a/gpu4pyscf/qmmm/pbc/tests/test_qmmm.py b/gpu4pyscf/qmmm/pbc/tests/test_qmmm.py index 66bcb6c8..99d65b5a 100644 --- a/gpu4pyscf/qmmm/pbc/tests/test_qmmm.py +++ b/gpu4pyscf/qmmm/pbc/tests/test_qmmm.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. # # Author: Chenghan Li diff --git a/gpu4pyscf/qmmm/pbc/tools.py b/gpu4pyscf/qmmm/pbc/tools.py index 003c0dc9..bca9365a 100644 --- a/gpu4pyscf/qmmm/pbc/tools.py +++ b/gpu4pyscf/qmmm/pbc/tools.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. # # Author: Chenghan Li diff --git a/gpu4pyscf/qmmm/tests/test_chelpg.py b/gpu4pyscf/qmmm/tests/test_chelpg.py index ef4f3afb..37e22c44 100644 --- a/gpu4pyscf/qmmm/tests/test_chelpg.py +++ b/gpu4pyscf/qmmm/tests/test_chelpg.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -109,4 +108,4 @@ def test_uks_b3lyp(self): if __name__ == "__main__": print("Full Tests for CHELPG") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/scf/__init__.py b/gpu4pyscf/scf/__init__.py index ab29fed2..b51a3dcd 100644 --- a/gpu4pyscf/scf/__init__.py +++ b/gpu4pyscf/scf/__init__.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from . import hf from .hf import RHF diff --git a/gpu4pyscf/scf/_response_functions.py b/gpu4pyscf/scf/_response_functions.py index da73ac19..62fea1e5 100644 --- a/gpu4pyscf/scf/_response_functions.py +++ b/gpu4pyscf/scf/_response_functions.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import cupy from pyscf import lib diff --git a/gpu4pyscf/scf/cphf.py b/gpu4pyscf/scf/cphf.py index d746f5ce..78bb604e 100644 --- a/gpu4pyscf/scf/cphf.py +++ b/gpu4pyscf/scf/cphf.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/scf/diis.py b/gpu4pyscf/scf/diis.py index 5ca02af6..a6e6edac 100644 --- a/gpu4pyscf/scf/diis.py +++ b/gpu4pyscf/scf/diis.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python -# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/gpu4pyscf/scf/dispersion.py b/gpu4pyscf/scf/dispersion.py index 10925b19..6d9f0c76 100644 --- a/gpu4pyscf/scf/dispersion.py +++ b/gpu4pyscf/scf/dispersion.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. diff --git a/gpu4pyscf/scf/ghf.py b/gpu4pyscf/scf/ghf.py index f9d29e7e..82a05920 100644 --- a/gpu4pyscf/scf/ghf.py +++ b/gpu4pyscf/scf/ghf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import cupy from pyscf.scf import ghf diff --git a/gpu4pyscf/scf/hf.py b/gpu4pyscf/scf/hf.py index c1b1ac36..28d76b57 100644 --- a/gpu4pyscf/scf/hf.py +++ b/gpu4pyscf/scf/hf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import h5py import cupy diff --git a/gpu4pyscf/scf/hf_symm.py b/gpu4pyscf/scf/hf_symm.py index 486c02fd..cdf6682b 100644 --- a/gpu4pyscf/scf/hf_symm.py +++ b/gpu4pyscf/scf/hf_symm.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from gpu4pyscf.scf.hf import RHF from gpu4pyscf.scf.rohf import ROHF diff --git a/gpu4pyscf/scf/int2c2e.py b/gpu4pyscf/scf/int2c2e.py index 0dbc8730..aada8ab1 100644 --- a/gpu4pyscf/scf/int2c2e.py +++ b/gpu4pyscf/scf/int2c2e.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import ctypes import cupy diff --git a/gpu4pyscf/scf/int4c2e.py b/gpu4pyscf/scf/int4c2e.py index 672fe4ea..0877fd8a 100644 --- a/gpu4pyscf/scf/int4c2e.py +++ b/gpu4pyscf/scf/int4c2e.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import ctypes diff --git a/gpu4pyscf/scf/j_engine.py b/gpu4pyscf/scf/j_engine.py index 908a1500..a0b46c2c 100644 --- a/gpu4pyscf/scf/j_engine.py +++ b/gpu4pyscf/scf/j_engine.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' J engine using McMurchie-Davidson algorithm diff --git a/gpu4pyscf/scf/jk.py b/gpu4pyscf/scf/jk.py index 8cc8d99d..a5e8f16d 100644 --- a/gpu4pyscf/scf/jk.py +++ b/gpu4pyscf/scf/jk.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Compute J/K matrices diff --git a/gpu4pyscf/scf/rohf.py b/gpu4pyscf/scf/rohf.py index 0671ca18..3f557061 100644 --- a/gpu4pyscf/scf/rohf.py +++ b/gpu4pyscf/scf/rohf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from functools import reduce import numpy as np diff --git a/gpu4pyscf/scf/soscf.py b/gpu4pyscf/scf/soscf.py index f64aa441..81da0361 100644 --- a/gpu4pyscf/scf/soscf.py +++ b/gpu4pyscf/scf/soscf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Second order SCF solver diff --git a/gpu4pyscf/scf/tests/test_cphf.py b/gpu4pyscf/scf/tests/test_cphf.py index f3565350..02917897 100644 --- a/gpu4pyscf/scf/tests/test_cphf.py +++ b/gpu4pyscf/scf/tests/test_cphf.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from functools import reduce import unittest @@ -92,4 +91,4 @@ def fx_gpu(mo1): if __name__ == "__main__": print("Full Tests for Unrestricted CPHF") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/scf/tests/test_int2c2e.py b/gpu4pyscf/scf/tests/test_int2c2e.py index 2a9ae4c5..fa49a928 100644 --- a/gpu4pyscf/scf/tests/test_int2c2e.py +++ b/gpu4pyscf/scf/tests/test_int2c2e.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf from pyscf import lib, df diff --git a/gpu4pyscf/scf/tests/test_int4c2e.py b/gpu4pyscf/scf/tests/test_int4c2e.py index 7679aa88..c4ad6b79 100644 --- a/gpu4pyscf/scf/tests/test_int4c2e.py +++ b/gpu4pyscf/scf/tests/test_int4c2e.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import pyscf from pyscf import lib, df @@ -86,4 +85,4 @@ def test_int4c2e_ovov(self): if __name__ == "__main__": print("Full Tests for int4c") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/scf/tests/test_rhf.py b/gpu4pyscf/scf/tests/test_rhf.py index b05dc01a..530f6cc8 100644 --- a/gpu4pyscf/scf/tests/test_rhf.py +++ b/gpu4pyscf/scf/tests/test_rhf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import tempfile diff --git a/gpu4pyscf/scf/tests/test_scf.py b/gpu4pyscf/scf/tests/test_scf.py index ef359bbe..50c53727 100644 --- a/gpu4pyscf/scf/tests/test_scf.py +++ b/gpu4pyscf/scf/tests/test_scf.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/scf/tests/test_scf_ecp.py b/gpu4pyscf/scf/tests/test_scf_ecp.py index a1ece36e..40c297c5 100644 --- a/gpu4pyscf/scf/tests/test_scf_ecp.py +++ b/gpu4pyscf/scf/tests/test_scf_ecp.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np @@ -45,4 +44,4 @@ def test_rhf(self): if __name__ == "__main__": print("Full Tests for SCF") - unittest.main() \ No newline at end of file + unittest.main() diff --git a/gpu4pyscf/scf/tests/test_scf_j_engine.py b/gpu4pyscf/scf/tests/test_scf_j_engine.py index c23b1eb8..007fc6db 100644 --- a/gpu4pyscf/scf/tests/test_scf_j_engine.py +++ b/gpu4pyscf/scf/tests/test_scf_j_engine.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/scf/tests/test_scf_jk.py b/gpu4pyscf/scf/tests/test_scf_jk.py index 4f3dfb1b..231a36cf 100644 --- a/gpu4pyscf/scf/tests/test_scf_jk.py +++ b/gpu4pyscf/scf/tests/test_scf_jk.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/scf/tests/test_soscf.py b/gpu4pyscf/scf/tests/test_soscf.py index 53f8d8dd..924dfd2e 100644 --- a/gpu4pyscf/scf/tests/test_soscf.py +++ b/gpu4pyscf/scf/tests/test_soscf.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import cupy as cp diff --git a/gpu4pyscf/scf/tests/test_uhf.py b/gpu4pyscf/scf/tests/test_uhf.py index 76d4329f..8440b69c 100644 --- a/gpu4pyscf/scf/tests/test_uhf.py +++ b/gpu4pyscf/scf/tests/test_uhf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import tempfile diff --git a/gpu4pyscf/scf/ucphf.py b/gpu4pyscf/scf/ucphf.py index 9a752c13..eefefb81 100644 --- a/gpu4pyscf/scf/ucphf.py +++ b/gpu4pyscf/scf/ucphf.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' diff --git a/gpu4pyscf/scf/uhf.py b/gpu4pyscf/scf/uhf.py index 3f0ec076..12a01d57 100644 --- a/gpu4pyscf/scf/uhf.py +++ b/gpu4pyscf/scf/uhf.py @@ -1,19 +1,16 @@ -# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright (C) 2022 Qiming Sun +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from functools import reduce import numpy as np diff --git a/gpu4pyscf/scf/uhf_symm.py b/gpu4pyscf/scf/uhf_symm.py index b1785a60..bad7dcd4 100644 --- a/gpu4pyscf/scf/uhf_symm.py +++ b/gpu4pyscf/scf/uhf_symm.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from gpu4pyscf.scf.uhf import UHF diff --git a/gpu4pyscf/solvent/__init__.py b/gpu4pyscf/solvent/__init__.py index 53c2810b..da92c2ab 100644 --- a/gpu4pyscf/solvent/__init__.py +++ b/gpu4pyscf/solvent/__init__.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. from gpu4pyscf.solvent import pcm, smd diff --git a/gpu4pyscf/solvent/_attach_solvent.py b/gpu4pyscf/solvent/_attach_solvent.py index 7eba8156..3321909f 100644 --- a/gpu4pyscf/solvent/_attach_solvent.py +++ b/gpu4pyscf/solvent/_attach_solvent.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import cupy from pyscf import lib diff --git a/gpu4pyscf/solvent/grad/__init__.py b/gpu4pyscf/solvent/grad/__init__.py index 25a4587e..de8828f5 100644 --- a/gpu4pyscf/solvent/grad/__init__.py +++ b/gpu4pyscf/solvent/grad/__init__.py @@ -1,14 +1,13 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. diff --git a/gpu4pyscf/solvent/grad/pcm.py b/gpu4pyscf/solvent/grad/pcm.py index ee49b4ac..0544f751 100644 --- a/gpu4pyscf/solvent/grad/pcm.py +++ b/gpu4pyscf/solvent/grad/pcm.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Gradient of PCM family solvent model diff --git a/gpu4pyscf/solvent/grad/smd.py b/gpu4pyscf/solvent/grad/smd.py index e6e4d8bd..a3d850db 100644 --- a/gpu4pyscf/solvent/grad/smd.py +++ b/gpu4pyscf/solvent/grad/smd.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Gradient of SMD solvent model diff --git a/gpu4pyscf/solvent/grad/smd_experiment.py b/gpu4pyscf/solvent/grad/smd_experiment.py index 7836a005..182444bc 100644 --- a/gpu4pyscf/solvent/grad/smd_experiment.py +++ b/gpu4pyscf/solvent/grad/smd_experiment.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Gradient of SMD solvent model (for experiment and education) @@ -215,4 +214,4 @@ def get_cds(smdobj): grad_tension *= radii.BOHR atm_cds = np.einsum('i,ijx->jx', SASA, grad_tension.get()) / 1000 atm_cds+= np.einsum('i,ijx->jx', atm_tension.get(), grad_SASA) / 1000 - return (mol_cds + atm_cds)/hartree2kcal # hartree \ No newline at end of file + return (mol_cds + atm_cds)/hartree2kcal # hartree diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py index cd22b710..29b41588 100644 --- a/gpu4pyscf/solvent/hessian/pcm.py +++ b/gpu4pyscf/solvent/hessian/pcm.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Hessian of PCM family solvent model diff --git a/gpu4pyscf/solvent/hessian/smd.py b/gpu4pyscf/solvent/hessian/smd.py index 3e8c5238..58cc637f 100644 --- a/gpu4pyscf/solvent/hessian/smd.py +++ b/gpu4pyscf/solvent/hessian/smd.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Hessian SMD solvent model diff --git a/gpu4pyscf/solvent/hessian/smd_experiment.py b/gpu4pyscf/solvent/hessian/smd_experiment.py index f90cfe38..0f35d048 100644 --- a/gpu4pyscf/solvent/hessian/smd_experiment.py +++ b/gpu4pyscf/solvent/hessian/smd_experiment.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' Hessian SMD solvent model (for experiment and education) diff --git a/gpu4pyscf/solvent/pcm.py b/gpu4pyscf/solvent/pcm.py index a0981877..4c177063 100644 --- a/gpu4pyscf/solvent/pcm.py +++ b/gpu4pyscf/solvent/pcm.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' PCM family solvent model diff --git a/gpu4pyscf/solvent/smd.py b/gpu4pyscf/solvent/smd.py index 10ba211d..d38f9580 100644 --- a/gpu4pyscf/solvent/smd.py +++ b/gpu4pyscf/solvent/smd.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' SMD solvent model diff --git a/gpu4pyscf/solvent/smd_experiment.py b/gpu4pyscf/solvent/smd_experiment.py index 510538bf..e256e34c 100644 --- a/gpu4pyscf/solvent/smd_experiment.py +++ b/gpu4pyscf/solvent/smd_experiment.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. ''' SMD solvent model (for experiment and education) diff --git a/gpu4pyscf/solvent/tests/test_pcm.py b/gpu4pyscf/solvent/tests/test_pcm.py index 6824d77a..ac9b2fb5 100644 --- a/gpu4pyscf/solvent/tests/test_pcm.py +++ b/gpu4pyscf/solvent/tests/test_pcm.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/solvent/tests/test_pcm_grad.py b/gpu4pyscf/solvent/tests/test_pcm_grad.py index 1db946a3..f141ae56 100644 --- a/gpu4pyscf/solvent/tests/test_pcm_grad.py +++ b/gpu4pyscf/solvent/tests/test_pcm_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/solvent/tests/test_pcm_hessian.py b/gpu4pyscf/solvent/tests/test_pcm_hessian.py index 6444c106..33bf0e67 100644 --- a/gpu4pyscf/solvent/tests/test_pcm_hessian.py +++ b/gpu4pyscf/solvent/tests/test_pcm_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/solvent/tests/test_smd.py b/gpu4pyscf/solvent/tests/test_smd.py index af5120a8..1b5348bd 100644 --- a/gpu4pyscf/solvent/tests/test_smd.py +++ b/gpu4pyscf/solvent/tests/test_smd.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/solvent/tests/test_smd_grad.py b/gpu4pyscf/solvent/tests/test_smd_grad.py index a1b9a168..40952c6a 100644 --- a/gpu4pyscf/solvent/tests/test_smd_grad.py +++ b/gpu4pyscf/solvent/tests/test_smd_grad.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/solvent/tests/test_smd_hessian.py b/gpu4pyscf/solvent/tests/test_smd_hessian.py index 82fb8ea2..9c536f63 100644 --- a/gpu4pyscf/solvent/tests/test_smd_hessian.py +++ b/gpu4pyscf/solvent/tests/test_smd_hessian.py @@ -1,17 +1,16 @@ -# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy diff --git a/gpu4pyscf/tdscf/__init__.py b/gpu4pyscf/tdscf/__init__.py index 552cccee..c82b8c94 100644 --- a/gpu4pyscf/tdscf/__init__.py +++ b/gpu4pyscf/tdscf/__init__.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. from gpu4pyscf.tdscf import rhf diff --git a/gpu4pyscf/tdscf/_lr_eig.py b/gpu4pyscf/tdscf/_lr_eig.py index 7763cf6e..880732e0 100644 --- a/gpu4pyscf/tdscf/_lr_eig.py +++ b/gpu4pyscf/tdscf/_lr_eig.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. ''' Copied from developer branch of pyscf. This module can be droped when these diff --git a/gpu4pyscf/tdscf/_uhf_resp_sf.py b/gpu4pyscf/tdscf/_uhf_resp_sf.py index 4ea074dc..24bf09dd 100644 --- a/gpu4pyscf/tdscf/_uhf_resp_sf.py +++ b/gpu4pyscf/tdscf/_uhf_resp_sf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. # TODO: merge this function into scf._response_functions.py diff --git a/gpu4pyscf/tdscf/rhf.py b/gpu4pyscf/tdscf/rhf.py index a58ebba5..55b7618c 100644 --- a/gpu4pyscf/tdscf/rhf.py +++ b/gpu4pyscf/tdscf/rhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np diff --git a/gpu4pyscf/tdscf/rks.py b/gpu4pyscf/tdscf/rks.py index c3ef68f5..9961a21c 100644 --- a/gpu4pyscf/tdscf/rks.py +++ b/gpu4pyscf/tdscf/rks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/tdscf/tests/test_sftddft.py b/gpu4pyscf/tdscf/tests/test_sftddft.py index 0358fb3a..be53d41c 100644 --- a/gpu4pyscf/tdscf/tests/test_sftddft.py +++ b/gpu4pyscf/tdscf/tests/test_sftddft.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/tdscf/tests/test_tdrhf.py b/gpu4pyscf/tdscf/tests/test_tdrhf.py index 3817051f..4e6761ca 100644 --- a/gpu4pyscf/tdscf/tests/test_tdrhf.py +++ b/gpu4pyscf/tdscf/tests/test_tdrhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/tdscf/tests/test_tdrks.py b/gpu4pyscf/tdscf/tests/test_tdrks.py index 9d339297..cebae87c 100644 --- a/gpu4pyscf/tdscf/tests/test_tdrks.py +++ b/gpu4pyscf/tdscf/tests/test_tdrks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/tdscf/tests/test_tduhf.py b/gpu4pyscf/tdscf/tests/test_tduhf.py index 20a7b082..884249e4 100644 --- a/gpu4pyscf/tdscf/tests/test_tduhf.py +++ b/gpu4pyscf/tdscf/tests/test_tduhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/tdscf/tests/test_tduks.py b/gpu4pyscf/tdscf/tests/test_tduks.py index 02df23dd..ad1e3f45 100644 --- a/gpu4pyscf/tdscf/tests/test_tduks.py +++ b/gpu4pyscf/tdscf/tests/test_tduks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import unittest import numpy as np diff --git a/gpu4pyscf/tdscf/uhf.py b/gpu4pyscf/tdscf/uhf.py index 838c87f4..d2b4224d 100644 --- a/gpu4pyscf/tdscf/uhf.py +++ b/gpu4pyscf/tdscf/uhf.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np diff --git a/gpu4pyscf/tdscf/uks.py b/gpu4pyscf/tdscf/uks.py index 3375a6ac..44672929 100644 --- a/gpu4pyscf/tdscf/uks.py +++ b/gpu4pyscf/tdscf/uks.py @@ -1,19 +1,16 @@ -#!/usr/bin/env python +# Copyright 2021-2024 The PySCF Developers. All Rights Reserved. # -# Copyright 2024 The GPU4PySCF Developers. All Rights Reserved. +# 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 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. +# http://www.apache.org/licenses/LICENSE-2.0 # -# 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 . +# 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. import numpy as np import cupy as cp diff --git a/gpu4pyscf/tests/test_dft.py b/gpu4pyscf/tests/test_dft.py index 860a435c..d6f09839 100644 --- a/gpu4pyscf/tests/test_dft.py +++ b/gpu4pyscf/tests/test_dft.py @@ -1,17 +1,16 @@ -# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. +# 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 . +# 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. import unittest import numpy as np