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 @@
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+ of your accepting any such warranty or additional liability.
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+ END OF TERMS AND CONDITIONS
+
+ APPENDIX: How to apply the Apache License to your work.
+
+ To apply the Apache License to your work, attach the following
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+ Copyright [yyyy] [name of copyright owner]
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+ Licensed under the Apache License, Version 2.0 (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