gpu4pyscf 1.2.0__tar.gz → 1.2.1__tar.gz

gpu4pyscf-1.2.1/LICENSE

@@ -0,0 +1,201 @@
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gpu4pyscf-1.2.1/PKG-INFO

@@ -0,0 +1,7 @@
+Metadata-Version: 2.1
+Name: gpu4pyscf
+Version: 1.2.1
+Summary: GPU extensions for PySCF
+Author: PySCF developers
+License: Apache-2.0
+License-File: LICENSE

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/README.md

@@ -41,7 +41,7 @@ The package also provides multiple dockerfiles in ```dockerfiles```. One can use
 Features
 --------
 - Density fitting scheme and direct SCF scheme;
-- SCF, analytical Gradient, and analytical Hessian calculations for Hartree-Fock and DFT;
+- SCF, analytical gradient, and analytical Hessian calculations for Hartree-Fock and DFT;
 - LDA, GGA, mGGA, hybrid, and range-separated functionals via [libXC](https://gitlab.com/libxc/libxc/-/tree/master/);
 - Spin-conserved and spin-flip TDA and TDDFT for excitated states
 - Geometry optimization and transition state search via [geomeTRIC](https://geometric.readthedocs.io/en/latest/);
@@ -49,12 +49,13 @@ Features
 - Nonlocal functional correction (vv10) for SCF and gradient;
 - ECP is supported and calculated on CPU;
 - PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix;
-- Unrestricted Hartree-Fock and Unrestricted DFT, gradient, and Hessian;
+- Unrestricted Hartree-Fock and unrestricted DFT, gradient, and Hessian;
 - MP2/DF-MP2 and CCSD (experimental);
 - Polarizability, IR, and NMR shielding (experimental);
 - QM/MM with PBC;
 - CHELPG, ESP, and RESP atomic charge;
-- Multi-GPU for density fitting (experimental)
+- Multi-GPU for both direct SCF and density fitting (experimental)
+- SCF and DFT with periodic boundary condition (experimental)
 
 Limitations
 --------

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/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()

gpu4pyscf-1.2.1/gpu4pyscf/__init__.py

@@ -0,0 +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.
+
+__version__ = '1.2.1'
+
+from . import lib, grad, hessian, solvent, scf, dft

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/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 <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 
 '''

gpu4pyscf-1.2.1/gpu4pyscf/df/__init__.py

@@ -0,0 +1,16 @@
+# 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.
+
+from pyscf.df.addons import load, aug_etb, DEFAULT_AUXBASIS, make_auxbasis, make_auxmol
+from .df import DF

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/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 <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 import numpy as np
 import cupy

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/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 <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 
 
 import copy
@@ -86,7 +85,7 @@ class DF(lib.StreamObject):
         j2c = cupy.asarray(j2c_cpu, order='C')
         t0 = log.timer_debug1('2c2e', *t0)
         intopt = int3c2e.VHFOpt(mol, auxmol, 'int2e')
-        intopt.build(direct_scf_tol, diag_block_with_triu=False, aosym=True, 
+        intopt.build(direct_scf_tol, diag_block_with_triu=False, aosym=True,
                      group_size=GROUP_SIZE, group_size_aux=GROUP_SIZE)
         log.timer_debug1('prepare intopt', *t0)
         self.j2c = j2c.copy()
@@ -105,7 +104,7 @@ class DF(lib.StreamObject):
         naux = self.naux = self.cd_low.shape[1]
         log.debug('size of aux basis %d', naux)
 
-        self._cderi = cholesky_eri_gpu(intopt, mol, auxmol, self.cd_low, 
+        self._cderi = cholesky_eri_gpu(intopt, mol, auxmol, self.cd_low,
                                        omega=omega, use_gpu_memory=self.use_gpu_memory)
         log.timer_debug1('cholesky_eri', *t0)
         self.intopt = intopt
@@ -144,8 +143,8 @@ class DF(lib.StreamObject):
         return blksize
 
     def loop(self, blksize=None, unpack=True):
-        ''' loop over cderi for the current device 
-            and unpack the CDERI in (Lij) format 
+        ''' loop over cderi for the current device
+            and unpack the CDERI in (Lij) format
         '''
         device_id = cupy.cuda.Device().id
         cderi_sparse = self._cderi[device_id]
@@ -177,10 +176,10 @@ class DF(lib.StreamObject):
             yield buf2, buf.T
             if isinstance(cderi_sparse, np.ndarray):
                 cupy.cuda.Device().synchronize()
-            
+
             if buf_prefetch is not None:
                 buf = buf_prefetch
-            
+
     def reset(self, mol=None):
         '''Reset mol and clean up relevant attributes for scanner mode'''
         if mol is not None:
@@ -198,7 +197,7 @@ class DF(lib.StreamObject):
     get_ao_eri = get_eri = NotImplemented
     get_mo_eri = ao2mo = NotImplemented
 
-def cholesky_eri_gpu(intopt, mol, auxmol, cd_low, 
+def cholesky_eri_gpu(intopt, mol, auxmol, cd_low,
                      omega=None, sr_only=False, use_gpu_memory=True):
     '''
     Returns:
@@ -210,13 +209,13 @@ def cholesky_eri_gpu(intopt, mol, auxmol, cd_low,
 
     # Available memory on Device 0.
     avail_mem = get_avail_mem()
-    
+
     if use_gpu_memory:
         # CDERI will be equally distributed to the devices
         # Other devices usually have more memory available than Device 0
         # CDERI will use up to 40% of the available memory
         use_gpu_memory = naux * npairs * 8 < 0.4 * avail_mem * _num_devices
-    
+
     if use_gpu_memory:
         log.debug("Saving CDERI on GPU")
     else:
@@ -235,7 +234,7 @@ def cholesky_eri_gpu(intopt, mol, auxmol, cd_low,
             _cderi[device_id] = cderi_blk
 
     npairs_per_ctr = [len(intopt.ao_pairs_row[cp_ij_id]) for cp_ij_id in range(len(intopt.log_qs))]
-    
+
     npairs_per_ctr = np.array(npairs_per_ctr)
     total_task_list = np.argsort(npairs_per_ctr)
     task_list_per_device = []
@@ -253,13 +252,13 @@ def cholesky_eri_gpu(intopt, mol, auxmol, cd_low,
             future = executor.submit(_cderi_task, intopt, cd_low_f, task_list, _cderi,
                                      omega=omega, sr_only=sr_only, device_id=device_id)
             futures.append(future)
-    
+
     for future in futures:
         future.result()
-    
+
     if not use_gpu_memory:
         cupy.cuda.Device().synchronize()
-    
+
     return _cderi
 
 def _cderi_task(intopt, cd_low, task_list, _cderi, omega=None, sr_only=False, device_id=0):
@@ -273,6 +272,7 @@ def _cderi_task(intopt, cd_low, task_list, _cderi, omega=None, sr_only=False, de
     pairs_loc = np.append(0, np.cumsum(npairs))
     blksize = (naux + _num_devices - 1) // _num_devices
     with cupy.cuda.Device(device_id), _streams[device_id]:
+        assert isinstance(mol.verbose, int)
         log = logger.new_logger(mol, mol.verbose)
         t1 = log.init_timer()
         cd_low_tag = cd_low.tag
@@ -320,7 +320,7 @@ def _cderi_task(intopt, cd_low, task_list, _cderi, omega=None, sr_only=False, de
 
             row = intopt.ao_pairs_row[cp_ij_id] - i0
             col = intopt.ao_pairs_col[cp_ij_id] - j0
-            
+
             ints_slices_f= cupy.empty([naoaux,len(row)], order='F')
             ints_slices_f[:] = ints_slices[:,col,row]
             ints_slices = None
@@ -330,12 +330,12 @@ def _cderi_task(intopt, cd_low, task_list, _cderi, omega=None, sr_only=False, de
             elif cd_low_tag == 'cd':
                 cderi_block = solve_triangular(cd_low, ints_slices_f, lower=True, overwrite_b=True)
             else:
-                RuntimeError('Tag is not found in lower triangular matrix.')
+                raise RuntimeError('Tag is not found in lower triangular matrix.')
             t1 = log.timer_debug1(f'solve {cp_ij_id} / {nq} on Device {device_id}', *t1)
 
-            # TODO: 
+            # TODO:
             # 1) async data transfer
-            # 2) auxiliary basis in the last dimension 
+            # 2) auxiliary basis in the last dimension
 
             # if CDERI is saved on CPU
             ij0 = pairs_loc[cp_ij_id]

{gpu4pyscf-1.2.0 → gpu4pyscf-1.2.1}/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 <http://www.gnu.org/licenses/>.
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
 #
 # Author: Qiming Sun <osirpt.sun@gmail.com>
 # Modified by Xiaojie Wu <wxj6000@gmail.com>
@@ -249,6 +247,7 @@ def _jk_task_with_mo(dfobj, dms, mo_coeff, mo_occ,
     ''' Calculate J and K matrices on single GPU
     '''
     with cupy.cuda.Device(device_id), _streams[device_id]:
+        assert isinstance(dfobj.verbose, int)
         log = logger.new_logger(dfobj.mol, dfobj.verbose)
         t0 = log.init_timer()
         dms = cupy.asarray(dms)
@@ -313,6 +312,7 @@ def _jk_task_with_mo1(dfobj, dms, mo1s, occ_coeffs,
     '''
     vj = vk = None
     with cupy.cuda.Device(device_id), _streams[device_id]:
+        assert isinstance(dfobj.verbose, int)
         log = logger.new_logger(dfobj.mol, dfobj.verbose)
         t0 = log.init_timer()
         dms = cupy.asarray(dms)
@@ -373,6 +373,7 @@ def _jk_task_with_dm(dfobj, dms, with_j=True, with_k=True, hermi=0, device_id=0)
     ''' Calculate J and K matrices with density matrix
     '''
     with cupy.cuda.Device(device_id), _streams[device_id]:
+        assert isinstance(dfobj.verbose, int)
         log = logger.new_logger(dfobj.mol, dfobj.verbose)
         t0 = log.init_timer()
         dms = cupy.asarray(dms)
@@ -404,7 +405,7 @@ def _jk_task_with_dm(dfobj, dms, with_j=True, with_k=True, hermi=0, device_id=0)
                 for k in range(nset):
                     rhok = contract('Lij,jk->Lki', cderi, dms[k]).reshape([-1,nao])
                     #vk[k] += contract('Lki,Lkj->ij', rhok, cderi)
-                    vk[k] += cupy.dot(rhok.T, cderi.reshape([-1,nao]))            
+                    vk[k] += cupy.dot(rhok.T, cderi.reshape([-1,nao]))
         if with_j:
             vj = cupy.zeros(dms_shape)
             vj[:,rows,cols] = vj_sparse
@@ -437,7 +438,7 @@ def get_jk(dfobj, dms_tag, hermi=0, with_j=True, with_k=True, direct_scf_tol=1e-
 
     assert nao == dfobj.nao
     intopt = dfobj.intopt
-    
+
     nao = dms_tag.shape[-1]
     dms = dms_tag.reshape([-1,nao,nao])
     intopt = dfobj.intopt
@@ -456,7 +457,7 @@ def get_jk(dfobj, dms_tag, hermi=0, with_j=True, with_k=True, direct_scf_tol=1e-
         with ThreadPoolExecutor(max_workers=_num_devices) as executor:
             for device_id in range(_num_devices):
                 future = executor.submit(
-                    _jk_task_with_mo, 
+                    _jk_task_with_mo,
                     dfobj, dms, mo_coeff, mo_occ,
                     hermi=hermi, device_id=device_id,
                     with_j=with_j, with_k=with_k)
@@ -477,7 +478,7 @@ def get_jk(dfobj, dms_tag, hermi=0, with_j=True, with_k=True, direct_scf_tol=1e-
         with ThreadPoolExecutor(max_workers=_num_devices) as executor:
             for device_id in range(_num_devices):
                 future = executor.submit(
-                    _jk_task_with_mo1, 
+                    _jk_task_with_mo1,
                     dfobj, dms, mo1s, occ_coeffs,
                     hermi=hermi, device_id=device_id,
                     with_j=with_j, with_k=with_k)

gpu4pyscf-1.2.1/gpu4pyscf/df/grad/__init__.py

@@ -0,0 +1,20 @@
+# 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.
+
+from . import rhf, rks, uhf, uks
+
+RHF = rhf.Gradients
+RKS = rks.Gradients
+UHF = uhf.Gradients
+UKS = uks.Gradients