Add nonadiabatic coupling vector using TDDFT-ris

examples/34-tdhf-nacv.py

@@ -39,7 +39,7 @@
 td = mf.TDA().set(nstates=5) # TDHF is OK
 td.kernel() # [ 9.21540892 10.99036172 11.83380819 13.62301694 15.06349085]
 
-nac = td.NAC()
+nac = td.nac_method()
 nac.state=(0,1) # same as (1,0) 0 means ground state, 1 means the first excited state
 nac.kernel()
 '''

gpu4pyscf/df/grad/tdrks_ris.py

@@ -0,0 +1,39 @@
+# Copyright 2021-2025 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 gpu4pyscf.df import int3c2e, df
+from gpu4pyscf.df.grad import tdrhf as tdrhf_grad_df
+from gpu4pyscf.tdscf import ris
+from gpu4pyscf.grad import tdrks_ris as tdrks_ris_grad
+from gpu4pyscf import __config__
+
+class Gradients(tdrks_ris_grad.Gradients):
+    from gpu4pyscf.lib.utils import to_gpu, device
+
+    _keys = {'with_df', 'auxbasis_response'}
+    def __init__(self, td):
+        # Whether to include the response of DF auxiliary basis when computing
+        # nuclear gradients of J/K matrices
+        tdrks_ris_grad.Gradients.__init__(self, td)
+
+    auxbasis_response = True
+    get_jk = tdrhf_grad_df.get_jk
+
+    def check_sanity(self):
+        assert isinstance(self.base._scf, df.df_jk._DFHF)
+        assert isinstance(self.base, ris.TDDFT) or isinstance(self.base, ris.TDA)
+
+    get_veff = tdrhf_grad_df.get_veff
+
+Grad = Gradients

gpu4pyscf/df/nac/__init__.py

@@ -0,0 +1,15 @@
+# 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 tdrhf, tdrks, tdrks_ris

gpu4pyscf/df/nac/tdrhf.py

@@ -0,0 +1,38 @@
+# 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 gpu4pyscf.nac import tdrhf as tdrhf_nac
+from gpu4pyscf.df.grad.tdrhf import get_jk, get_veff
+from gpu4pyscf.tdscf import rhf as tdrhf
+from gpu4pyscf.lib import logger
+from gpu4pyscf.df import df
+from gpu4pyscf.lib.cupy_helper import tag_array
+
+
+class NAC(tdrhf_nac.NAC):
+    from gpu4pyscf.lib.utils import to_gpu, device
+
+    _keys = {'with_df', 'auxbasis_response'}
+    def __init__(self, td):
+        # Whether to include the response of DF auxiliary basis when computing
+        # nuclear gradients of J/K matrices
+        tdrhf_nac.NAC.__init__(self, td)
+
+    auxbasis_response = True
+    get_jk = get_jk
+    get_veff = get_veff
+
+    def check_sanity(self):
+        assert isinstance(self.base._scf, df.df_jk._DFHF)
+        assert isinstance(self.base, tdrhf.TDHF) or isinstance(self.base, tdrhf.TDA)

gpu4pyscf/df/nac/tdrks.py

@@ -0,0 +1,36 @@
+# 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 gpu4pyscf.nac import tdrks as tdrks_nac
+from gpu4pyscf.df.nac import tdrhf as tdrhf_nac_df
+from gpu4pyscf.df import df
+from gpu4pyscf.tdscf import rks as tdrks
+
+class NAC(tdrks_nac.NAC):
+    from gpu4pyscf.lib.utils import to_gpu, device
+
+    _keys = {'with_df', 'auxbasis_response'}
+    def __init__(self, td):
+        # Whether to include the response of DF auxiliary basis when computing
+        # nuclear gradients of J/K matrices
+        tdrks_nac.NAC.__init__(self, td)
+
+    auxbasis_response = True
+    get_jk = tdrhf_nac_df.get_jk
+
+    def check_sanity(self):
+        assert isinstance(self.base._scf, df.df_jk._DFHF)
+        assert isinstance(self.base, tdrks.TDDFT) or isinstance(self.base, tdrks.TDA)
+
+    get_veff = tdrhf_nac_df.get_veff

gpu4pyscf/df/nac/tdrks_ris.py

@@ -0,0 +1,35 @@
+# 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 gpu4pyscf.nac import tdrks_ris as tdrks_ris_nac
+from gpu4pyscf.df.nac import tdrhf as tdrhf_nac_df
+from gpu4pyscf.df import df
+from gpu4pyscf.tdscf import ris
+
+class NAC(tdrks_ris_nac.NAC):
+    from gpu4pyscf.lib.utils import to_gpu, device
+
+    _keys = {'with_df', 'auxbasis_response'}
+    def __init__(self, td):
+        # Whether to include the response of DF auxiliary basis when computing
+        # nuclear gradients of J/K matrices
+        tdrks_ris_nac.NAC.__init__(self, td)
+
+    auxbasis_response = True
+    get_veff = tdrhf_nac_df.get_veff
+    get_jk = tdrhf_nac_df.get_jk
+
+    def check_sanity(self):
+        assert isinstance(self.base._scf, df.df_jk._DFHF)
+        assert isinstance(self.base, ris.TDDFT) or isinstance(self.base, ris.TDA)