Source code for pyscf.pbc.tdscf.rks

#!/usr/bin/env python
# Copyright 2014-2020 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.
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# Author: Qiming Sun <osirpt.sun@gmail.com>
#

from pyscf.tdscf import rks
from pyscf.pbc.tdscf.rhf import TDA
from pyscf.pbc.tdscf.rhf import TDHF as TDDFT
from pyscf import lib

RPA = TDRKS = TDDFT

[docs]class TDDFTNoHybrid(rks.TDDFTNoHybrid):
[docs] def gen_vind(self, mf): vind, hdiag = rks.TDDFTNoHybrid.gen_vind(self, mf) def vindp(x): with lib.temporary_env(mf, exxdiv=None): return vind(x) return vindp, hdiag
def nuc_grad_method(self): raise NotImplementedError
[docs]def tddft(mf): '''Driver to create TDDFT or TDDFTNoHybrid object''' if mf._numint.libxc.is_hybrid_xc(mf.xc): return TDDFT(mf) else: return TDDFTNoHybrid(mf)
from pyscf.pbc import dft dft.rks.RKS.TDA = lib.class_as_method(TDA) dft.rks.RKS.TDHF = None dft.rks.RKS.TDDFT = tddft #dft.rks.RKS.dTDA = lib.class_as_method(dTDA) #dft.rks.RKS.dRPA = lib.class_as_method(dRPA)