Source code for pyscf.pbc.tdscf.rhf

#!/usr/bin/env python
# Copyright 2014-2018 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.
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
#
# Ref:
# Chem Phys Lett, 256, 454
# J. Mol. Struct. THEOCHEM, 914, 3
#

from pyscf import lib
from pyscf.tdscf import rhf


[docs]class TDA(rhf.TDA):
[docs] def gen_vind(self, mf): vind, hdiag = rhf.TDA.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
CIS = TDA
[docs]class TDHF(rhf.TDHF):
[docs] def gen_vind(self, mf): vind, hdiag = rhf.TDHF.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
RPA = TDRHF = TDHF from pyscf.pbc import scf scf.hf.RHF.TDA = lib.class_as_method(TDA) scf.hf.RHF.TDHF = lib.class_as_method(TDHF) scf.rohf.ROHF.TDA = None scf.rohf.ROHF.TDHF = None