1#!/usr/bin/env python
2# Copyright 2014-2020 The PySCF Developers. All Rights Reserved.
3#
4# Licensed under the Apache License, Version 2.0 (the "License");
5# you may not use this file except in compliance with the License.
6# You may obtain a copy of the License at
7#
8#     http://www.apache.org/licenses/LICENSE-2.0
9#
10# Unless required by applicable law or agreed to in writing, software
11# distributed under the License is distributed on an "AS IS" BASIS,
12# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
13# See the License for the specific language governing permissions and
14# limitations under the License.
15#
16# Author: Qiming Sun <osirpt.sun@gmail.com>
17#
18
19from pyscf.tdscf import rks
20from pyscf.pbc.tdscf.rhf import TDA
21from pyscf.pbc.tdscf.rhf import TDHF as TDDFT
22from pyscf import lib
23
24RPA = TDRKS = TDDFT
25
26class TDDFTNoHybrid(rks.TDDFTNoHybrid):
27    def gen_vind(self, mf):
28        vind, hdiag = rks.TDDFTNoHybrid.gen_vind(self, mf)
29        def vindp(x):
30            with lib.temporary_env(mf, exxdiv=None):
31                return vind(x)
32        return vindp, hdiag
33
34    def nuc_grad_method(self):
35        raise NotImplementedError
36
37def tddft(mf):
38    '''Driver to create TDDFT or TDDFTNoHybrid object'''
39    if mf._numint.libxc.is_hybrid_xc(mf.xc):
40        return TDDFT(mf)
41    else:
42        return TDDFTNoHybrid(mf)
43
44from pyscf.pbc import dft
45dft.rks.RKS.TDA           = lib.class_as_method(TDA)
46dft.rks.RKS.TDHF          = None
47dft.rks.RKS.TDDFT         = tddft
48#dft.rks.RKS.dTDA          = lib.class_as_method(dTDA)
49#dft.rks.RKS.dRPA          = lib.class_as_method(dRPA)
50
51