#!/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.
#
# 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.pbc.tdscf import krhf
KTDA = TDA = krhf.TDA
RPA = KTDDFT = TDDFT = krhf.TDHF
#TODO:
TDDFTNoHybrid = TDDFT
[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.krks.KRKS.TDA = lib.class_as_method(KTDA)
dft.krks.KRKS.TDHF = None
dft.krks.KRKS.TDDFT = tddft
dft.kroks.KROKS.TDA = None
dft.kroks.KROKS.TDHF = None
dft.kroks.KROKS.TDDFT = None
if __name__ == '__main__':
from pyscf.pbc import gto
from pyscf.pbc import dft, df
cell = gto.Cell()
cell.unit = 'B'
cell.atom = '''
C 0. 0. 0.
C 1.68506879 1.68506879 1.68506879
'''
cell.a = '''
0. 3.37013758 3.37013758
3.37013758 0. 3.37013758
3.37013758 3.37013758 0.
'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [25]*3
cell.build()
mf = dft.KRKS(cell, cell.make_kpts([2,1,1]))
#mf.with_df = df.MDF(cell, cell.make_kpts([2,1,1]))
#mf.with_df.auxbasis = 'weigend'
#mf.with_df._cderi = 'eri3d-mdf.h5'
#mf.with_df.build(with_j3c=False)
mf.xc = 'lda,'
mf.kernel()
#mesh=12 -10.3077341607895
#mesh=5 -10.3086623157515
td = TDDFT(mf)
td.nstates = 5
td.verbose = 5
print(td.kernel()[0] * 27.2114)
#mesh=12 [ 6.08108297 6.10231481 6.10231478 6.38355803 6.38355804]
#MDF mesh=5 [ 6.07919157 6.10251718 6.10253961 6.37202499 6.37565246]
td = TDA(mf)
td.singlet = False
td.verbose = 5
print(td.kernel()[0] * 27.2114)
#mesh=12 [ 4.01539192 5.1750807 5.17508071]
#MDF mesh=5 [ 4.01148649 5.18043397 5.18043459]