Source code for pyscf.pbc.tdscf.krks

#!/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]