#!/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.
from pyscf import lib
from pyscf import scf
from pyscf.ci import cisd
from pyscf.ci import ucisd
from pyscf.ci import gcisd
from pyscf.cc import qcisd
[docs]
def CISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf.soscf import newton_ah
if isinstance(mf, scf.uhf.UHF):
return UCISD(mf, frozen, mo_coeff, mo_occ)
elif isinstance(mf, scf.rohf.ROHF):
lib.logger.warn(mf, 'RCISD method does not support ROHF method. ROHF object '
'is converted to UHF object and UCISD method is called.')
return UCISD(mf, frozen, mo_coeff, mo_occ)
else:
return RCISD(mf, frozen, mo_coeff, mo_occ)
CISD.__doc__ = cisd.CISD.__doc__
[docs]
def RCISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf.soscf import newton_ah
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.hf.RHF):
mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'with_df', None):
return cisd.RCISD(mf, frozen, mo_coeff, mo_occ)
else:
return cisd.RCISD(mf, frozen, mo_coeff, mo_occ)
RCISD.__doc__ = cisd.RCISD.__doc__
[docs]
def UCISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf.soscf import newton_ah
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf)
if getattr(mf, 'with_df', None):
return ucisd.UCISD(mf, frozen, mo_coeff, mo_occ)
else:
return ucisd.UCISD(mf, frozen, mo_coeff, mo_occ)
UCISD.__doc__ = ucisd.UCISD.__doc__
[docs]
def GCISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf.soscf import newton_ah
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.ghf.GHF):
mf = scf.addons.convert_to_ghf(mf)
if getattr(mf, 'with_df', None):
raise NotImplementedError('DF-GCISD')
else:
return gcisd.GCISD(mf, frozen, mo_coeff, mo_occ)
GCISD.__doc__ = gcisd.GCISD.__doc__
[docs]
def QCISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
if isinstance(mf, scf.uhf.UHF):
raise NotImplementedError
elif isinstance(mf, scf.ghf.GHF):
raise NotImplementedError
else:
return RQCISD(mf, frozen, mo_coeff, mo_occ)
QCISD.__doc__ = qcisd.QCISD.__doc__
scf.hf.SCF.QCISD = QCISD
[docs]
def RQCISD(mf, frozen=None, mo_coeff=None, mo_occ=None):
import numpy
from pyscf import lib
from pyscf.soscf import newton_ah
if isinstance(mf, scf.uhf.UHF):
raise RuntimeError('RQCISD cannot be used with UHF method.')
elif isinstance(mf, scf.rohf.ROHF):
lib.logger.warn(mf, 'RQCISD method does not support ROHF method. ROHF object '
'is converted to UHF object and UQCISD method is called.')
mf = scf.addons.convert_to_uhf(mf)
raise NotImplementedError
if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.hf.RHF):
mf = scf.addons.convert_to_rhf(mf)
elif numpy.iscomplexobj(mo_coeff) or numpy.iscomplexobj(mf.mo_coeff):
raise NotImplementedError
else:
return qcisd.QCISD(mf, frozen, mo_coeff, mo_occ)
RQCISD.__doc__ = qcisd.QCISD.__doc__