Source code for pyscf.ci

#!/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 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): if mf.istype('UHF'): return UCISD(mf, frozen, mo_coeff, mo_occ) elif mf.istype('ROHF'): from pyscf import lib 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.df.df_jk import _DFHF mf = mf.remove_soscf() if not mf.istype('RHF'): mf = mf.to_rhf() if isinstance(mf, _DFHF) and mf.with_df: from pyscf import lib lib.logger.warn(mf, f'DF-RCISD for DFHF method {mf} is not available. ' 'Normal RCISD method is called.') 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.df.df_jk import _DFHF mf = mf.remove_soscf() if not mf.istype('UHF'): mf = mf.to_uhf() if isinstance(mf, _DFHF) and mf.with_df: from pyscf import lib lib.logger.warn(mf, f'DF-UCISD for DFHF method {mf} is not available. ' 'Normal UCISD method is called.') 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.df.df_jk import _DFHF mf = mf.remove_soscf() if not mf.istype('GHF'): mf = mf.to_ghf() if isinstance(mf, _DFHF) and mf.with_df: 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 mf.istype('UHF'): raise NotImplementedError elif mf.istype('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 if mf.istype('UHF'): raise RuntimeError('RQCISD cannot be used with UHF method.') elif mf.istype('ROHF'): lib.logger.warn(mf, 'RQCISD method does not support ROHF method. ROHF object ' 'is converted to UHF object and UQCISD method is called.') raise NotImplementedError mf = mf.remove_soscf() if not mf.istype('RHF'): mf = mf.to_rhf() 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__