# 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.
'''
Moller-Plesset perturbation theory
'''
from pyscf import scf
from pyscf.mp import mp2
from pyscf.mp import dfmp2
from pyscf.mp import ump2
from pyscf.mp import dfump2
from pyscf.mp import gmp2
from pyscf.mp import dfgmp2
[docs]
def MP2(mf, frozen=None, mo_coeff=None, mo_occ=None):
if mf.istype('UHF'):
return UMP2(mf, frozen, mo_coeff, mo_occ)
elif mf.istype('GHF'):
return GMP2(mf, frozen, mo_coeff, mo_occ)
else:
return RMP2(mf, frozen, mo_coeff, mo_occ)
MP2.__doc__ = mp2.MP2.__doc__
[docs]
def RMP2(mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf import lib
if mf.istype('UHF'):
raise RuntimeError('RMP2 cannot be used with UHF method.')
elif mf.istype('ROHF'):
lib.logger.warn(mf, 'RMP2 method does not support ROHF method. ROHF object '
'is converted to UHF object and UMP2 method is called.')
return UMP2(mf, frozen, mo_coeff, mo_occ)
mf = mf.remove_soscf()
if not mf.istype('RHF'):
mf = mf.to_rhf()
if getattr(mf, 'with_df', None):
return dfmp2.DFMP2(mf, frozen, mo_coeff, mo_occ)
else:
return mp2.RMP2(mf, frozen, mo_coeff, mo_occ)
RMP2.__doc__ = mp2.RMP2.__doc__
[docs]
def UMP2(mf, frozen=None, mo_coeff=None, mo_occ=None):
mf = mf.remove_soscf()
if not mf.istype('UHF'):
mf = mf.to_uhf()
if getattr(mf, 'with_df', None):
#raise NotImplementedError('DF-UMP2')
return ump2.UMP2(mf, frozen, mo_coeff, mo_occ)
else:
return ump2.UMP2(mf, frozen, mo_coeff, mo_occ)
UMP2.__doc__ = ump2.UMP2.__doc__
[docs]
def GMP2(mf, frozen=None, mo_coeff=None, mo_occ=None):
mf = mf.remove_soscf()
if not mf.istype('GHF'):
mf = mf.to_ghf()
if getattr(mf, 'with_df', None):
return dfgmp2.DFGMP2(mf, frozen, mo_coeff, mo_occ)
else:
return gmp2.GMP2(mf, frozen, mo_coeff, mo_occ)
GMP2.__doc__ = gmp2.GMP2.__doc__
