#!/usr/bin/env python
# Copyright 2014-2018 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.mp import mp2
from pyscf.mp import ump2
from pyscf.mp import gmp2
[docs]
class RMP2(mp2.RMP2):
def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
if abs(mf.kpt).max() > 1e-9:
raise NotImplementedError
from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri
warn_pbc2d_eri(mf)
mp2.RMP2.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs]
def ao2mo(self, mo_coeff=None):
ao2mofn = _gen_ao2mofn(self._scf)
eris = mp2._make_eris(self, mo_coeff, ao2mofn, self.verbose)
return eris
[docs]
class UMP2(ump2.UMP2):
def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
if abs(mf.kpt).max() > 1e-9:
raise NotImplementedError
from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri
warn_pbc2d_eri(mf)
ump2.UMP2.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs]
def ao2mo(self, mo_coeff=None):
ao2mofn = _gen_ao2mofn(self._scf)
eris = ump2._make_eris(self, mo_coeff, ao2mofn, self.verbose)
return eris
[docs]
class GMP2(gmp2.GMP2):
def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
from pyscf.pbc.df.df_ao2mo import warn_pbc2d_eri
warn_pbc2d_eri(mf)
gmp2.GMP2.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs]
def ao2mo(self, mo_coeff=None):
with_df = self._scf.with_df
kpt = self._scf.kpt
def ao2mofn(mos):
orbo, orbv, orbo, orbv = mos
nocc = orbo.shape[1]
nvir = orbv.shape[1]
nao = orbo.shape[0]
orboa = orbo[:nao//2]
orbob = orbo[nao//2:]
orbva = orbv[:nao//2]
orbvb = orbv[nao//2:]
orbspin = getattr(orbo, 'orbspin', None)
if orbspin is None:
eri = with_df.ao2mo((orboa,orbva,orboa,orbva), kpt)
eri += with_df.ao2mo((orbob,orbvb,orbob,orbvb), kpt)
eri1 = with_df.ao2mo((orboa,orbva,orbob,orbvb), kpt)
eri += eri1
eri += eri1.transpose(2,3,0,1)
eri = eri.reshape(nocc,nvir,nocc,nvir)
else:
co = orboa + orbob
cv = orbva + orbvb
eri = with_df.ao2mo((co,cv,co,cv), kpt).reshape(nocc,nvir,nocc,nvir)
sym_forbid = (orbspin[:nocc,None] != orbspin[nocc:])
eri[sym_forbid,:,:] = 0
eri[:,:,sym_forbid] = 0
return eri
return gmp2._make_eris_incore(self, mo_coeff, ao2mofn, self.verbose)
def _gen_ao2mofn(mf):
with_df = mf.with_df
kpt = mf.kpt
def ao2mofn(mo_coeff):
return with_df.ao2mo(mo_coeff, kpt, compact=False)
return ao2mofn
from pyscf.pbc import scf
scf.hf.RHF.MP2 = lib.class_as_method(RMP2)
scf.uhf.UHF.MP2 = lib.class_as_method(UMP2)
scf.ghf.GHF.MP2 = lib.class_as_method(GMP2)
scf.rohf.ROHF.MP2 = None