def RAGF2(mf,
nmom=(None, 0),
frozen=None,
mo_energy=None,
mo_coeff=None,
mo_occ=None):
if nmom != (None, 0): # redundant
if nmom[1] == 0 and nmom[0] != 0:
nmom = (None, 0)
if nmom != (None, 0) and getattr(mf, 'with_df', None) is not None:
raise RuntimeError('AGF2 with custom moment orders does not '
'density fitting.')
elif nmom != (None, 0):
lib.logger.warn(
mf, 'AGF2 called with custom moment orders - '
'falling back on _slow implementations.')
return ragf2_slow.RAGF2(mf, nmom, frozen, mo_energy, mo_coeff, mo_occ)
elif getattr(mf, 'with_df', None) is not None:
return dfragf2.DFRAGF2(mf, frozen, mo_energy, mo_coeff, mo_occ)
else:
return ragf2.RAGF2(mf, frozen, mo_energy, mo_coeff, mo_occ)
def density_fit(self, auxbasis=None, with_df=None):
from pyscf.agf2 import dfragf2
myagf2 = dfragf2.DFRAGF2(self._scf)
myagf2.__dict__.update(self.__dict__)
if with_df is not None:
myagf2.with_df = with_df
if auxbasis is not None and myagf2.with_df.auxbasis != auxbasis:
import copy
myagf2.with_df = copy.copy(myagf2.with_df)
myagf2.with_df.auxbasis = auxbasis
return myagf2