def UAGF2(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 uagf2_slow.UAGF2(mf, nmom, frozen, mo_energy, mo_coeff, mo_occ)
elif getattr(mf, 'with_df', None) is not None:
return dfuagf2.DFUAGF2(mf, frozen, mo_energy, mo_coeff, mo_occ)
else:
return uagf2.UAGF2(mf, frozen, mo_energy, mo_coeff, mo_occ)
def dump_flags(self, verbose=None):
uagf2.UAGF2.dump_flags(self, verbose=verbose)
logger.info(self, 'nmom = %s', repr(self.nmom))
return self
def run_diis(self, se, diis=None):
return se
class _ChemistsERIs(uagf2._ChemistsERIs):
pass
_make_qmo_eris_incore = uagf2._make_qmo_eris_incore
if __name__ == '__main__':
from pyscf import gto, scf, mp
mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', charge=-1, spin=1, verbose=3)
uhf = scf.UHF(mol)
uhf.conv_tol = 1e-11
uhf.run()
agf2 = UAGF2(uhf)
agf2.run()
agf2 = uagf2.UAGF2(uhf)
agf2.run()