def format_aux_basis(mol, auxbasis='weigend+etb'):
'''Generate a fake Mole object which uses the density fitting auxbasis as
the basis sets
'''
pmol = copy.copy(mol) # just need shallow copy
if auxbasis == 'weigend+etb':
pmol._basis = pmol.format_basis(addons.aug_etb_for_dfbasis(mol))
elif isinstance(auxbasis, str):
uniq_atoms = set([a[0] for a in mol._atom])
pmol._basis = pmol.format_basis(
dict([(a, auxbasis) for a in uniq_atoms]))
else:
pmol._basis = pmol.format_basis(auxbasis)
pmol._atm, pmol._bas, pmol._env = \
pmol.make_env(mol._atom, pmol._basis, mol._env[:gto.PTR_ENV_START])
pmol._built = True
logger.debug(mol, 'aux basis %s, num shells = %d, num cGTO = %d', auxbasis,
pmol.nbas, pmol.nao_nr())
return pmol
def format_aux_basis(mol, auxbasis='weigend+etb'):
'''Generate a fake Mole object which uses the density fitting auxbasis as
the basis sets
'''
pmol = copy.copy(mol) # just need shallow copy
if auxbasis == 'weigend+etb':
pmol._basis = pmol.format_basis(addons.aug_etb_for_dfbasis(mol))
elif isinstance(auxbasis, str):
uniq_atoms = set([a[0] for a in mol._atom])
pmol._basis = pmol.format_basis(dict([(a, auxbasis)
for a in uniq_atoms]))
else:
pmol._basis = pmol.format_basis(auxbasis)
pmol._atm, pmol._bas, pmol._env = \
pmol.make_env(mol._atom, pmol._basis, mol._env[:gto.PTR_ENV_START])
pmol._built = True
logger.debug(mol, 'aux basis %s, num shells = %d, num cGTOs = %d',
auxbasis, pmol.nbas, pmol.nao_nr())
return pmol
def mix_density_fit(self, auxbasis=None, with_df=None):
from pyscf.df.addons import aug_etb_for_dfbasis
from pyscf.pbc.df import mdf_jk
if auxbasis is None:
auxbasis = aug_etb_for_dfbasis(self.cell, beta=1.8, start_at=0)
return mdf_jk.density_fit(self, auxbasis, with_df)