def init_guess_by_huckel(self, mol=None):
if mol is None: mol = self.mol
logger.info(
self,
'Initial guess from on-the-fly Huckel, doi:10.1021/acs.jctc.8b01089.'
)
return _from_rhf_init_dm(hf.init_guess_by_huckel(mol))
def init_guess_by_huckel(self, mol=None):
if mol is None: mol = self.mol
logger.info(
self,
'Initial guess from on-the-fly Huckel, doi:10.1021/acs.jctc.8b01089.'
)
mo_energy, mo_coeff = hf.init_guess_by_huckel(mol)
mo_occ = hf.get_occ(self, mo_energy, mo_coeff)
dm = hf.make_rdm1(mo_coeff, mo_occ)
return _from_rhf_init_dm(dm)
def init_guess_by_huckel(mol):
'''Initial guess from on-the-fly Huckel, doi:10.1021/acs.jctc.8b01089.'''
dm = hf.init_guess_by_huckel(mol)
return _proj_dmll(mol, dm, mol)
