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)