def build(self, mol=None): if mol is None: mol = self.mol if mol.symmetry: for irname in self.irrep_nelec: if irname not in self.mol.irrep_name: logger.warn(self, 'No irrep %s', irname) hf_symm.check_irrep_nelec(mol, self.irrep_nelec, self.nelec) return uhf.UHF.build(self, mol)
def build(self, mol=None): if mol is None: mol = self.mol if mol.symmetry: if self.nelec is None: nelec = self.mol.nelec else: nelec = self.nelec hf_symm.check_irrep_nelec(mol, self.irrep_nelec, nelec) return uhf.UHF.build(self, mol)
def dump_flags(self): uhf.UHF.dump_flags(self) hf_symm.check_irrep_nelec(self.mol, self.irrep_nelec, self.nelec)