def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None): from pyscf.scf import uhf_symm if mol is None: mol = self.mol if mo_coeff is None: mo_coeff = self.mo_coeff if mo_occ is None: mo_occ = self.mo_occ if isinstance(mo_coeff, numpy.ndarray) and mo_coeff.ndim == 2: mo_coeff = (mo_coeff, mo_coeff) if isinstance(mo_occ, numpy.ndarray) and mo_occ.ndim == 1: mo_occ = (numpy.array(mo_occ > 0, dtype=numpy.double), numpy.array(mo_occ == 2, dtype=numpy.double)) return uhf_symm.get_irrep_nelec(mol, mo_coeff, mo_occ)
def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None): from pyscf.scf import uhf_symm if mol is None: mol = self.mol if mo_coeff is None: mo_coeff = (self.mo_coeff,self.mo_coeff) if mo_occ is None: mo_occ = ((self.mo_occ>0), (self.mo_occ==2)) return uhf_symm.get_irrep_nelec(mol, mo_coeff, mo_occ)
def get_irrep_nelec(self, mol=None, mo_coeff=None, mo_occ=None): from pyscf.scf import uhf_symm if mol is None: mol = self.mol if mo_coeff is None: mo_coeff = (self.mo_coeff, self.mo_coeff) if mo_occ is None: mo_occ = ((self.mo_occ > 0), (self.mo_occ == 2)) return uhf_symm.get_irrep_nelec(mol, mo_coeff, mo_occ)