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)
