pyscfad.scf.rohf.ROHF.get_occ

ROHF.get_occ(mo_energy=None, mo_coeff=None)

Label the occupancies for each orbital.

Examples:

>>> mol = gto.M(atom='H 0 0 0; O 0 0 1.1', spin=1)
>>> mf = scf.hf.SCF(mol)
>>> energy = numpy.array([-10., -1., 1, -2., 0, -3])
>>> mf.get_occ(energy)
array([2, 2, 0, 2, 1, 2])