pyscfad.pbc.scf.khf.KSCF.make_rdm1

KSCF.make_rdm1(mo_coeff_kpts=None, mo_occ_kpts=None, **kwargs)

One-particle density matrix in AO representation

Args:

mo_coeff2D ndarray

Orbital coefficients. Each column is one orbital.

mo_occ1D ndarray

Occupancy

Returns:

One-particle density matrix, 2D ndarray