pyscfad.scf.uhf.UHF.make_rdm1

UHF.make_rdm1(mo_coeff=None, mo_occ=None, **kwargs)

One-particle density matrix in AO representation

Args:

mo_coefftuple of 2D ndarrays

Orbital coefficients for alpha and beta spins. Each column is one orbital.

mo_occtuple of 1D ndarrays

Occupancies for alpha and beta spins.

Returns:

A list of 2D ndarrays for alpha and beta spins