pyscfad.scf.uhf.UHF.make_rdm1#

UHF.make_rdm1(mo_coeff=None, mo_occ=None, **kwargs)[source]#

One-particle density matrix in AO representation

Parameters:

  • mo_coeff – tuple of 2D ndarrays Orbital coefficients for alpha and beta spins. Each column is one orbital.

  • mo_occ – tuple of 1D ndarrays Occupancies for alpha and beta spins.

Returns:

A list of 2D ndarrays for alpha and beta spins