pyscfad.pbc.scf.khf_lite.KSCF.make_rdm1#

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

One-particle density matrix in AO representation

Parameters:

  • mo_coeff (ArrayLike | None) – 2D ndarray Orbital coefficients. Each column is one orbital.

  • mo_occ (ArrayLike | None) – 1D ndarray Occupancy

Returns:

One-particle density matrix, 2D ndarray

Return type:

Array