pyscfad.scf.rohf.ROHF.make_rdm1#

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

One-particle density matrix in AO representation

Parameters:

  • mo_coeff – 2D ndarray Orbital coefficients. Each column is one orbital.

  • mo_occ – 1D ndarray Occupancy

Returns:

One-particle density matrix, 2D ndarray