pyscfad.pbc.scf.khf_lite.KSCF.get_grad#

KSCF.get_grad(mo_coeff, mo_occ, fock=None)[source]#

RHF orbital gradients

Parameters:

  • mo_coeff (ArrayLike) – 2D ndarray Obital coefficients

  • mo_occ (ArrayLike) – 1D ndarray Orbital occupancy

  • fock_ao – 2D ndarray Fock matrix in AO representation

  • fock (ArrayLike | None)

Returns:

Gradients in MO representation. It’s a num_occ*num_vir vector.

Return type:

Array