pyscfad.pbc.scf.khf.KSCF.get_grad#

KSCF.get_grad(**kwargs)[source]#

RHF orbital gradients

Parameters:

  • mo_coeff – 2D ndarray Obital coefficients

  • mo_occ – 1D ndarray Orbital occupancy

  • fock_ao – 2D ndarray Fock matrix in AO representation

Returns:

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