pyscfad.pbc.scf.khf.KSCF.get_grad# KSCF.get_grad(**kwargs)[source]# RHF orbital gradients Args: mo_coeff2D ndarrayObital coefficients mo_occ1D ndarrayOrbital occupancy fock_ao2D ndarrayFock matrix in AO representation Returns:Gradients in MO representation. It’s a num_occ*num_vir vector.
