pyscfad.scf.rohf.ROHF.get_grad#

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

RHF orbital gradients

Args:

mo_coeff2D ndarray: Obital coefficients
mo_occ1D ndarray: Orbital occupancy
fock_ao2D ndarray: Fock matrix in AO representation

Returns:

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