vibeqc.compute_gradient_rks

vibeqc.compute_gradient_rks(mol, basis, result, grid_options=None, options=None, *, dft_plus_u=None, _auto_df_for_fshell=False)[source]

RKS analytic nuclear gradient (Ha/bohr, per atom).

Note: the C++ signature is compute_gradient_rks(mol, basis, result, grid_options, options); keep the positional order or pass by keyword.

dft_plus_u: same convention as compute_gradient().