vibeqc.compute_gradient_uks¶

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

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

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

dft_plus_u: same convention as compute_gradient_uhf().

allow_incomplete: same contract as compute_gradient_rks() (GitLab #571): a range-separated or VV10-paired result.functional raises NotImplementedError unless the caller opts in to the partial analytic gradient.