vibeqc.run_rks¶

vibeqc.run_rks(molecule, basis, options=None, *, dft_plus_u=None, read_from=None, fragments=None, grid_level='orca-defgrid3', _allow_double_hybrid_scf=False)[source]¶

Restricted Kohn-Sham SCF on a closed-shell molecule.

Same shape as run_rhf(); options is RKSOptions (carries the XC functional name) and the result type is RKSResult (carries the KS energy decomposition plus the optional e_dft_plus_u field). read_from / options.read_path drive the READ restart guess as in run_rhf(); fragments= drives the FRAGMO fragment-superposition guess (each fragment converged with the same functional).

grid_level selects the DFT integration grid when options is None. See run_job() for the accepted values. This low-level wrapper uses a supplied options object as given, grid included; the entry points that take a grid_level (run_job(), the ASE calculator, the geometry-optimization provider) apply it to any options whose grid is untouched, so passing RKSOptions() to them does not select the legacy grid (GitLab #663).