vibeqc.run_rks¶

vibeqc.run_rks(molecule, basis, options=None, *, dft_plus_u=None, read_from=None, fragments=None)[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).