vibeqc.run_rhf

vibeqc.run_rhf(molecule, basis, options=None, *, dft_plus_u=None, read_from=None, fragments=None)[source]

Restricted Hartree-Fock SCF on a closed-shell molecule.

Parameters:

  • molecule – The Molecule and a BasisSet or bundled basis name.

  • basis – The Molecule and a BasisSet or bundled basis name.

  • options – Optional RHFOptions. A fresh one is constructed if not given.

  • read_from – Prior SCF result to restart from when options.initial_guess == InitialGuess.READ. Alternatively set options.read_path to a .qvf / .molden file. The prior density is projected onto the current basis (identity when basis and geometry already match). Ignored unless the guess is READ.

  • fragments – Fragment partition for the FRAGMO guess (options.initial_guess == InitialGuess.FRAGMO): a list of vibeqc.guess_fragmo.Fragment specs, or plain atom-index sequences (e.g. [[0, 1, 2], [3, 4, 5]], each a neutral closed-shell fragment). Each fragment is converged on its own and the densities are assembled block-diagonally into the supersystem guess. Ignored unless the guess is FRAGMO.

  • dft_plus_u – Optional iterable of HubbardSite objects (eV-input user dataclass from vibeqc.dft_plus_u). When non-empty, the SCF Fock builder adds the Dudarev rotationally-invariant per-spin potential V_U^A = U_eff (1/2 d - n^A_l) on each (atom, l) channel; the Dudarev energy contribution E_U = 2 S_A (U_eff/2) (tr n - tr n^2) (closed-shell, summed over both spins) appears as result.e_dft_plus_u and is included in result.energy.

Returns:

Same shape as the C++ binding, with the additional e_dft_plus_u field populated when +U was active.

Return type:

RHFResult