vibeqc.run_rhf

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

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

Parameters:

  • molecule – The Molecule and BasisSet (Python passes through to C++ unchanged).

  • basis – The Molecule and BasisSet (Python passes through to C++ unchanged).

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

  • 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 (½ δ − n^A_l) on each (atom, l) channel; the Dudarev energy contribution E_U = 2 Σ_A (U_eff/2) (tr n − tr n²) (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