vibeqc.get_hf_orbital_provider

vibeqc.get_hf_orbital_provider(molecule, basis, *, method='rhf')

Run vibe-qc’s RHF and return the MO coefficient matrix.

This is a convenience function — the solver layer does not require HF orbitals. Any source of orthonormal orbitals works.

Parameters:

• molecule (Molecule)

• basis (BasisSet)

• method (str) – "rhf" (default) or "uhf".

Returns:

mo_coeffs – Columns are canonical HF molecular orbitals.

Return type:

(n_ao, n_ao) ndarray