vibeqc.run_uhf¶

vibeqc.run_uhf(molecule, basis, options=None, *, dft_plus_u=None, read_from=None, fragments=None, integral_engine=None, coulomb=None, exchange=None, symmetry_reduction=None)[source]¶

Unrestricted Hartree-Fock SCF on an open-shell molecule.

Open-shell counterpart of run_rhf(). The Dudarev +U formula applies natively per-spin – the SCF Fock builder calls the kernel once per spin with that spin’s density matrix and adds the per-spin V_U to the per-spin Fock; result.e_dft_plus_u is the sum of the two per-spin contributions (no factor of 2 needed – the per-spin formula already gives one term per spin).

read_from / options.read_path drive the READ restart guess; the prior alpha/beta densities are projected onto the current basis. fragments= drives the FRAGMO fragment-superposition guess (each fragment’s a/b densities feed the corresponding supersystem spin blocks).

integral_engine, coulomb and exchange select the experimental all-electron molecular engine route described by run_rhf(). symmetry_reduction selects its separately qualified fixed P0 or RI counterpart with independent spin densities and evaluated output state.