vibeqc.run_uhf_periodic_multi_k_ewald3d

vibeqc.run_uhf_periodic_multi_k_ewald3d(system, basis, kmesh, options=None, *, omega=0.0, grid_shape=None, origin=None, spacing_bohr=0.3, linear_dep_threshold=1e-07, canonical_orth_normalize_diag_first=True, auto_optimize_truncation=True, progress=None, initial_density_k=None, verbose=None, bz_integration=None, exchange_exxdiv=None)[source]

Multi-k open-shell UHF SCF with EWALD_3D Coulomb.

Mirror of run_rhf_periodic_multi_k_ewald3d() for open-shell systems. Same DIIS / damping / orthogonaliser conventions, but everything runs per-spin: two Pulay-DIIS instances, two diagonalisations per k, two density matrices folded back via inverse Bloch.

Integer occupations follow the molecule’s multiplicity (assumed equal at every k). Positive options.smearing_temperature enables per-spin Fermi-Dirac occupations with fixed n_alpha / n_beta. bz_integration="gilat" instead applies sharp T=0 Gilat-Raubenheimer occupations independently to each spin channel on a full or symmetry-reduced regular mesh.

exchange_exxdiv selects the exact-exchange q -> 0 gauge exactly as on vibeqc.run_rhf_periodic_multi_k_ewald3d(): None (default) takes the corrected Ewald split at every mesh, a single Gamma point included (GitLab #23); 'ewald' does the same and fails closed where the split is unavailable; 'none' takes the molecular-limit kernel of run_uhf_periodic_gamma_ewald3d() and is accepted only at a single Gamma point. A closed-shell singlet therefore reproduces the RHF energy on the same mesh and options (GitLab #399).

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • basis (vibeqc._vibeqc_core.BasisSet)

  • kmesh (vibeqc._vibeqc_core.BlochKMesh)

  • omega (float)

  • grid_shape (Tuple[int, int, int] | int | None)

  • origin (Sequence[float] | None)

  • spacing_bohr (float)

  • linear_dep_threshold (float)

  • canonical_orth_normalize_diag_first (bool)

  • auto_optimize_truncation (bool)

  • progress (bool | ProgressLogger | None)

  • initial_density_k (Sequence | None)

  • verbose (int | None)

  • bz_integration (str | None)

  • exchange_exxdiv (str | None)

Return type:

PeriodicUHFMultiKEwaldResult