vibeqc.run_krhf_periodic_gdf

vibeqc.run_krhf_periodic_gdf(system, basis, kmesh=(1, 1, 1), options=None, *, functional=None, aux_basis=None, aux_drop_eta=0.0, linear_dep_threshold=1e-07, gdf_linear_dep_threshold=1e-09, apply_modrho=True, fock_mixing=None, level_shift_warmup_cycles=None, use_compcell=False, compcell_eta=0.2, apply_aft_correction=False, aft_ft_convention='libcint', aft_precision=1e-10, rcut_strategy=None, rcut_precision=1e-08, progress=None, verbose=None)[source]

Run closed-shell periodic HF / KS multi-k SCF via native GDF.

For a single Γ point this delegates to vibeqc.run_rhf_periodic_gamma_gdf() (kept in lock-step with the multi-k path); for any other kmesh it runs the full multi-k loop here.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem) – Periodic system and AO basis.

  • basis (vibeqc._vibeqc_core.BasisSet) – Periodic system and AO basis.

  • kmesh (Sequence[int] | KPoints | vibeqc._vibeqc_core.BlochKMesh) – (n1, n2, n3) Monkhorst-Pack mesh, a KPoints instance, or a BlochKMesh. Defaults to Γ-only.

  • options (vibeqc._vibeqc_core.PeriodicRHFOptions | vibeqc._vibeqc_core.PeriodicKSOptions | None) – PeriodicRHFOptions (HF) or PeriodicKSOptions (KS).

  • functional (str | None) – libxc functional name when running KS; None means HF.

  • aux_basis (str | None) – Auxiliary basis name. Defaults to default_aux_for(basis.name).

  • aux_drop_eta (float) – Auxiliary primitive cull threshold passed to make_aux_basis_set().

  • linear_dep_threshold (float) – Per-k overlap eigenvalue floor for canonical orthogonalisation.

  • gdf_linear_dep_threshold (float) – Auxiliary metric eigenvalue floor for Lpq Cholesky-style fitting (forwarded to build_lpq_bloch_native()).

  • apply_modrho (bool) – Whether the auxiliary basis is renormalised via aux_basis.modrho_renormalise() before fitting (default on; matches the Γ-only driver).

  • fock_mixing (float | None) – Override the resolver-resolved CRYSTAL FMIXING fraction.

  • level_shift_warmup_cycles (int | None) – Override the resolver-resolved level-shift warm-up length.

  • progress (bool | ProgressLogger | None) – Live progress logging passthrough.

  • verbose (int | None) – Live progress logging passthrough.

  • use_compcell (bool)

  • compcell_eta (float)

  • apply_aft_correction (bool)

  • aft_ft_convention (str)

  • aft_precision (float)

  • rcut_strategy (object | None)

  • rcut_precision (float)

Return type:

PeriodicKRHFGDFResult