vibeqc.run_krks_periodic_gdf

vibeqc.run_krks_periodic_gdf(system, basis, kmesh=(1, 1, 1), options=None, *, functional=None, aux_basis=None, aux_drop_eta=0.0, gdf_linear_dep_threshold=1e-09, apply_modrho=True, fock_mixing=None, level_shift_warmup_cycles=None, linear_dep_threshold=1e-07, use_compcell=False, compcell_eta=1.0, apply_aft_correction=True, aft_ft_convention='libint', aft_precision=1e-10, rcut_strategy='pyscf_auto', rcut_precision=1e-08, gdf_method='rsgdf', rsgdf_ke_cutoff=200.0, mdf_ke_cutoff=40.0, check_energy_sanity=True, progress=None, verbose=None)[source]

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

Thin wrapper around run_krhf_periodic_gdf() that asserts a functional has been provided. Functional dispatch and exact- exchange mixing happen inside the shared SCF loop.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • basis (vibeqc._vibeqc_core.BasisSet)

  • kmesh (Sequence[int] | KPoints | vibeqc._vibeqc_core.BlochKMesh)

  • options (vibeqc._vibeqc_core.PeriodicKSOptions | None)

  • functional (str | None)

  • aux_basis (str | None)

  • aux_drop_eta (float)

  • gdf_linear_dep_threshold (float)

  • apply_modrho (bool)

  • fock_mixing (float | None)

  • level_shift_warmup_cycles (int | None)

  • linear_dep_threshold (float)

  • use_compcell (bool)

  • compcell_eta (float)

  • apply_aft_correction (bool)

  • aft_ft_convention (str)

  • aft_precision (float)

  • rcut_strategy (object | None)

  • rcut_precision (float)

  • gdf_method (str)

  • rsgdf_ke_cutoff (float)

  • mdf_ke_cutoff (float)

  • check_energy_sanity (bool)

  • progress (bool | ProgressLogger | None)

  • verbose (int | None)

Return type:

PeriodicKRKSGDFResult