vibeqc.run_uks_periodic_gamma_ewald3d

vibeqc.run_uks_periodic_gamma_ewald3d(system, basis, 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, verbose=None)[source]

Γ-point open-shell periodic Kohn-Sham SCF with Ewald-3D Coulomb.

Parameters mirror run_rks_periodic_gamma_ewald3d(). Multiplicity is read from system.multiplicity; the driver handles closed-shell (mult=1, special case where α=β occupation) and open-shell systems uniformly.

Return type:

PeriodicUKSEwaldResult.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • basis (vibeqc._vibeqc_core.BasisSet)

  • options (vibeqc._vibeqc_core.PeriodicKSOptions | None)

  • 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)

  • verbose (int | None)