vibeqc.run_rks_periodic_gamma_ewald3d¶

vibeqc.run_rks_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 closed-shell periodic Kohn-Sham SCF with Ewald-3D Coulomb.

Hartree J uses the ω-invariant composed split from build_j_ewald_3d(). V_xc is built on the periodic Becke grid via build_xc_periodic(). For hybrid functionals (α = func.hf_exchange_fraction() > 0) a fraction of HF exchange is added via build_jk_gamma_molecular_limit() at ω = 0 — same K-build convention as the RHF Ewald driver.

Parameters:

system (vibeqc._vibeqc_core.PeriodicSystem) – PeriodicSystem with a full-rank 3D lattice matrix.
basis (vibeqc._vibeqc_core.BasisSet) – AO basis for the unit cell.
options (vibeqc._vibeqc_core.PeriodicKSOptions | None) – Optional PeriodicKSOptions. Defaults: PBE functional, default DIIS, no level shift. The use_periodic_becke flag selects between the periodic Becke partition (default since v0.9.x; required for tight cells, reduces to the molecular partition in the molecular-limit regime) and the legacy molecular partition (silently wrong on tight cells; set False only to reproduce v0.8.x numerics).
omega (float) – Ewald splitting parameter; result is ω-independent at convergence to ~µHa across ω ∈ [0.3, 2.0].
grid_shape (Tuple[int, int, int] | int | None) – FFT-Poisson grid controls forwarded to build_j_ewald_3d().
origin (Sequence[float] | None) – FFT-Poisson grid controls forwarded to build_j_ewald_3d().
spacing_bohr (float) – FFT-Poisson grid controls forwarded to build_j_ewald_3d().
linear_dep_threshold (float) – Overlap-eigenvalue cutoff for canonical orthogonalisation.
canonical_orth_normalize_diag_first (bool)
auto_optimize_truncation (bool)
progress (bool | ProgressLogger | None)
verbose (int | None)

Return type:

PeriodicRKSEwaldResult.