vibeqc.run_rhf_periodic_gamma_ewald2d

vibeqc.run_rhf_periodic_gamma_ewald2d(system, basis, options=None, *, alpha=None, omega=None, grid_shape=None, origin=None, spacing_bohr=0.3, linear_dep_threshold=1e-07, canonical_orth_normalize_diag_first=True, progress=None, verbose=None)[source]

Gamma-point closed-shell periodic RHF with rigorous 2D slab Ewald.

This is the SLAB_EWALD_2D analogue of run_rhf_periodic_gamma_ewald3d(): one-electron V_ne, nuclear repulsion, and Hartree J all use the same Parry/de Leeuw 2D-Ewald split parameter. Exchange remains the full-range Gamma molecular-limit real-space build. Slab analytic gradients remain a separate workstream.

alpha controls the slab Ewald split. For compatibility with the dispatcher, a positive omega is accepted as an alias for alpha. FFT grid arguments are accepted but unused; the slab J is analytic-FT and z-profile based rather than FFT-Poisson based.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • basis (vibeqc._vibeqc_core.BasisSet)

  • options (vibeqc._vibeqc_core.PeriodicRHFOptions | None)

  • alpha (float | None)

  • omega (float | None)

  • 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)

  • progress (bool | ProgressLogger | None)

  • verbose (int | None)

Return type:

PeriodicRHFEwaldResult