vibeqc.run_uhf_periodic_gamma_ewald3d

vibeqc.run_uhf_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 UHF SCF with the EWALD_3D Coulomb dispatch.

Same interface as run_rhf_periodic_gamma_ewald3d() but with α/β occupations driven by the molecule’s multiplicity. Reuses the RHF driver’s _canonical_orthogonalizer and the shared PeriodicSCFAccelerator from periodic_scf_accelerators; the Ewald J / real-space K builds are identical to the closed-shell path.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem) – See run_rhf_periodic_gamma_ewald3d(). options is a PeriodicRHFOptions (UHF-specific options haven’t diverged from RHF in vibe-qc’s Python drivers — same DIIS, damping, level shift, etc.).

  • basis (vibeqc._vibeqc_core.BasisSet) – See run_rhf_periodic_gamma_ewald3d(). options is a PeriodicRHFOptions (UHF-specific options haven’t diverged from RHF in vibe-qc’s Python drivers — same DIIS, damping, level shift, etc.).

  • options (vibeqc._vibeqc_core.PeriodicRHFOptions | None) – See run_rhf_periodic_gamma_ewald3d(). options is a PeriodicRHFOptions (UHF-specific options haven’t diverged from RHF in vibe-qc’s Python drivers — same DIIS, damping, level shift, etc.).

  • omega (float) – Ewald + numeric controls. See the RHF driver.

  • grid_shape (Tuple[int, int, int] | int | None) – Ewald + numeric controls. See the RHF driver.

  • origin (Sequence[float] | None) – Ewald + numeric controls. See the RHF driver.

  • spacing_bohr (float) – Ewald + numeric controls. See the RHF driver.

  • linear_dep_threshold (float) – Ewald + numeric controls. See the RHF driver.

  • canonical_orth_normalize_diag_first (bool)

  • auto_optimize_truncation (bool)

  • progress (bool | ProgressLogger | None)

  • verbose (int | None)

Return type:

PeriodicUHFEwaldResult