vibeqc.run_pbc_bipole_uks

vibeqc.run_pbc_bipole_uks(system, basis, kmesh, options=None, *, functional=None, linear_dep_threshold=1e-07, canonical_orth_normalize_diag_first=True, level_shift_schedule=None, use_mom=False, use_oda=False, oda_trust_lambda_max=1.0, use_ewald_j_split=None, ewald_omega=None, ewald_precision=1e-08, v_ne_grid_options=None, use_multipole_far_field=None, multipole_l_max=2, progress=None, verbose=None, init_alpha=None, init_beta=None)[source]

Multi-k open-shell UKS via the CRYSTAL-gauge BIPOLE scaffold.

Parameters:

  • system (vibeqc._vibeqc_core.PeriodicSystem)

  • basis (vibeqc._vibeqc_core.BasisSet)

  • kmesh (vibeqc._vibeqc_core.BlochKMesh)

  • functional (str | None)

  • linear_dep_threshold (float)

  • canonical_orth_normalize_diag_first (bool)

  • level_shift_schedule (LevelShiftSchedule | None)

  • use_mom (bool)

  • use_oda (bool)

  • oda_trust_lambda_max (float)

  • use_ewald_j_split (bool | None)

  • ewald_omega (float | None)

  • ewald_precision (float)

  • v_ne_grid_options (vibeqc._vibeqc_core.GridOptions | None)

  • use_multipole_far_field (bool | None)

  • multipole_l_max (int)

  • progress (bool | ProgressLogger | None)

  • verbose (int | None)

  • init_alpha (Sequence[ndarray] | None)

  • init_beta (Sequence[ndarray] | None)

Return type:

PBCBipoleUKSResult