vibeqc.run_pbc_bipole_uhf

vibeqc.run_pbc_bipole_uhf(system, basis, kmesh, options=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_incremental_fock=False, use_ewald_j_split=None, ewald_omega=None, ewald_precision=1e-08, v_ne_grid_options=None, use_multipole_far_field=False, multipole_l_max=2, use_exchange_ewald_split=None, exchange_exxdiv='ewald', use_fock_symmetry=None, use_fock_symmetry_reduce=False, progress=None, verbose=None, init_alpha=None, init_beta=None, dft_plus_u=None)[source]

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

dft_plus_u: optional list of HubbardSite. When set, the Dudarev +U term is added per-spin per-k after the standard BIPOLE Fock build:

  • n_σ^A_l = Σ_k w_k Re[(S(k) P_σ(k) S(k))_{(A,l)}] per spin.

  • V_AO_σ = U_eff (½ − n_σ) (k-independent).

  • Per-k Fock contribution: F_σ(k) += S(k) V_AO_σ S(k).

  • Energy: E_U_total = Σ_σ (U_eff/2)(tr n_σ − tr n_σ²) per spin sum, reported via result.e_dft_plus_u.

Parameters:

  • system (PeriodicSystem)

  • basis (BasisSet)

  • kmesh (BlochKMesh)

  • options (Optional[PeriodicRHFOptions])

  • linear_dep_threshold (float)

  • canonical_orth_normalize_diag_first (bool)

  • level_shift_schedule (Optional[LevelShiftSchedule])

  • use_mom (bool)

  • use_oda (bool)

  • oda_trust_lambda_max (float)

  • use_incremental_fock (bool)

  • use_ewald_j_split (Optional[bool])

  • ewald_omega (Optional[float])

  • ewald_precision (float)

  • v_ne_grid_options (Optional[GridOptions])

  • use_multipole_far_field (bool)

  • multipole_l_max (int)

  • use_exchange_ewald_split (Optional[bool])

  • exchange_exxdiv (str)

  • use_fock_symmetry (Optional[bool])

  • use_fock_symmetry_reduce (bool)

  • progress (Union[bool, ProgressLogger, None])

  • verbose (Optional[int])

  • init_alpha (Optional[Sequence[np.ndarray]])

  • init_beta (Optional[Sequence[np.ndarray]])

  • dft_plus_u (Optional[List['HubbardSite']])

Return type:

PBCBipoleUHFResult