Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z _ __init__() (vibeqc.AICCM2026DevBBackend method) (vibeqc.AICCM2026DevBDiagnostics method) (vibeqc.AICCM2026DevBDLPNOCCSDResult method) (vibeqc.AICCM2026DevBDLPNOMP2Result method) (vibeqc.AICCM2026DevBFiniteTorusConvention method) (vibeqc.AICCM2026DevBLocalCorrelationSpace method) (vibeqc.AICCM2026DevBLocalizationMethod method) (vibeqc.AICCM2026DevBLocalizationResult method) (vibeqc.AICCM2026DevBMP2Result method) (vibeqc.AICCM2026DevBSymmetryPlan method) (vibeqc.AtomicRadialGrid method) (vibeqc.BandStructure method) (vibeqc.CC3Iteration method) (vibeqc.CC3Options method) (vibeqc.CC3Result method) (vibeqc.CCSDOptions method) (vibeqc.CISDOptions method) (vibeqc.CISDResult method) (vibeqc.CPCMResult method) (vibeqc.CPHFOptions method) (vibeqc.CubeGrid method) (vibeqc.D4Result method) (vibeqc.DensityOfStates method) (vibeqc.DipoleMoment method) (vibeqc.DMRGOptions method) (vibeqc.DoubleHybridResult method) (vibeqc.GCPResult method) (vibeqc.Hamiltonian method) (vibeqc.HessianFDOptions method) (vibeqc.HessianResult method) (vibeqc.HirshfeldResult method) (vibeqc.KPath method) (vibeqc.MemoryEstimate method) (vibeqc.MolecularOptimizeResult method) (vibeqc.NEBResult method) (vibeqc.OptimizeResult method) (vibeqc.PBCBipoleRHFResult method) (vibeqc.PBCBipoleRKSResult method) (vibeqc.PBCBipoleUHFResult method) (vibeqc.PBCBipoleUKSResult method) (vibeqc.PBCGDFResult method) (vibeqc.PerfScope method) (vibeqc.PerfTracker method) (vibeqc.PeriodicDispersionResult method) (vibeqc.PeriodicKRHFGDFResult method) (vibeqc.PeriodicKRKSGDFResult method) (vibeqc.PeriodicRHFEwaldResult method) (vibeqc.PeriodicRHFGDFResult method) (vibeqc.PeriodicRHFMultiKEwaldResult method) (vibeqc.PeriodicRKSEwaldResult method) (vibeqc.PeriodicRKSMultiKEwaldResult method) (vibeqc.PeriodicUHFEwaldResult method) (vibeqc.PeriodicUHFMultiKEwaldResult method) (vibeqc.PeriodicUKSEwaldResult method) (vibeqc.PeriodicUKSMultiKEwaldResult method) (vibeqc.ProgressLogger method) (vibeqc.ScanResult method) (vibeqc.SelectedCIOptions method) (vibeqc.ShortRangeCorrection method) (vibeqc.SmearingOptions method) (vibeqc.SolventResult method) (vibeqc.SolverResult method) (vibeqc.StructuredLog method) (vibeqc.SymmetrisedOrbitIntegralResult method) (vibeqc.SymmetriseReport method) (vibeqc.SymmetriseResult method) (vibeqc.ThermoResult method) (vibeqc.TranscorrelatedOptions method) (vibeqc.V2RDMOptions method) (vibeqc.WB97XDResult method) A acceleration_applied (vibeqc.AICCM2026DevBSymmetryPlan attribute) active_space() (vibeqc.Hamiltonian method) active_structured_log() (in module vibeqc) active_tracker() (in module vibeqc) add_scf_iter() (vibeqc.PerfTracker method) add_scope() (vibeqc.PerfTracker method) ADIIS (in module vibeqc) aiccm2026dev_b_band_structure() (in module vibeqc) aiccm2026dev_b_mayer_bond_orders() (in module vibeqc) AICCM2026DevBBackend (class in vibeqc) AICCM2026DevBDiagnostics (class in vibeqc) AICCM2026DevBDLPNOCCSDResult (class in vibeqc) AICCM2026DevBDLPNOMP2Result (class in vibeqc) AICCM2026DevBFiniteTorusConvention (class in vibeqc) AICCM2026DevBLocalCorrelationSpace (class in vibeqc) AICCM2026DevBLocalizationMethod (class in vibeqc) AICCM2026DevBLocalizationResult (class in vibeqc) AICCM2026DevBMP2Result (class in vibeqc) AICCM2026DevBSymmetryPlan (class in vibeqc) aliasing_detected (vibeqc.AICCM2026DevBLocalizationResult attribute) aliasing_fraction (vibeqc.AICCM2026DevBLocalizationResult attribute) alpha (vibeqc.basis_crystal.CrystalECPTerm attribute) amplitudes (vibeqc.CC3Result attribute) ams (vibeqc.basis_crystal.LibecpintInlineArrays attribute) analyze_symmetry (in module vibeqc) angular_xyz (vibeqc.AtomicRadialGrid attribute), [1] ao_acceleration_status (vibeqc.AICCM2026DevBSymmetryPlan attribute) apply_aft_correction (vibeqc.PBCGDFResult attribute) Atom (in module vibeqc) atomic_masses_amu (vibeqc.HessianFDOptions attribute) atomic_populations (vibeqc.AICCM2026DevBLocalizationResult attribute) AtomicRadialGrid (class in vibeqc) attach_symmetry (in module vibeqc) auto_ecp_centers() (in module vibeqc) aux_basis_fingerprint (vibeqc.PBCGDFResult attribute) aux_basis_name (vibeqc.AICCM2026DevBMP2Result attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) available_memory_bytes() (in module vibeqc) B backend (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicDispersionResult attribute), [1] (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) band_gap_hartree (vibeqc.AICCM2026DevBLocalizationResult attribute) band_structure() (in module vibeqc) band_structure_figure() (in module vibeqc.plot) band_structure_hcore() (in module vibeqc) BandDiag (in module vibeqc) bands_dos_figure() (in module vibeqc.plot) BandStructure (class in vibeqc) banner() (in module vibeqc) (vibeqc.ProgressLogger method) basin_warning (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) basis (vibeqc.NEBResult attribute) (vibeqc.SymmetrisedOrbitIntegralResult attribute) basis_name (vibeqc.GCPResult attribute), [1] BasisSet (in module vibeqc) bloch_sum (in module vibeqc) BlochKMesh (in module vibeqc) bond_dim (vibeqc.DMRGOptions attribute) (vibeqc.SolverResult attribute) bond_dim_schedule (vibeqc.DMRGOptions attribute) boundary_model (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) brent_minimize_1d() (in module vibeqc.molecular_optimize) build() (vibeqc.AtomicRadialGrid class method) build_aiccm2026dev_b_symmetry_plan() (in module vibeqc) build_fock_2e_real_space (in module vibeqc) build_grid (in module vibeqc) build_hamiltonian_matrix_unrestricted() (in module vibeqc.solvers) build_hamiltonian_mo() (in module vibeqc) build_jk_gamma_molecular_limit (in module vibeqc) build_pair_natural_orbitals() (in module vibeqc) build_periodic_ecp_data() (in module vibeqc.basis_crystal) build_transcorrelated_hamiltonian() (in module vibeqc) build_xc_periodic (in module vibeqc) bvk_madelung_supercell_lattice_bohr (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) bvk_madelung_supercell_repetitions (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) by_category (vibeqc.MemoryEstimate attribute) C canonical_virtual_rank (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) canonical_wannier_coefficients (vibeqc.AICCM2026DevBLocalizationResult attribute) cartesian_points() (vibeqc.AtomicRadialGrid method) cavity (vibeqc.SolventResult attribute) cc3() (in module vibeqc) cc3_trace (vibeqc.CC3Result attribute) CC3Iteration (class in vibeqc) CC3Options (class in vibeqc) CC3Result (class in vibeqc) ccm_approach (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) ccm_construction (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) CCSDIteration (in module vibeqc) CCSDOptions (class in vibeqc) CCSDResult (in module vibeqc) cderi_imaginary_residual (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) cderi_symmetry_residual (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) center_of_mass() (in module vibeqc) centers_bohr (vibeqc.AICCM2026DevBLocalizationResult attribute) centers_fractional (vibeqc.AICCM2026DevBLocalizationResult attribute) centre_bohr (vibeqc.AtomicRadialGrid attribute), [1] channels (vibeqc.BandStructure attribute) character_mesh_shape (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) charges (vibeqc.HirshfeldResult attribute), [1] check_memory() (in module vibeqc) chemical_core_orbital_count() (in module vibeqc) ci_coeffs (vibeqc.CISDResult attribute), [1] (vibeqc.SolverResult attribute) ci_coeffs_all (vibeqc.CISDResult attribute), [1] ci_labels (vibeqc.SolverResult attribute) cisd() (in module vibeqc) CISDOptions (class in vibeqc) CISDResult (class in vibeqc) citation (vibeqc.ShortRangeCorrection attribute), [1] citation_numerics (vibeqc.KPath attribute) classify_failure() (in module vibeqc) close() (vibeqc.StructuredLog method) coefficient (vibeqc.basis_crystal.CrystalECPTerm attribute) coefficients (vibeqc.AICCM2026DevBLocalizationResult attribute) (vibeqc.basis_crystal.CrystalShell attribute) (vibeqc.basis_crystal.LibecpintInlineArrays attribute) coefficients_p (vibeqc.basis_crystal.CrystalShell attribute) combined_weights() (vibeqc.AtomicRadialGrid method) compcell_eta (vibeqc.PBCGDFResult attribute) complete_space_correction_per_cell (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) components_debye() (vibeqc.DipoleMoment method) compute_chg_dispersion (in module vibeqc) compute_d3bj() (in module vibeqc) compute_d4() (in module vibeqc) compute_dipole (in module vibeqc) compute_ecp_matrix() (in module vibeqc) compute_eri (in module vibeqc) compute_gcp() (in module vibeqc) compute_gradient() (in module vibeqc) compute_gradient_periodic_rhf_gamma() (in module vibeqc) compute_gradient_periodic_rks_gamma() (in module vibeqc) compute_gradient_rks() (in module vibeqc) compute_gradient_uhf() (in module vibeqc) compute_gradient_uks() (in module vibeqc) compute_kinetic (in module vibeqc) compute_kinetic_lattice (in module vibeqc) compute_kinetic_lattice_symmetrised_with_orbits() (in module vibeqc) compute_nuclear (in module vibeqc) compute_nuclear_erfc_lattice (in module vibeqc) compute_nuclear_lattice (in module vibeqc) compute_nuclear_lattice_symmetrised_with_orbits() (in module vibeqc) compute_overlap (in module vibeqc) compute_overlap_lattice (in module vibeqc) compute_overlap_lattice_symmetrised_with_orbits() (in module vibeqc) compute_stress_tensor() (in module vibeqc) constraint_residual (vibeqc.SolverResult attribute) constraints (vibeqc.V2RDMOptions attribute) conv_tol_dual (vibeqc.V2RDMOptions attribute) conv_tol_energy (vibeqc.CC3Options attribute) (vibeqc.SelectedCIOptions attribute) conv_tol_primal (vibeqc.V2RDMOptions attribute) conv_tol_residual (vibeqc.CC3Options attribute) converged (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.CISDResult attribute), [1] (vibeqc.NEBResult attribute), [1] (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) (vibeqc.SolventResult attribute) (vibeqc.SolverResult attribute) converged() (vibeqc.ProgressLogger method) converged_flags (vibeqc.ScanResult attribute) coordinate (vibeqc.ScanResult attribute) coulomb_gauge (vibeqc.AICCM2026DevBDiagnostics attribute) coulomb_kernel (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) CoulombMethod (in module vibeqc) cpcm (vibeqc.SolventResult attribute) CPCMResult (class in vibeqc) CPHFOptions (class in vibeqc) crash_dump_context() (in module vibeqc) Crystal (in module vibeqc) crystal_ecp_to_libecpint_arrays() (in module vibeqc.basis_crystal) CrystalAtomBasis (class in vibeqc.basis_crystal) CrystalECP (class in vibeqc.basis_crystal) CrystalECPTerm (class in vibeqc.basis_crystal) CrystalShell (class in vibeqc.basis_crystal) CubeGrid (class in vibeqc) cv_rot (vibeqc.ThermoResult attribute) cv_total (vibeqc.ThermoResult attribute) cv_trans (vibeqc.ThermoResult attribute) cv_vib (vibeqc.ThermoResult attribute) cyclic_gamma_mesh() (in module vibeqc) D D4Result (class in vibeqc) damping (vibeqc.AICCM2026DevBDiagnostics attribute) davidson_conv_tol (vibeqc.SelectedCIOptions attribute), [1] davidson_max_iter (vibeqc.SelectedCIOptions attribute), [1] davidson_threshold (vibeqc.SelectedCIOptions attribute), [1] debug() (vibeqc.ProgressLogger method) default_alpha_for_element() (in module vibeqc) delta_energy (vibeqc.CC3Iteration attribute) density (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) density_alpha (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) density_beta (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) density_idempotency_error (vibeqc.AICCM2026DevBDiagnostics attribute) density_invariance_error (vibeqc.AICCM2026DevBLocalizationResult attribute) density_of_states() (in module vibeqc) density_of_states_hcore() (in module vibeqc) DensityOfStates (class in vibeqc) derive_aiccm2026dev_b_scf_properties() (in module vibeqc) description (vibeqc.Hamiltonian attribute), [1] detect_spacegroup() (in module vibeqc) determinants (vibeqc.CISDResult attribute), [1] diagonal_matrix_element_unrestricted() (in module vibeqc.solvers) diagonalize_bloch (in module vibeqc) diis_start_iter (vibeqc.AICCM2026DevBDiagnostics attribute) diis_subspace (vibeqc.CC3Iteration attribute) diis_subspace_size (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.CC3Options attribute) dipole_derivatives (vibeqc.HessianResult attribute) dipole_moment() (in module vibeqc) dipole_origin (vibeqc.HessianResult attribute) DipoleIntegrals (in module vibeqc) DipoleMoment (class in vibeqc) direct_lattice_cells (in module vibeqc) dispersion (vibeqc.DoubleHybridResult attribute), [1] (vibeqc.WB97XDResult attribute), [1] DispersionResult (in module vibeqc) distances (vibeqc.KPath attribute) DMRGOptions (class in vibeqc) do_pt2_correction (vibeqc.SelectedCIOptions attribute), [1] dominant_configurations() (vibeqc.CISDResult method) dos (vibeqc.DensityOfStates attribute) dos_figure() (in module vibeqc.plot) DoubleHybridResult (class in vibeqc) dump_on_failure() (in module vibeqc) dynamic_damping (vibeqc.AICCM2026DevBDiagnostics attribute) E e_corr (vibeqc.CC3Result property) (vibeqc.CISDResult attribute), [1] e_corr_os_per_cell (vibeqc.AICCM2026DevBMP2Result attribute) e_corr_per_cell (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) e_corr_ss_per_cell (vibeqc.AICCM2026DevBMP2Result attribute) e_correlation (vibeqc.CC3Result attribute) e_coulomb (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) e_dft_plus_u (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) e_electronic (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) e_ext_el_spheropole (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) e_exxdiv (vibeqc.PBCGDFResult attribute) e_fermi (vibeqc.BandStructure attribute) (vibeqc.DensityOfStates attribute) e_gas (vibeqc.SolventResult attribute) e_hf_exchange (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) e_hf_per_cell (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) e_nuclear (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) e_ref (vibeqc.CISDResult attribute), [1] e_reference (vibeqc.CC3Result attribute) e_rot (vibeqc.ThermoResult attribute) e_solv (vibeqc.CPCMResult attribute), [1] (vibeqc.SolventResult attribute) e_t_per_cell (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) e_total (vibeqc.CC3Result property) (vibeqc.CISDResult attribute), [1] (vibeqc.DoubleHybridResult attribute), [1] (vibeqc.WB97XDResult attribute), [1] e_total_per_cell (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) e_totals (vibeqc.CISDResult attribute), [1] e_trans (vibeqc.ThermoResult attribute) e_vib (vibeqc.ThermoResult attribute) e_xc (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) ecp (vibeqc.basis_crystal.CrystalAtomBasis attribute) ecp_total_ncore (vibeqc.AICCM2026DevBDiagnostics attribute) ECPCenter (in module vibeqc) EDIIS (in module vibeqc) eeq_charges (in module vibeqc) EEQOptions (in module vibeqc) EEQResult (in module vibeqc) effective_electron_count (vibeqc.AICCM2026DevBDiagnostics attribute) effective_net_charge (vibeqc.AICCM2026DevBDiagnostics attribute) effective_nuclear_charge (vibeqc.AICCM2026DevBDiagnostics attribute) effective_nuclear_charges (vibeqc.AICCM2026DevBDiagnostics attribute) eigenvalues (vibeqc.CISDResult attribute), [1] electron_count_error (vibeqc.AICCM2026DevBDiagnostics attribute) electron_population (vibeqc.HirshfeldResult attribute), [1] electronic_method (vibeqc.AICCM2026DevBDiagnostics attribute) element_symbol (vibeqc.basis_crystal.CrystalAtomBasis property) ell (vibeqc.basis_crystal.CrystalECPTerm attribute) emit() (vibeqc.StructuredLog method) emit_crystal() (in module vibeqc.basis_crystal) emit_g94() (in module vibeqc.basis_crystal) enabled (vibeqc.ProgressLogger property) (vibeqc.SmearingOptions property) (vibeqc.StructuredLog property) energies (vibeqc.BandStructure attribute) (vibeqc.DensityOfStates attribute) (vibeqc.NEBResult attribute), [1] (vibeqc.ScanResult attribute) energy (vibeqc.AICCM2026DevBDLPNOCCSDResult property) (vibeqc.AICCM2026DevBDLPNOMP2Result property) (vibeqc.AICCM2026DevBMP2Result property) (vibeqc.CC3Iteration attribute) (vibeqc.D4Result attribute), [1] (vibeqc.GCPResult attribute), [1] (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicDispersionResult attribute), [1] (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) (vibeqc.SolventResult attribute) (vibeqc.SolverResult attribute) energy_components (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) energy_decomposition() (vibeqc.ProgressLogger method) energy_per_cell_ha (vibeqc.PeriodicKRHFGDFResult property) energy_total (vibeqc.SolverResult property) energy_trace (vibeqc.SolverResult attribute) entropy (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) enumerate_pair_orbits() (in module vibeqc) epsilon (vibeqc.CPCMResult attribute), [1] (vibeqc.SolventResult attribute) equivalent_atoms (vibeqc.AICCM2026DevBSymmetryPlan attribute) estimate_memory() (in module vibeqc) evaluate() (vibeqc.ShortRangeCorrection method) evaluate_ao (in module vibeqc) evaluate_ao_with_gradient (in module vibeqc) evaluate_real_spherical_harmonics() (vibeqc.AtomicRadialGrid method) evaluation_representation (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) ewald_alpha_bohr_inv (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) ewald_nuclear_repulsion (in module vibeqc) ewald_point_charge_energy (in module vibeqc) EwaldOptions (in module vibeqc) exchange_ewald_split (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) exchange_exxdiv (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) exchange_q0 (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) exchange_q0_applicability (vibeqc.AICCM2026DevBDiagnostics property) (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) excitation_ranks (vibeqc.CC3Result attribute) exponents (vibeqc.basis_crystal.CrystalShell attribute) (vibeqc.basis_crystal.LibecpintInlineArrays attribute) extra (vibeqc.ScanResult attribute) exxdiv (vibeqc.PBCGDFResult attribute) F fermi_level (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) fermi_level_alpha (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) fermi_level_beta (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) fetch_bredow_basis_sets() (in module vibeqc.basis_crystal) final_scf_delta_e_ha (vibeqc.AICCM2026DevBDiagnostics attribute) final_scf_diis_subspace (vibeqc.AICCM2026DevBDiagnostics attribute) final_scf_grad_norm (vibeqc.AICCM2026DevBDiagnostics attribute) finite_torus_convention (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) flavor (vibeqc.SmearingOptions attribute) fock (vibeqc.AICCM2026DevBLocalizationResult attribute) (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) fock_alpha (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) fock_beta (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) fock_mixing (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) form (vibeqc.TranscorrelatedOptions attribute), [1] format() (vibeqc.MemoryEstimate method) format_memory_report() (in module vibeqc) format_perf_report() (in module vibeqc) format_scf_trace() (in module vibeqc) FOUR_CENTER (vibeqc.AICCM2026DevBBackend attribute) free_energy (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) frequencies_cm1 (vibeqc.HessianResult attribute) from_element() (vibeqc.AtomicRadialGrid class method) from_legacy_kwarg() (vibeqc.SmearingOptions class method) from_user() (vibeqc.SmearingOptions class method) from_xyz() (in module vibeqc) frozen_indices (vibeqc.HessianFDOptions attribute) full (vibeqc.SymmetrisedOrbitIntegralResult attribute) full_kpoints_frac (vibeqc.AICCM2026DevBSymmetryPlan attribute) full_to_irreducible (vibeqc.AICCM2026DevBSymmetryPlan attribute) Functional (in module vibeqc) functional (vibeqc.D4Result attribute), [1] (vibeqc.DoubleHybridResult attribute), [1] (vibeqc.NEBResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) (vibeqc.WB97XDResult attribute), [1] G g_thermal (vibeqc.ThermoResult attribute) gamma (vibeqc.TranscorrelatedOptions attribute), [1] GCPResult (class in vibeqc) gdf_algorithm (vibeqc.PeriodicRHFGDFResult attribute) gdf_fit_cutoff_2c (vibeqc.PBCGDFResult attribute) gdf_fit_cutoff_3c (vibeqc.PBCGDFResult attribute) gdf_lattice_cutoff_bohr (vibeqc.PBCGDFResult attribute) gdf_linear_dep_threshold (vibeqc.PBCGDFResult attribute) gdf_nuclear_cutoff_bohr (vibeqc.PBCGDFResult attribute) gdf_rcut_precision (vibeqc.PBCGDFResult attribute) gdf_rcut_strategy (vibeqc.PBCGDFResult attribute) generate_determinants() (in module vibeqc.solvers) geometries (vibeqc.ScanResult attribute) get_hf_orbital_provider() (in module vibeqc) gradient (vibeqc.D4Result attribute), [1] (vibeqc.GCPResult attribute), [1] (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicDispersionResult attribute), [1] (vibeqc.SolverResult attribute) Grid (in module vibeqc) grid_shape (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) GridOptions (in module vibeqc) H h1e (vibeqc.Hamiltonian attribute), [1] h2e (vibeqc.Hamiltonian attribute), [1] h_thermal (vibeqc.ThermoResult attribute) hall_number (vibeqc.AICCM2026DevBSymmetryPlan attribute) Hamiltonian (class in vibeqc) has_ecp (vibeqc.basis_crystal.CrystalAtomBasis attribute) hcore (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) headroom_factor (vibeqc.MemoryEstimate attribute) hessian (vibeqc.HessianResult attribute) hessian_mw (vibeqc.HessianResult attribute) HessianFDOptions (class in vibeqc) HessianResult (class in vibeqc) hf_diagnostics (vibeqc.AICCM2026DevBMP2Result attribute) hf_result (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) hirshfeld_charges() (in module vibeqc) HirshfeldResult (class in vibeqc) I IAO (vibeqc.AICCM2026DevBLocalizationMethod attribute) iao_orthonormality_error (vibeqc.AICCM2026DevBLocalizationResult attribute) iao_reference_basis (vibeqc.AICCM2026DevBLocalizationResult attribute) idealized (vibeqc.SymmetriseReport attribute) imaginary_count (vibeqc.HessianResult attribute) include_dipole_derivatives (vibeqc.HessianFDOptions attribute) incompatible_operation_indices (vibeqc.AICCM2026DevBSymmetryPlan attribute) info() (vibeqc.ProgressLogger method) InitialGuess (in module vibeqc) InsufficientMemoryError integrate() (vibeqc.AtomicRadialGrid method) international_symbol (vibeqc.AICCM2026DevBSymmetryPlan attribute) inverse_bloch_imaginary_residual (vibeqc.AICCM2026DevBDiagnostics attribute) inverse_bloch_transform() (in module vibeqc) irreducible_kpoints (in module vibeqc) irreducible_representative_indices (vibeqc.AICCM2026DevBSymmetryPlan attribute) irreducible_weights (vibeqc.AICCM2026DevBSymmetryPlan attribute) IrreducibleKMesh (in module vibeqc) is_linear (vibeqc.HessianResult attribute) is_periodic (vibeqc.NEBResult attribute) is_tty (vibeqc.ProgressLogger property) iteration (vibeqc.CC3Iteration attribute) iteration() (vibeqc.ProgressLogger method) K kind (vibeqc.ShortRangeCorrection attribute), [1] KPath (class in vibeqc) kpath (vibeqc.BandStructure attribute) kpath_from_segments() (in module vibeqc) kpoint_weights (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) kpoints_cart (vibeqc.KPath attribute) (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) kpoints_frac (vibeqc.KPath attribute) L labels (vibeqc.KPath attribute) lattice_extension (vibeqc.AICCM2026DevBDiagnostics attribute) lattice_vector_convention (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) LatticeCell (in module vibeqc) LatticeMatrixSet (in module vibeqc) LatticeSumOptions (in module vibeqc) lebedev_order (vibeqc.AtomicRadialGrid attribute), [1] lebedev_supported_orders() (in module vibeqc) level (vibeqc.ProgressLogger property) level_shift (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) level_shift_warmup_cycles (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) LibecpintInlineArrays (class in vibeqc.basis_crystal) libint_version (in module vibeqc) library_versions() (in module vibeqc) libxc_version (in module vibeqc) linear_dep_threshold (vibeqc.PeriodicRHFGDFResult attribute) load_dump() (in module vibeqc) local_correlation_space (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) local_ell (vibeqc.basis_crystal.LibecpintInlineArrays attribute) localization (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) localization_result (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) localize_aiccm2026dev_b_occupied() (in module vibeqc) localize_aiccm2026dev_b_unrestricted_occupied() (in module vibeqc) loewdin_charges() (in module vibeqc) log_scf_trace() (in module vibeqc) M m_local (vibeqc.basis_crystal.CrystalECP attribute) m_per_ell (vibeqc.basis_crystal.CrystalECP attribute) mace_model_citation (vibeqc.NEBResult attribute) macro_history (vibeqc.SolventResult attribute) madelung_constant (vibeqc.PBCGDFResult attribute) make_uniform_grid() (in module vibeqc) map_cell() (vibeqc.AICCM2026DevBSymmetryPlan method) masses_amu (vibeqc.HessianResult attribute) matrix_imaginary_residual (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) max_det (vibeqc.CISDOptions attribute), [1] max_det_per_iter (vibeqc.SelectedCIOptions attribute), [1] max_displacement_bohr (vibeqc.SymmetriseReport attribute) max_energy_imaginary_residual (vibeqc.AICCM2026DevBMP2Result attribute) max_excitation (vibeqc.CISDOptions attribute), [1] (vibeqc.CISDResult attribute), [1] max_force (vibeqc.NEBResult attribute), [1] max_iter (vibeqc.CC3Options attribute) (vibeqc.CPHFOptions attribute) (vibeqc.SelectedCIOptions attribute) max_proj_ell (vibeqc.basis_crystal.LibecpintInlineArrays attribute) mayer_bond_orders() (in module vibeqc) memory() (vibeqc.ProgressLogger method) memory_snapshots (vibeqc.PerfTracker attribute) MemoryEstimate (class in vibeqc) mesh (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) (vibeqc.AICCM2026DevBSymmetryPlan attribute) metadata (vibeqc.BandStructure attribute) method (vibeqc.AICCM2026DevBLocalizationResult attribute) (vibeqc.NEBResult attribute) (vibeqc.SolverResult attribute) mo_coeffs (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) mo_coeffs_alpha (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) mo_coeffs_beta (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) mo_energies (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) mo_energies_alpha (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) mo_energies_beta (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) module vibeqc.basis_crystal MolecularOptimizeResult (class in vibeqc) (class in vibeqc.molecular_optimize) Molecule (in module vibeqc) molecule_norm (vibeqc.HirshfeldResult attribute), [1] momentum_conservation_error (vibeqc.AICCM2026DevBMP2Result attribute) monkhorst_pack() (in module vibeqc) mp2 (vibeqc.DoubleHybridResult attribute), [1] MP2Options (in module vibeqc) MP2Result (in module vibeqc) mp_order (vibeqc.SmearingOptions attribute) ms2 (vibeqc.Hamiltonian attribute), [1] mu (vibeqc.V2RDMOptions attribute) mu_factor (vibeqc.V2RDMOptions attribute) mu_max (vibeqc.V2RDMOptions attribute) mulliken_charges() (in module vibeqc) multistate (vibeqc.SolverResult attribute) N n_alpha_error (vibeqc.AICCM2026DevBDiagnostics attribute) n_angular (vibeqc.AtomicRadialGrid property) n_atoms_after (vibeqc.SymmetriseReport attribute) n_atoms_before (vibeqc.SymmetriseReport attribute) n_aux (vibeqc.AICCM2026DevBMP2Result attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) n_bands (vibeqc.BandStructure property) n_beta_error (vibeqc.AICCM2026DevBDiagnostics attribute) n_cells (vibeqc.AICCM2026DevBLocalizationResult attribute) n_core (vibeqc.CISDResult attribute), [1] n_cyclic_cells (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBMP2Result attribute) n_det (vibeqc.CISDResult attribute), [1] n_displacements (vibeqc.HessianResult attribute) n_doubles (vibeqc.CC3Result attribute) n_electrons_per_cell (vibeqc.BandStructure attribute) n_emitted (vibeqc.StructuredLog property) n_fit (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) n_frozen_core (vibeqc.CC3Options attribute) (vibeqc.CC3Result attribute) n_grid_points (vibeqc.HirshfeldResult attribute), [1] n_imaginary_modes_excluded (vibeqc.ThermoResult attribute) n_iter (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.NEBResult attribute), [1] (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) (vibeqc.SolverResult attribute) n_kpoints (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.AICCM2026DevBMP2Result attribute) n_kpoints_full (vibeqc.AICCM2026DevBSymmetryPlan property) n_kpoints_irreducible (vibeqc.AICCM2026DevBSymmetryPlan property) n_lanczos_iter (vibeqc.DMRGOptions attribute) n_macro_iter (vibeqc.SolventResult attribute) n_occ (vibeqc.AICCM2026DevBMP2Result attribute) n_occ_per_cell (vibeqc.AICCM2026DevBLocalizationResult attribute) n_occupied (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) n_operations_compatible (vibeqc.AICCM2026DevBSymmetryPlan property) n_operations_full (vibeqc.AICCM2026DevBSymmetryPlan attribute) n_pairs (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) n_pairs_screened (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) n_points (vibeqc.AtomicRadialGrid property) (vibeqc.CubeGrid property) (vibeqc.KPath property) n_pow (vibeqc.basis_crystal.CrystalECPTerm attribute) n_primitives (vibeqc.basis_crystal.CrystalShell property) (vibeqc.basis_crystal.LibecpintInlineArrays property) n_radial (vibeqc.AtomicRadialGrid property) n_singles (vibeqc.CC3Result attribute) n_sweeps (vibeqc.DMRGOptions attribute) n_translation_unique_pairs (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) n_triples (vibeqc.CC3Result attribute) n_vir (vibeqc.AICCM2026DevBMP2Result attribute) name (vibeqc.PerfScope attribute) (vibeqc.ShortRangeCorrection attribute), [1] NEBResult (class in vibeqc) nelec (vibeqc.Hamiltonian attribute), [1] NewtonOptions (in module vibeqc) no2b (vibeqc.TranscorrelatedOptions attribute), [1] noise (vibeqc.DMRGOptions attribute) norb (vibeqc.Hamiltonian attribute), [1] normal_mode_trajectory() (in module vibeqc) normal_modes (vibeqc.HessianResult attribute) nroots (vibeqc.CISDOptions attribute), [1] ns (vibeqc.basis_crystal.LibecpintInlineArrays attribute) nuclear_repulsion (vibeqc.Hamiltonian attribute), [1] nuclear_repulsion_per_cell (in module vibeqc) O objective_final (vibeqc.AICCM2026DevBLocalizationResult attribute) objective_initial (vibeqc.AICCM2026DevBLocalizationResult attribute) occupancy (vibeqc.basis_crystal.CrystalShell attribute) occupations (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) occupations_alpha (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) occupations_beta (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) omega (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) one_particle_energy_error (vibeqc.AICCM2026DevBLocalizationResult attribute) operations (vibeqc.AICCM2026DevBSymmetryPlan attribute) (vibeqc.SymmetrisedOrbitIntegralResult attribute) optimize_molecule() (in module vibeqc) (in module vibeqc.molecular_optimize) optimize_molecule_brent() (in module vibeqc.molecular_optimize) OptimizeResult (class in vibeqc) orbital_energy_convention (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) orbital_order (vibeqc.DMRGOptions attribute) origin (vibeqc.CubeGrid attribute) (vibeqc.DipoleMoment attribute) orthonormality_error (vibeqc.AICCM2026DevBLocalizationResult attribute) outer_max_iter (vibeqc.V2RDMOptions attribute) output_path (vibeqc.ScanResult attribute) overlap (vibeqc.AICCM2026DevBLocalizationResult attribute) (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) P pair_resolved_fock_domain (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) pair_wigner_seitz_representatives() (in module vibeqc) pao_discarded_rank (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) pao_occupied_leakage_error (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) pao_orthonormality_error (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) pao_rank (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) params (vibeqc.GCPResult attribute), [1] parse_crystal_atom_basis() (in module vibeqc.basis_crystal) parse_crystal_atom_basis_file() (in module vibeqc.basis_crystal) path (vibeqc.NEBResult attribute), [1] (vibeqc.StructuredLog property) PBCBipoleRHFResult (class in vibeqc) PBCBipoleRKSResult (class in vibeqc) PBCBipoleUHFResult (class in vibeqc) PBCBipoleUKSResult (class in vibeqc) PBCGDFResult (class in vibeqc) perf_log() (in module vibeqc) PerfScope (class in vibeqc) PerfTracker (class in vibeqc) periodic_dimension (vibeqc.AICCM2026DevBFiniteTorusConvention attribute) PeriodicDispersionResult (class in vibeqc) PeriodicKRHFGDFResult (class in vibeqc) PeriodicKRKSGDFResult (class in vibeqc) PeriodicKSOptions (in module vibeqc) PeriodicKSResult (in module vibeqc) PeriodicRHFEwaldResult (class in vibeqc) PeriodicRHFGDFResult (class in vibeqc) PeriodicRHFMultiKEwaldResult (class in vibeqc) PeriodicRHFOptions (in module vibeqc) PeriodicRHFResult (in module vibeqc) PeriodicRKSEwaldResult (class in vibeqc) PeriodicRKSMultiKEwaldResult (class in vibeqc) PeriodicSCFOptions (in module vibeqc) PeriodicSystem (in module vibeqc) PeriodicUHFEwaldResult (class in vibeqc) PeriodicUHFMultiKEwaldResult (class in vibeqc) PeriodicUKSEwaldResult (class in vibeqc) PeriodicUKSMultiKEwaldResult (class in vibeqc) phases (vibeqc.PerfTracker attribute) physical_electron_count (vibeqc.AICCM2026DevBDiagnostics attribute) point_group (vibeqc.AICCM2026DevBSymmetryPlan attribute) points() (vibeqc.CubeGrid method) pressure (vibeqc.ThermoResult attribute) print_banner() (in module vibeqc) ProgressLogger (class in vibeqc) project_trans_rot (vibeqc.HessianFDOptions attribute) projected_atomic_orbitals() (in module vibeqc) projections (vibeqc.BandStructure attribute) promolecule_norm (vibeqc.HirshfeldResult attribute), [1] pt2_correction (vibeqc.SolverResult attribute) pt2_threshold (vibeqc.SelectedCIOptions attribute), [1] Q q (vibeqc.CPCMResult attribute), [1] qscal (vibeqc.ShortRangeCorrection attribute) qvf_density_data() (in module vibeqc.output.formats.qvf) qvf_mo_data() (in module vibeqc.output.formats.qvf) R r (vibeqc.AtomicRadialGrid attribute), [1] radial_alpha (vibeqc.AtomicRadialGrid attribute), [1] raw_local_e_corr_per_cell (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) raw_total_bytes (vibeqc.MemoryEstimate property) rdm1 (vibeqc.SolverResult attribute) rdm2 (vibeqc.SolverResult attribute) read_cif() (in module vibeqc) read_poscar() (in module vibeqc) real_gauge_residual (vibeqc.AICCM2026DevBLocalizationResult attribute) real_space_density_from_kpoints (in module vibeqc) reason (vibeqc.SmearingOptions attribute) reduced (vibeqc.SymmetrisedOrbitIntegralResult attribute) reference_weight (vibeqc.CISDResult attribute), [1] report (vibeqc.SymmetrisedOrbitIntegralResult attribute) (vibeqc.SymmetriseResult attribute) report_diagnostics (vibeqc.TranscorrelatedOptions attribute), [1] representative_pair_acceleration (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) residual_max (vibeqc.CC3Iteration attribute) (vibeqc.CC3Result attribute) residual_rms (vibeqc.CC3Iteration attribute) (vibeqc.CC3Result attribute) resolve_aux_basis() (vibeqc.CCSDOptions method) resolve_progress() (in module vibeqc) RHFOptions (in module vibeqc) RHFResult (in module vibeqc) RI (vibeqc.AICCM2026DevBBackend attribute) RIJCOSX (vibeqc.AICCM2026DevBBackend attribute) rks (vibeqc.DoubleHybridResult attribute), [1] RKSOptions (in module vibeqc) RKSResult (in module vibeqc) rms_displacement_bohr (vibeqc.SymmetriseReport attribute) root_energies (vibeqc.SolverResult attribute) root_s2 (vibeqc.SolverResult attribute) rotor_type (vibeqc.ThermoResult attribute) rscal (vibeqc.ShortRangeCorrection attribute) run_aiccm2026dev_b_ccsd() (in module vibeqc) run_aiccm2026dev_b_ccsd_t() (in module vibeqc) run_aiccm2026dev_b_dlpno_ccsd() (in module vibeqc) run_aiccm2026dev_b_dlpno_ccsd_t() (in module vibeqc) run_aiccm2026dev_b_dlpno_mp2() (in module vibeqc) run_aiccm2026dev_b_dlpno_uccsd() (in module vibeqc) run_aiccm2026dev_b_dlpno_uccsd_t() (in module vibeqc) run_aiccm2026dev_b_dlpno_ump2() (in module vibeqc) run_aiccm2026dev_b_mp2() (in module vibeqc) run_aiccm2026dev_b_rhf() (in module vibeqc) run_aiccm2026dev_b_rks() (in module vibeqc) run_aiccm2026dev_b_uccsd() (in module vibeqc) run_aiccm2026dev_b_uccsd_t() (in module vibeqc) run_aiccm2026dev_b_uhf() (in module vibeqc) run_aiccm2026dev_b_uks() (in module vibeqc) run_aiccm2026dev_b_ump2() (in module vibeqc) run_ccsd() (in module vibeqc) run_double_hybrid() (in module vibeqc) run_fingerprint() (in module vibeqc) run_job() (in module vibeqc) run_krhf_periodic_gdf() (in module vibeqc) run_krks_periodic_gdf() (in module vibeqc) run_mp2 (in module vibeqc) run_pbc_bipole_rhf() (in module vibeqc) run_pbc_bipole_rks() (in module vibeqc) run_pbc_bipole_uhf() (in module vibeqc) run_pbc_bipole_uks() (in module vibeqc) run_periodic_job() (in module vibeqc) run_rhf() (in module vibeqc) run_rhf_periodic (in module vibeqc) run_rhf_periodic_gamma() (in module vibeqc) run_rhf_periodic_gamma_ewald2d() (in module vibeqc) run_rhf_periodic_gamma_ewald3d() (in module vibeqc) run_rhf_periodic_gamma_gdf() (in module vibeqc) run_rhf_periodic_multi_k_ewald3d() (in module vibeqc) run_rks() (in module vibeqc) run_rks_periodic() (in module vibeqc) run_rks_periodic_gamma_ewald3d() (in module vibeqc) run_rks_periodic_multi_k_ewald3d() (in module vibeqc) run_uhf() (in module vibeqc) run_uhf_periodic_gamma_ewald3d() (in module vibeqc) run_uhf_periodic_multi_k_ewald3d() (in module vibeqc) run_uks() (in module vibeqc) run_uks_periodic_gamma_ewald3d() (in module vibeqc) run_ump2 (in module vibeqc) run_wb97x_d() (in module vibeqc) S s_elec (vibeqc.ThermoResult attribute) s_rot (vibeqc.ThermoResult attribute) s_squared (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) s_squared_ideal (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) s_total (vibeqc.ThermoResult attribute) s_trans (vibeqc.ThermoResult attribute) s_vib (vibeqc.ThermoResult attribute) scale_factor (vibeqc.basis_crystal.CrystalShell attribute) ScanResult (class in vibeqc) scf (vibeqc.SolventResult attribute) (vibeqc.WB97XDResult attribute), [1] scf_accelerator (vibeqc.AICCM2026DevBDiagnostics attribute) scf_iters (vibeqc.PerfTracker attribute) scf_trace (vibeqc.CC3Result attribute) (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFEwaldResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) scf_trace_length (vibeqc.AICCM2026DevBDiagnostics attribute) SCFAccelerator (in module vibeqc) SCFMode (in module vibeqc) select_eps (vibeqc.SelectedCIOptions attribute) selected_pt2 (vibeqc.SolverResult attribute) SelectedCIOptions (class in vibeqc) selection_growth_factor (vibeqc.SelectedCIOptions attribute), [1] shape (vibeqc.CubeGrid attribute) shell_pair_orbits() (in module vibeqc) shell_quartet_orbits() (in module vibeqc) shell_type (vibeqc.basis_crystal.CrystalShell attribute) ShellInfo (in module vibeqc) shells (vibeqc.basis_crystal.CrystalAtomBasis attribute) shifted_energies (vibeqc.BandStructure property) (vibeqc.DensityOfStates property) ShortRangeCorrection (class in vibeqc) sigma (vibeqc.DensityOfStates attribute) significant_coeff (vibeqc.SelectedCIOptions attribute) site_symmetry_symbols (vibeqc.AICCM2026DevBSymmetryPlan attribute) smearing_temperature (vibeqc.AICCM2026DevBDiagnostics attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) SmearingOptions (class in vibeqc) snapshot_memory() (vibeqc.PerfTracker method) solve_dmrg() (in module vibeqc) solve_selected_ci() (in module vibeqc) solve_v2rdm() (in module vibeqc) solvent_name (vibeqc.SolventResult attribute) solvent_variant (vibeqc.SolventResult attribute) SolventResult (class in vibeqc) solver_result (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.AICCM2026DevBDLPNOMP2Result attribute) SolverResult (class in vibeqc) SOSCFOptions (in module vibeqc) source (vibeqc.SmearingOptions attribute) space_group_number (vibeqc.AICCM2026DevBSymmetryPlan attribute) SpaceGroup (in module vibeqc) spacegroup_after (vibeqc.SymmetriseReport attribute) spacegroup_before (vibeqc.SymmetriseReport attribute) spacing (vibeqc.CubeGrid attribute) spglib_version (in module vibeqc) spin_complete (vibeqc.SelectedCIOptions attribute) spin_restricted (vibeqc.SelectedCIOptions attribute), [1] spread_model (vibeqc.AICCM2026DevBLocalizationResult attribute) spreads_bohr2 (vibeqc.AICCM2026DevBLocalizationResult attribute) sr_image_extent_bohr (vibeqc.PBCBipoleRHFResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) stage() (vibeqc.ProgressLogger method) step_bohr (vibeqc.HessianFDOptions attribute) stream (vibeqc.ProgressLogger property) stress (vibeqc.PeriodicDispersionResult attribute), [1] structured_log() (in module vibeqc) StructuredLog (class in vibeqc) supercell (vibeqc.PeriodicDispersionResult attribute), [1] sym_strict (vibeqc.HessianFDOptions attribute) symmetrise() (in module vibeqc) SymmetrisedOrbitIntegralResult (class in vibeqc) SymmetriseReport (class in vibeqc) SymmetriseResult (class in vibeqc) symmetrize (vibeqc.TranscorrelatedOptions attribute), [1] SymmetryOp (in module vibeqc) symprec (vibeqc.SymmetriseReport attribute) system (vibeqc.SymmetrisedOrbitIntegralResult attribute) (vibeqc.SymmetriseResult attribute) system_info() (in module vibeqc) T t1_norm (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) (vibeqc.CC3Result attribute) t2_norm (vibeqc.CC3Result attribute) t3_norm (vibeqc.CC3Result attribute) t_start (vibeqc.PerfTracker attribute) target_size (vibeqc.SelectedCIOptions attribute) tc_diagnostics (vibeqc.SolverResult attribute) temperature (vibeqc.SmearingOptions attribute) (vibeqc.ThermoResult attribute) terms (vibeqc.basis_crystal.CrystalECP attribute) ThermoResult (class in vibeqc) threads (vibeqc.PerfTracker attribute) time_reversal (vibeqc.AICCM2026DevBSymmetryPlan attribute) to_primitive (in module vibeqc) (vibeqc.SymmetriseReport attribute) tol (vibeqc.CPHFOptions attribute) total (vibeqc.DipoleMoment property) total_bytes (vibeqc.MemoryEstimate property) total_charge (vibeqc.CPCMResult property) total_debye (vibeqc.DipoleMoment property) total_gb (vibeqc.MemoryEstimate property) total_terms (vibeqc.basis_crystal.CrystalECP property) total_wall_s (vibeqc.PerfTracker property) TranscorrelatedOptions (class in vibeqc) transform_hamiltonian() (in module vibeqc.solvers) transition_state_index (vibeqc.NEBResult attribute), [1] translation_covariance_error (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) (vibeqc.AICCM2026DevBLocalizationResult attribute) translation_orbits_validated (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) translation_permutations (vibeqc.AICCM2026DevBLocalizationResult attribute) translation_projector_error (vibeqc.AICCM2026DevBLocalizationResult attribute) translation_reduction_factor (vibeqc.AICCM2026DevBLocalCorrelationSpace attribute) translations (vibeqc.AICCM2026DevBLocalizationResult attribute) triples (vibeqc.CCSDOptions property) triples_mode (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) truncation_error (vibeqc.SolverResult attribute) truncation_tol (vibeqc.DMRGOptions attribute) U u_thermal (vibeqc.ThermoResult attribute) UHFOptions (in module vibeqc) UHFResult (in module vibeqc) UKSOptions (in module vibeqc) UKSResult (in module vibeqc) UMP2Result (in module vibeqc) unfrozen_indices (vibeqc.HessianResult attribute) unitary (vibeqc.AICCM2026DevBLocalizationResult attribute) unitary_error (vibeqc.AICCM2026DevBLocalizationResult attribute) use_davidson (vibeqc.SelectedCIOptions attribute), [1] use_diis (vibeqc.AICCM2026DevBDiagnostics attribute) use_logging (vibeqc.ProgressLogger property) use_preconditioner (vibeqc.CPHFOptions attribute) used_dft_plus_u (vibeqc.NEBResult attribute) V V (vibeqc.CPCMResult attribute), [1] V2RDMOptions (class in vibeqc) v_ne_backend (vibeqc.PBCGDFResult attribute) v_ne_ke_cutoff (vibeqc.PBCGDFResult attribute) validate_qvf() (in module vibeqc.output.formats.qvf) values (vibeqc.ScanResult attribute) variational_space (vibeqc.AICCM2026DevBDiagnostics attribute) vibeqc.basis_crystal module VIBEQC_VERSION (in module vibeqc) volume_after_bohr3 (vibeqc.SymmetriseReport attribute) volume_before_bohr3 (vibeqc.SymmetriseReport attribute) W w_a (vibeqc.AtomicRadialGrid attribute), [1] w_r (vibeqc.AtomicRadialGrid attribute), [1] wall_time_seconds (vibeqc.AICCM2026DevBDiagnostics attribute) WANNIER (vibeqc.AICCM2026DevBLocalizationMethod attribute) warn() (vibeqc.ProgressLogger method) WB97XDResult (class in vibeqc) wigner_seitz_half_extent (vibeqc.AICCM2026DevBDiagnostics attribute) wigner_seitz_partition_error (vibeqc.AICCM2026DevBDiagnostics attribute) wigner_seitz_representatives() (in module vibeqc) with_triples (vibeqc.AICCM2026DevBDLPNOCCSDResult attribute) write_bxsf() (in module vibeqc) write_cube_density() (in module vibeqc) write_cube_mo() (in module vibeqc) write_cube_mos() (in module vibeqc) write_molden() (in module vibeqc) write_opt_trajectory() (in module vibeqc) write_orca_hess() (in module vibeqc) write_poscar() (in module vibeqc) write_qvf() (in module vibeqc.output.formats.qvf) (vibeqc.NEBResult method) (vibeqc.ScanResult method) write_raw() (vibeqc.ProgressLogger method) write_system_manifest() (in module vibeqc) write_xsf_structure() (in module vibeqc) write_xsf_volume() (in module vibeqc) write_xyz_trajectory() (in module vibeqc) wyckoff_letters (vibeqc.AICCM2026DevBSymmetryPlan attribute) X x (vibeqc.DipoleMoment attribute) XCKind (in module vibeqc) Y y (vibeqc.DipoleMoment attribute) Z Z (vibeqc.basis_crystal.CrystalAtomBasis attribute) z (vibeqc.DipoleMoment attribute) z_eff (vibeqc.SolventResult attribute) znuc (vibeqc.basis_crystal.CrystalECP attribute) zpe (vibeqc.ThermoResult attribute)