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.AtomicRadialGrid method) (vibeqc.BandStructure 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.ThermoResult method) (vibeqc.TranscorrelatedOptions method) (vibeqc.V2RDMOptions method) (vibeqc.WB97XDResult method) A 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) alpha (vibeqc.basis_crystal.CrystalECPTerm attribute) ams (vibeqc.basis_crystal.LibecpintInlineArrays attribute) analyze_symmetry (in module vibeqc) angular_xyz (vibeqc.AtomicRadialGrid attribute), [1] Atom (in module vibeqc) atomic_masses_amu (vibeqc.HessianFDOptions attribute) AtomicRadialGrid (class in vibeqc) attach_symmetry (in module vibeqc) auto_ecp_centers() (in module vibeqc) aux_basis_name (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) available_memory_bytes() (in module vibeqc) B backend (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicDispersionResult attribute), [1] (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult 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) basis (vibeqc.NEBResult 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) build() (vibeqc.AtomicRadialGrid class method) 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_transcorrelated_hamiltonian() (in module vibeqc) build_xc_periodic (in module vibeqc) by_category (vibeqc.MemoryEstimate attribute) C cartesian_points() (vibeqc.AtomicRadialGrid method) cavity (vibeqc.SolventResult attribute) center_of_mass() (in module vibeqc) centre_bohr (vibeqc.AtomicRadialGrid attribute), [1] charges (vibeqc.HirshfeldResult attribute), [1] check_memory() (in module vibeqc) ci_coeffs (vibeqc.SolverResult attribute) ci_labels (vibeqc.SolverResult attribute) citation (vibeqc.ShortRangeCorrection attribute), [1] classify_failure() (in module vibeqc) close() (vibeqc.StructuredLog method) coefficient (vibeqc.basis_crystal.CrystalECPTerm attribute) coefficients (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) 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_nuclear (in module vibeqc) compute_nuclear_erfc_lattice (in module vibeqc) compute_nuclear_lattice (in module vibeqc) compute_overlap (in module vibeqc) compute_overlap_lattice (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.SelectedCIOptions attribute) conv_tol_primal (vibeqc.V2RDMOptions attribute) converged (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) 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) D D4Result (class in vibeqc) 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) 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_of_states() (in module vibeqc) density_of_states_hcore() (in module vibeqc) DensityOfStates (class in vibeqc) description (vibeqc.Hamiltonian attribute), [1] diagonal_matrix_element_unrestricted() (in module vibeqc.solvers) diagonalize_bloch (in module vibeqc) 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] dos (vibeqc.DensityOfStates attribute) dos_figure() (in module vibeqc.plot) DoubleHybridResult (class in vibeqc) dump_on_failure() (in module vibeqc) E 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) 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_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_rot (vibeqc.ThermoResult attribute) e_solv (vibeqc.CPCMResult attribute), [1] (vibeqc.SolventResult attribute) e_total (vibeqc.DoubleHybridResult attribute), [1] (vibeqc.WB97XDResult attribute), [1] e_trans (vibeqc.ThermoResult attribute) e_vib (vibeqc.ThermoResult attribute) e_xc (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult 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) ECPCenter (in module vibeqc) EDIIS (in module vibeqc) eeq_charges (in module vibeqc) EEQOptions (in module vibeqc) EEQResult (in module vibeqc) electron_population (vibeqc.HirshfeldResult attribute), [1] 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.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.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) epsilon (vibeqc.CPCMResult attribute), [1] (vibeqc.SolventResult 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) 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) exponents (vibeqc.basis_crystal.CrystalShell attribute) (vibeqc.basis_crystal.LibecpintInlineArrays attribute) extra (vibeqc.ScanResult attribute) exxdiv (vibeqc.PBCGDFResult attribute) F fermi_level (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult attribute) fetch_bredow_basis_sets() (in module vibeqc.basis_crystal) flavor (vibeqc.SmearingOptions attribute) fock (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.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) free_energy (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult 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) Functional (in module vibeqc) functional (vibeqc.D4Result attribute), [1] (vibeqc.DoubleHybridResult attribute), [1] (vibeqc.NEBResult attribute) (vibeqc.PBCBipoleRKSResult attribute) (vibeqc.PBCBipoleUKSResult 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) 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.PeriodicDispersionResult attribute), [1] 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) 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) hirshfeld_charges() (in module vibeqc) HirshfeldResult (class in vibeqc) I imaginary_count (vibeqc.HessianResult attribute) include_dipole_derivatives (vibeqc.HessianFDOptions attribute) info() (vibeqc.ProgressLogger method) InitialGuess (in module vibeqc) InsufficientMemoryError integrate() (vibeqc.AtomicRadialGrid method) irreducible_kpoints (in module vibeqc) IrreducibleKMesh (in module vibeqc) is_linear (vibeqc.HessianResult attribute) is_periodic (vibeqc.NEBResult attribute) is_tty (vibeqc.ProgressLogger property) 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.PeriodicKRHFGDFResult attribute) kpoints_cart (vibeqc.KPath attribute) (vibeqc.PeriodicKRHFGDFResult attribute) kpoints_frac (vibeqc.KPath attribute) L labels (vibeqc.KPath 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.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) level_shift_warmup_cycles (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_ell (vibeqc.basis_crystal.LibecpintInlineArrays attribute) 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) macro_history (vibeqc.SolventResult attribute) madelung_constant (vibeqc.PBCGDFResult attribute) make_uniform_grid() (in module vibeqc) masses_amu (vibeqc.HessianResult attribute) max_det_per_iter (vibeqc.SelectedCIOptions attribute), [1] max_force (vibeqc.NEBResult attribute), [1] max_iter (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) method (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] 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) N n_angular (vibeqc.AtomicRadialGrid property) n_aux (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) n_bands (vibeqc.BandStructure property) n_displacements (vibeqc.HessianResult attribute) n_electrons_per_cell (vibeqc.BandStructure attribute) n_emitted (vibeqc.StructuredLog property) n_fit (vibeqc.PBCGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) n_grid_points (vibeqc.HirshfeldResult attribute), [1] n_imaginary_modes_excluded (vibeqc.ThermoResult attribute) n_iter (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_lanczos_iter (vibeqc.DMRGOptions attribute) n_macro_iter (vibeqc.SolventResult 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_sweeps (vibeqc.DMRGOptions 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) ns (vibeqc.basis_crystal.LibecpintInlineArrays attribute) nuclear_repulsion (vibeqc.Hamiltonian attribute), [1] nuclear_repulsion_per_cell (in module vibeqc) O occupancy (vibeqc.basis_crystal.CrystalShell attribute) occupations (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult 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) optimize_molecule() (in module vibeqc) (in module vibeqc.molecular_optimize) OptimizeResult (class in vibeqc) orbital_order (vibeqc.DMRGOptions attribute) origin (vibeqc.CubeGrid attribute) (vibeqc.DipoleMoment attribute) outer_max_iter (vibeqc.V2RDMOptions attribute) output_path (vibeqc.ScanResult attribute) overlap (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 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) 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) points() (vibeqc.CubeGrid method) pressure (vibeqc.ThermoResult attribute) print_banner() (in module vibeqc) ProgressLogger (class in vibeqc) project_trans_rot (vibeqc.HessianFDOptions 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_total_bytes (vibeqc.MemoryEstimate property) rdm1 (vibeqc.SolverResult attribute) rdm2 (vibeqc.SolverResult attribute) read_poscar() (in module vibeqc) real_space_density_from_kpoints (in module vibeqc) reason (vibeqc.SmearingOptions attribute) report_diagnostics (vibeqc.TranscorrelatedOptions attribute), [1] resolve_progress() (in module vibeqc) RHFOptions (in module vibeqc) RHFResult (in module vibeqc) rks (vibeqc.DoubleHybridResult attribute), [1] RKSOptions (in module vibeqc) RKSResult (in module vibeqc) rotor_type (vibeqc.ThermoResult attribute) rscal (vibeqc.ShortRangeCorrection attribute) 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_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.PBCBipoleUHFResult attribute) (vibeqc.PBCBipoleUKSResult attribute) (vibeqc.PeriodicUHFEwaldResult attribute) (vibeqc.PeriodicUHFMultiKEwaldResult attribute) (vibeqc.PeriodicUKSEwaldResult attribute) (vibeqc.PeriodicUKSMultiKEwaldResult attribute) s_squared_ideal (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_iters (vibeqc.PerfTracker attribute) scf_trace (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) SCFAccelerator (in module vibeqc) SCFMode (in module vibeqc) SelectedCIOptions (class in vibeqc) selection_growth_factor (vibeqc.SelectedCIOptions attribute), [1] shape (vibeqc.CubeGrid attribute) 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) smearing_temperature (vibeqc.PeriodicKRHFGDFResult attribute) (vibeqc.PeriodicRHFGDFResult attribute) (vibeqc.PeriodicRHFMultiKEwaldResult attribute) (vibeqc.PeriodicRKSMultiKEwaldResult 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) SolventResult (class in vibeqc) SolverResult (class in vibeqc) SOSCFOptions (in module vibeqc) source (vibeqc.SmearingOptions attribute) SpaceGroup (in module vibeqc) spacing (vibeqc.CubeGrid attribute) spglib_version (in module vibeqc) spin_restricted (vibeqc.SelectedCIOptions attribute), [1] 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) symmetrize (vibeqc.TranscorrelatedOptions attribute), [1] SymmetryOp (in module vibeqc) system_info() (in module vibeqc) T 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) to_primitive (in module vibeqc) 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] 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) use_davidson (vibeqc.SelectedCIOptions attribute), [1] 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) validate_qvf() (in module vibeqc.output.formats.qvf) values (vibeqc.ScanResult attribute) vibeqc.basis_crystal module VIBEQC_VERSION (in module vibeqc) W w_a (vibeqc.AtomicRadialGrid attribute), [1] w_r (vibeqc.AtomicRadialGrid attribute), [1] warn() (vibeqc.ProgressLogger method) WB97XDResult (class in vibeqc) 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) 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)