Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Z _ __call__() (PDielec.Materials._ClampedPermittivity method) __version__ (in module PDielec) (in module PDielec.GUI) _ABINIT_FILE (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _acell (PDielec.AbinitOutputReader.AbinitOutputReader attribute) _ACOUSTIC_THRESHOLD_CM1 (in module PDielec.LayeredRamanCalculator) _activity_display (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _add_vector_controls() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _alat (PDielec.QEOutputReader.QEOutputReader attribute) _alat_from_xml (PDielec.QEOutputReader.QEOutputReader attribute) _analytic_N_diagonal_sphere() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) _angles_rad (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _any_layer_mode_is_selected() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _array_or_default() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader static method) _as_vector() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) _atom_types (PDielec.GulpOutputReader.GulpOutputReader attribute) _atomic_species() (PDielec.QEOutputReader.QEOutputReader method) _atomic_structure() (PDielec.QEOutputReader.QEOutputReader method) _band_structure() (PDielec.QEOutputReader.QEOutputReader method) _basis() (PDielec.QEOutputReader.QEOutputReader method) _born_charge_sum_rule() (PDielec.GenericOutputReader.GenericOutputReader method) _brug_iter_error() (in module PDielec.Calculator) _brug_minimise_scalar() (in module PDielec.Calculator) _brug_minimise_tensor() (in module PDielec.Calculator) _Bs (test_C_dielectric_lorentzian.TestC6Sellmeier attribute) _build_azimuthal_sweep_widgets() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _build_calc() (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) _build_gl_grid() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _build_raman_calculator() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _build_raman_widgets() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _build_subdivided_system() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) _build_system() (in module test_E_fresnel) _calc_intensity() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI6SubdivisionInvariance method) _calculate_atr() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _calculate_hessian_from_frequencies_and_normal_modes() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _calculate_infrared() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _calculate_infrared_none() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _calculate_mode_intensities_modal_pairs() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _calculate_modes_parallel() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _calculate_oscillator_strengths_from_born_charges() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _calculate_raman() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _calculate_raman_tensors() (PDielec.QEOutputReader.QEOutputReader method) _calculate_raman_tensors_from_polar_derivatives() (PDielec.CastepOutputReader.CastepOutputReader method) _calculate_raman_tensors_from_tens_raman_dat() (PDielec.CrystalOutputReader.CrystalOutputReader method) _calculate_reciprocal_lattice() (PDielec.UnitCell.UnitCell method) _calculator() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) _call_get_modal_fields_at_gl_points() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _can_merge_equivalent_layers() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab static method) _capture_mode_reference() (PDielec.GenericOutputReader.GenericOutputReader method) _cartesian_coordinates (PDielec.GulpOutputReader.GulpOutputReader attribute) _CASTEP_25_FILE (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) _CASTEP_FILE (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _castep_raman_polar_deriv (PDielec.CastepOutputReader.CastepOutputReader attribute) _castep_raman_polar_deriv_source (PDielec.CastepOutputReader.CastepOutputReader attribute) _castepfile (PDielec.CastepOutputReader.CastepOutputReader attribute) _channels_for_pol() (PDielec.OpticalChannelResolver.OpticalChannelResolver method) _charges (PDielec.AbinitOutputReader.AbinitOutputReader attribute) _check_common_properties() (in module PDielec.Tests.Calculator.test_C_depolarisation) _check_mismatched() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) _chi2 (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _ClampedPermittivity (class in PDielec.Materials) _classify_modal_pair_nac_modes() (PDielec.GUI.SettingsTab.SettingsTab method) _clear_btn (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _clear_modes() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _coalesce_equivalent_layers() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab class method) _coherent_amplitude() (in module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) (in module PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) _coherent_amplitude_degen() (in module PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) _coherent_amplitudes (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator attribute) _coherent_key() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _collect_raman_polar_data() (PDielec.GUI.SettingsTab.SettingsTab method) _compare() (in module PDielec.Tests.General.test_excel_comparison) _complex_eps() (in module test_B_dielectric_tabulated) _compute_efield_chunk_worker() (in module PDielec.LayeredRamanCalculator) _compute_modal_pair_mode_worker() (in module PDielec.LayeredRamanCalculator) _compute_nac_dynamical_matrix() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _compute_nac_dynamical_matrix_standalone() (in module PDielec.GUI.CrystalScenarioTab) _compute_nac_modes_dominant() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _compute_nac_modes_geometry() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _compute_orientation_sampled_spectrum() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _compute_particle_modes() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _compute_raman_mode_worker() (in module PDielec.LayeredRamanCalculator) _connected_components() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) _connected_neighbours() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) _const_scalar_eps() (in module test_B_layer) _const_tensor_eps() (in module test_B_layer) _constants (test_A_fundamental_constants.TestA2TypesAndSigns attribute) _contract() (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) _CRYSTAL (in module PDielec.Tests.Calculator.test_G_effective_medium) _CRYSTAL23_FILE (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _CRYSTAL_FILE (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _crystal_raman_dalpha (PDielec.CrystalOutputReader.CrystalOutputReader attribute) _Cs (test_C_dielectric_lorentzian.TestC6Sellmeier attribute) _DB_AVAILABLE (in module test_E_database) _DB_PATH (in module test_E_database) _degen_cb (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _depolarisation_principal_values() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) _deps_dr (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader attribute) _deps_dr_from_displacements() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _desc_btn (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _detected_jones (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _diagnostics() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) _dielectric_constant() (PDielec.QEOutputReader.QEOutputReader method) _disable_combo_item() (in module PDielec.GUI.CrystalScenarioTab) _dispersive_eps() (in module PDielec.Tests.Crystal_Raman.test_E_frequency) _display_activity() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _dominant_map_branch() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) _dominant_pol_label() (in module PDielec.GUI.CrystalScenarioTab) _dynamical_matrix() (PDielec.GenericOutputReader.GenericOutputReader method) _ediff (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _effective_charges() (PDielec.QEOutputReader.QEOutputReader method) _EFIELD_CHUNK_SIZE (in module PDielec.LayeredRamanCalculator) _eigvecs (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _endpoint_results() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) _eo_checkbox (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _eps_fn (test_F_incoherent._MockMaterialLayer attribute) _eps_inf (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) (test_A_dielectric_constant.TestA2ConstantTensor attribute) (test_D_material_classes.TestD4DrudeLorentzMaterial attribute) (test_D_material_classes.TestD5FPSQMaterial attribute) _eps_inf_val (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic attribute) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic attribute) _epsilon (PDielec.CastepOutputReader.CastepOutputReader attribute) _external_wavevector() (PDielec.OpticalChannelResolver.OpticalChannelResolver static method) _F() (in module PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) _fallback_nac_branch() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _fibonacci_directions() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) _find_type() (test_E_database.TestE5DatabaseMaterialSanity method) _flatten_force_constants() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _force_constants_from_displacements() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _fractional_coordinates (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.GulpOutputReader.GulpOutputReader attribute) _gamma_lo (test_C_dielectric_lorentzian.TestC4FPSQIsotropic attribute) _gamma_to (test_C_dielectric_lorentzian.TestC4FPSQIsotropic attribute) _gauss_legendre_nodes_weights() (in module PDielec.LayeredRamanCalculator) _get_cartesian_rotations() (PDielec.GUI.SettingsTab.SettingsTab method) _get_effective_modes() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _get_field_at_gl_points() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _get_field_parallel() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _get_modal_fields_at_gl_points() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _get_modal_q_channels() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _get_sobol_rotations() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab static method) _get_unit_cell_from_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _gl_layer_slices (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _gl_phys_weights (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _gl_z (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _gulpfile (PDielec.GulpOutputReader.GulpOutputReader attribute) _handle_atominfo_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _handle_calculations_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _handle_kpoints_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _handle_parameters_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _handle_structures_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _has_eo (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _has_lo (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _have_abinit (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _have_castep (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _have_crystal23 (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _have_qe_tensors (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _hessian (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _I() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation method) _I_ps() (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) _I_sp() (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) _ibrion (PDielec.VaspOutputReader.VaspOutputReader attribute) _incident_and_detector_optical_problems_match() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _incident_jones (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _incoherent_intensity() (in module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) _incoherent_intensity_degen() (in module PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) _input_mode_masses (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader attribute) _install_fake_modal_fields() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) _intensities (PDielec.CastepOutputReader.CastepOutputReader attribute) _intensity() (in module PDielec.Tests.Crystal_Raman.test_B_single_layer) (in module PDielec.Tests.Crystal_Raman.test_E_frequency) (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI4IsotropicLimitMatchesDominantMode method) _intensity_subdivided() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) _ion_index_type (PDielec.CastepOutputReader.CastepOutputReader attribute) _ion_type_index (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) _iso_eps() (in module test_D_system) (in module test_E_fresnel) (in module test_F_incoherent) _isotropic_eps() (in module PDielec.Tests.Calculator.test_G_effective_medium) _kpoints() (PDielec.QEOutputReader.QEOutputReader method) _kz_degenerate() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _L_SPHERE (in module PDielec.Tests.Calculator.test_G_effective_medium) _layer() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) _layer_amplitude() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _layer_depth_intensity() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _layer_mode_is_selected() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _line_key() (in module PDielec.LayeredRamanCalculator) _linspace_vs() (in module test_B_dielectric_tabulated) _lo_eo_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) _lo_q_label (PDielec.GUI.SettingsTab.SettingsTab attribute) _lo_q_spins (PDielec.GUI.SettingsTab.SettingsTab attribute) _lo_q_widget (PDielec.GUI.SettingsTab.SettingsTab attribute) _load_abinit() (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _local_intensities (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator attribute) _lorentzian_spectrum() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) _make() (test_A_dielectric_constant.TestA2ConstantTensor method) (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) (test_C_dielectric_lorentzian.TestC2DrudeLorentzRhombic method) (test_C_dielectric_lorentzian.TestC3DrudeLorentzRoundTrips method) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) (test_C_dielectric_lorentzian.TestC5FPSQRhombic method) (test_C_dielectric_lorentzian.TestC6Sellmeier method) (test_C_dielectric_lorentzian.TestC7DFT method) (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) (test_D_material_classes.TestD6SellmeierMaterial method) _make_1d_harmonic() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) _make_anisotropic_sm_system() (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) _make_coherent_layer() (in module test_F_incoherent) _make_db() (in module test_E_database) _make_db_no_file() (in module test_E_database) _make_fcc_al() (in module test_E_symmetry) _make_h2_cell() (in module test_F_molecular) _make_iapl() (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) _make_isotropic_eps() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) _make_itl() (test_F_incoherent.TestF1IncoherentThickLayer method) _make_layer() (in module test_D_system) (in module test_E_fresnel) _make_layer_with_flags() (in module test_B_layer) _make_nac_function() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) _make_nacl_cell() (in module test_H_cif) _make_sc_si() (in module test_E_symmetry) _make_simple_system() (PDielec.Tests.Calculator.test_F_normal_modes.TestF1OscillatorStrengths method) _make_sm_layer() (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) _make_sm_system() (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) _make_strengths() (test_C_dielectric_lorentzian.TestC7DFT method) _make_sweep() (in module PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping) _make_sys() (test_E_fresnel.TestE1SingleInterface method) _make_system_and_layer() (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) _make_two_molecule_cell() (in module test_F_molecular) _mass_dictionary (PDielec.GulpOutputReader.GulpOutputReader attribute) _matches_external_q() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _matrix_display_permittivity() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) _matrix_optical_permittivity() (in module PDielec.HelperRoutines) _MAX_GAUSS_LEGENDRE_PANEL_ORDER (in module PDielec.LayeredRamanCalculator) _MEDIUM (in module PDielec.Tests.Calculator.test_G_effective_medium) _MockMaterialLayer (class in test_F_incoherent) _modal_coherent_amplitude() (in module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) _modal_pair_final_state_q() (in module PDielec.LayeredRamanCalculator) _modal_pair_layer_worker_data() (in module PDielec.LayeredRamanCalculator) _modal_pair_phonon_data() (in module PDielec.LayeredRamanCalculator) _modal_pair_q_vectors (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _modal_pair_stokes_channels() (in module PDielec.LayeredRamanCalculator) _modal_q_channels_from_fields() (in module PDielec.LayeredRamanCalculator) _MODAL_Q_GROUP_TOL (in module PDielec.LayeredRamanCalculator) _mode_cb (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _mode_freqs (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _mode_ints (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _mode_is_selected() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _mode_reference_masses (PDielec.GenericOutputReader.GenericOutputReader attribute) _mode_table (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _modes (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _modes_as_columns() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) _modify_mass_weighting() (PDielec.GenericOutputReader.GenericOutputReader method) _nac_apply_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) _nac_cache (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) _NAC_MODE_LABELS (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) _native_masses_for_mode_reference() (PDielec.GenericOutputReader.GenericOutputReader method) _nbranches (PDielec.CastepOutputReader.CastepOutputReader attribute) _new_reader() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) _nlo_susceptibility_from_xml (PDielec.QEOutputReader.QEOutputReader attribute) _nonlinear_optical_susceptibility_pm_per_v (PDielec.GenericOutputReader.GenericOutputReader attribute) _normal_modes_to_matrix() (PDielec.GenericOutputReader.GenericOutputReader static method) _normalise_scenario_selection() (PDielec.GUI.PlottingTab.PlottingTab method) _normalised_q() (in module PDielec.NACDiagnostics) _old_masses (PDielec.GenericOutputReader.GenericOutputReader attribute) _omega_lo (test_C_dielectric_lorentzian.TestC4FPSQIsotropic attribute) _omega_to (test_C_dielectric_lorentzian.TestC4FPSQIsotropic attribute) _on_controls_changed() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _on_degen_changed() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _on_mode_item_changed() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _on_tol_changed() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _orthogonality_label (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _outputfiles (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) _parse_porto_notation() (in module PDielec.GUI.CrystalScenarioTab) _parse_porto_polarisation() (in module PDielec.GUI.CrystalScenarioTab) _phase (test_F_incoherent._MockMaterialLayer attribute) _phonon_degenerate() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _phononfile (PDielec.CastepOutputReader.CastepOutputReader attribute) _placzek_invariants_diagonal() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) _plot_colourmap() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _plot_line() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _plot_polar() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _plot_type_cb (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _plot_waterfall() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _polarisation_to_jones() (in module PDielec.LayeredRamanCalculator) _populate_mode_table() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _populate_nac_combo() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _PORTO_HKL_BY_AXIS (in module PDielec.GUI.CrystalScenarioTab) _PORTO_POL_BY_AXIS (in module PDielec.GUI.CrystalScenarioTab) _potim (PDielec.VaspOutputReader.VaspOutputReader attribute) _powder_average_numerical() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) _powder_spectrum() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) _pressure() (PDielec.QEOutputReader.QEOutputReader method) _program_masses() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _project_rank2_tensor() (PDielec.GUI.SettingsTab.SettingsTab method) _projector_amplitude() (in module PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) _psi (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _pspots (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _pulay (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _QE_DIR (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _QE_DYNG (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _QE_LOG (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _qe_raman_suscept (PDielec.QEOutputReader.QEOutputReader attribute) _qe_raman_suscept_priority (PDielec.QEOutputReader.QEOutputReader attribute) _qe_raman_suscept_units (PDielec.QEOutputReader.QEOutputReader attribute) _QE_TENSORS (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _QE_TENSORS_FILE (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _R_at_kappa() (test_E_fresnel.TestE3AbsorbingMedium method) _R_at_thickness() (test_E_fresnel.TestE2FabryPerotLayer method) _R_pp() (in module test_F_incoherent) _raise_if_multiple_groups() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) _raise_if_phase3_incoherent_has_degenerate_channels() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) _raman_activity_display_factor() (PDielec.GUI.SettingsTab.SettingsTab method) _raman_activity_display_metadata() (PDielec.GUI.SettingsTab.SettingsTab method) _raman_intensities() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _RAMAN_JSON (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) _raman_layer_mode_is_selected() (in module PDielec.LayeredRamanCalculator) _raman_layers_for_subdivision() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) _raman_linewidths() (in module PDielec.HelperRoutines) _raman_modes_selected() (in module PDielec.HelperRoutines) _raman_reference (PDielec.GenericOutputReader.GenericOutputReader attribute) _raman_tensors (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _random_complex_invertible() (in module test_A_math_utilities) _random_rotation() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) _random_smatrix() (in module test_C_smatrix) _random_SO3() (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) _random_unitary_2x2() (in module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) _read_acell() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_alat() (PDielec.QEOutputReader.QEOutputReader method) _read_alat2() (PDielec.QEOutputReader.QEOutputReader method) _read_array_dimensions() (PDielec.VaspOutputReader.VaspOutputReader method) _read_band() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_born_charges() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_born_charges_from_born_dat() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_born_charges_from_output() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_cell_parameters() (PDielec.QEOutputReader.QEOutputReader method) _read_cellcontents() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) _read_cellcontentsf() (PDielec.GulpOutputReader.GulpOutputReader method) _read_celldm1() (PDielec.QEOutputReader.QEOutputReader method) _read_chi2_block() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_chi2_dat() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_chi2_output() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_constant_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_convergence() (PDielec.CastepOutputReader.CastepOutputReader method) _read_cpk_coords() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_cpk_lattice_vectors() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_deps_dr() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _read_dielectric() (PDielec.CastepOutputReader.CastepOutputReader method) _read_drude_lorentz_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_dynamical() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_dyng_basis_vectors() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_coordinates() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_dynamical() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_epsilon() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_file() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_header() (PDielec.QEOutputReader.QEOutputReader method) _read_dyng_masses() (PDielec.QEOutputReader.QEOutputReader method) _read_ediff() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_eigenvectors() (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_elastic_constants() (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_electrons() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _read_encut() (PDielec.VaspOutputReader.VaspOutputReader method) _read_energies() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) _read_energies2() (PDielec.CastepOutputReader.CastepOutputReader method) _read_energies3() (PDielec.CastepOutputReader.CastepOutputReader method) _read_energy() (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_energy2() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_energy3() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_energy_cutoff() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _read_epsilon() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_external_pressure() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_force_constants() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _read_forces() (PDielec.VaspOutputReader.VaspOutputReader method) _read_fpsq_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_fractional_coordinates() (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_frequencies() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) _read_hessfreq_dat() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_ibrion() (PDielec.VaspOutputReader.VaspOutputReader method) _read_interpolate1_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_interpolate3_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_interpolate6_model() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_ionic_dielectric() (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_ionspertype() (PDielec.VaspOutputReader.VaspOutputReader method) _read_kpoint_grid() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_kpoints() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _read_lattice() (PDielec.GulpOutputReader.GulpOutputReader method) _read_lattice_vectors() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_lattice_vectors2() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_line() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_magnet() (PDielec.VaspOutputReader.VaspOutputReader method) _read_masses() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_modes() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _read_natom() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_nbands() (PDielec.CastepOutputReader.CastepOutputReader method) _read_nbranches() (PDielec.CastepOutputReader.CastepOutputReader method) _read_nelect() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_newmasses() (PDielec.VaspOutputReader.VaspOutputReader method) _read_nions() (PDielec.QEOutputReader.QEOutputReader method) _read_nlo_susceptibility() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _read_nlo_susceptibility_xml() (PDielec.QEOutputReader.QEOutputReader method) _read_normal_modes() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_ntypat() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_number_of_irreducible_atoms() (PDielec.GulpOutputReader.GulpOutputReader method) _read_occupancy() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_optical_dielectric() (PDielec.GulpOutputReader.GulpOutputReader method) _read_output_eigenvectors() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_output_file() (PDielec.GenericOutputReader.GenericOutputReader method) _read_output_files() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.AimsOutputReader.AimsOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) (PDielec.GenericOutputReader.GenericOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.PhonopyOutputReader.PhonopyOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_potim() (PDielec.VaspOutputReader.VaspOutputReader method) _read_pressure() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _read_pseudoatom() (PDielec.CastepOutputReader.CastepOutputReader method) _read_pspot() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_raman_atomic_polar_tensors() (PDielec.CastepOutputReader.CastepOutputReader method) _read_raman_polar_derivatives() (PDielec.CastepOutputReader.CastepOutputReader method) _read_raman_tensors() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader method) _read_raman_tensors_log() (PDielec.QEOutputReader.QEOutputReader method) _read_raman_tensors_xml() (PDielec.QEOutputReader.QEOutputReader method) _read_raman_tensors_yaml() (PDielec.VaspOutputReader.VaspOutputReader method) _read_skip4() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_species() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_spin() (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_static_dielectric() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.GulpOutputReader.GulpOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_structure() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _read_susceptibility_derivatives() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_temperature() (PDielec.GulpOutputReader.GulpOutputReader method) _read_tens_raman_dat() (PDielec.CrystalOutputReader.CrystalOutputReader method) _read_till_phrase() (PDielec.GenericOutputReader.GenericOutputReader method) _read_total_energy() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_total_number_of_atoms() (PDielec.GulpOutputReader.GulpOutputReader method) _read_typat() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_xml() (PDielec.QEOutputReader.QEOutputReader method) (PDielec.VaspOutputReader.VaspOutputReader method) _read_xred() (PDielec.AbinitOutputReader.AbinitOutputReader method) _read_znucl() (PDielec.AbinitOutputReader.AbinitOutputReader method) _Reader (class in PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) (class in PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) _reader_with_polar_deriv_block() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) _real_eps() (in module test_B_dielectric_tabulated) _rebuild_mode_combo() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) _recalculate_raman_tensors_from_deps_dr() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) _recalculate_raman_tensors_from_susceptibility_derivatives() (PDielec.AbinitOutputReader.AbinitOutputReader method) _reference_value() (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader static method) _refresh_lo_columns() (PDielec.GUI.SettingsTab.SettingsTab method) _remove_mass_weighting() (PDielec.GenericOutputReader.GenericOutputReader method) _REPO (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) _report_rank3_symmetry_discrepancy() (PDielec.GenericOutputReader.GenericOutputReader method) _resolved() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) _resolver_coherence_regime() (in module PDielec.LayeredRamanCalculator) _rotate_degenerate_pair() (in module PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) _rotate_forward_modes() (in module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) _rotate_raman_tensor() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator static method) _rotation() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) _rt_at_normal_incidence() (in module test_E_fresnel) _run() (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI5ScatteringMatrixConsistency method) _run_azimuthal_sweep() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _run_modal_pairs() (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) _Rz() (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) _rz() (in module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator) _scalar_N() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) _scenario() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) _select_all_btn (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _select_all_modes() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _select_finite_raman_layers() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab class method) _selected_mode_indices() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _selection_for_nac_modes() (in module PDielec.GUI.CrystalScenarioTab) _set_combo_to_porto() (in module PDielec.GUI.CrystalScenarioTab) _set_combo_to_setting() (in module PDielec.GUI.CrystalScenarioTab) _set_raman_polar_derivatives() (PDielec.CastepOutputReader.CastepOutputReader method) _setup_single_mode() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) _setup_vacuum_layer() (test_B_layer.TestB3QAndMatrices method) _SHAPE (in module PDielec.Tests.Calculator.test_G_effective_medium) _show_arrows (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) _show_description() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _sigma (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic attribute) _sinc() (in module PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) _SIZE (in module PDielec.Tests.Calculator.test_G_effective_medium) _smatrices_allclose() (in module test_C_smatrix) _spectra (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _spectrum() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) _split_porto_axis() (in module PDielec.GUI.CrystalScenarioTab) _split_porto_polarisations() (in module PDielec.GUI.CrystalScenarioTab) _stack() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) _standalone_inputs() (in module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) _store_nonlinear_optical_susceptibility_pm_per_v() (PDielec.GenericOutputReader.GenericOutputReader method) _store_qe_raman_susceptibility() (PDielec.QEOutputReader.QEOutputReader method) _strength (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic attribute) _subspace_resolver (PDielec.OpticalChannelResolver.OpticalChannelResolver attribute) _SUPPORTED_SCHEMAS (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader attribute) _susceptibility_derivatives (PDielec.AbinitOutputReader.AbinitOutputReader attribute) _symmetric_orthogonalisation() (PDielec.GenericOutputReader.GenericOutputReader method) _symmetrise_cartesian_rank3_tensor() (PDielec.GenericOutputReader.GenericOutputReader method) _symmetrise_nonlinear_optical_susceptibility() (PDielec.GenericOutputReader.GenericOutputReader method) _symmetrise_optical_permittivity() (PDielec.GUI.SettingsTab.SettingsTab method) _symmetrise_oscillator_strengths() (PDielec.GUI.SettingsTab.SettingsTab method) _sync_q_btn (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _sync_q_to_rz() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _synthetic_inputs() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) _tab_with_reader() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) _thick (test_F_incoherent._MockMaterialLayer attribute) _tol_label (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _tol_sb (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) _total_energy() (PDielec.QEOutputReader.QEOutputReader method) _transform_raman_tensors_between_mode_bases() (PDielec.GenericOutputReader.GenericOutputReader class method) _U_TO (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _unproven_raman_masses (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader attribute) _update_lo_table() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _update_modal_final_state_controls() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) _update_plot() (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow method) (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _update_raman_tensors_after_mode_recalculation() (PDielec.AbinitOutputReader.AbinitOutputReader method) (PDielec.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) (PDielec.GenericOutputReader.GenericOutputReader method) (PDielec.QEOutputReader.QEOutputReader method) _update_scenario_line_visibility() (PDielec.GUI.PlottingTab.PlottingTab method) _update_scenario_selection_summary() (PDielec.GUI.PlottingTab.PlottingTab method) _upper_bound_residual() (in module PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) _v0 (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic attribute) _value (test_A_dielectric_constant.TestA2ConstantTensor attribute) _VASP_OUTCAR (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _VASP_RAMAN_TENSORS (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) _vector_from_spins() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) _volume_angstrom (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _volume_au (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) _vs (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) (test_D_material_classes.TestD7TabulatedMaterial attribute) _workbook() (in module PDielec.Tests.General.test_excel_comparison) _Z_mat (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) A a (PDielec.GTMcore.Layer attribute) a_LO (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits attribute) a_TO (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits attribute) ABINIT_OUTPUT (in module PDielec.Tests.Crystal_Raman.test_K_abinit_raman_units) AbinitOutputReader (class in PDielec.AbinitOutputReader) absorption_from_mode_intensities() (in module PDielec.Calculator) ACOUSTIC_THRESHOLD_CM1 (in module PDielec.RamanPolarCalculator) add() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) add_amplitude() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) add_arrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) add_classified() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) add_cylinder() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) add_incoherent_intensity() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) add_layer() (PDielec.GTMcore.System method) add_record() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) add_scenario() (PDielec.GUI.NoteBook.NoteBook method) add_scenario_button_clicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) add_scenario_buttons() (PDielec.GUI.ScenarioTab.ScenarioTab method) add_sphere() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) add_text() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) addAtom() (PDielec.vibanalysis.System method) addDisplacements() (PDielec.vibanalysis.System method) addVibIntensity() (PDielec.vibanalysis.System method) addVibration() (PDielec.vibanalysis.System method) addVibSymmetry() (PDielec.vibanalysis.System method) addVMARD() (PDielec.vibanalysis.Vibration method) addVMBLD() (PDielec.vibanalysis.Vibration method) addVMLD() (PDielec.vibanalysis.Vibration method) addVMP() (PDielec.vibanalysis.Vibration method) ADM (PDielec.vibanalysis.System attribute) Ai (PDielec.GTMcore.Layer attribute) AimsOutputReader (class in PDielec.AimsOutputReader) ambientLightFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) ambientMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) amplitude (PDielec.LayeredRamanCalculator.RamanContribution attribute) (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeRecord attribute) amplitude() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) amplitudes() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) amu (in module PDielec.Constants) analysis (PDielec.vibanalysis.Vibration attribute) AnalysisTab (class in PDielec.GUI.AnalysisTab) analysisTab (PDielec.GUI.NoteBook.NoteBook attribute) angle (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) angle_of_incidence_widget() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) angleAmp() (in module PDielec.vibanalysis) angs2bohr (in module PDielec.Constants) angstrom (in module PDielec.Constants) angular_tolerance_deg (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) animateIC() (in module PDielec.vibanalysis) animateMode() (in module PDielec.vibanalysis) anisotropic_mie_scattering() (in module PDielec.Calculator) App (class in PDielec.GUI.App) app (in module PDielec.GUI.App) (PDielec.GUI.NoteBook.NoteBook attribute) apply_eo_correction() (in module PDielec.RamanPolarCalculator) apply_particle_eo_correction() (in module PDielec.RamanPolarCalculator) apply_porto_notation() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) apply_porto_notation_from_settings() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) approximate_es (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) Arrow (class in PDielec.GUI.OpenGLWidget) arrow_radius_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) arrows (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) Atom (class in PDielec.vibanalysis) atom_labels (PDielec.UnitCell.UnitCell attribute) atom_scaling_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) atom_type_list (PDielec.GenericOutputReader.GenericOutputReader attribute) atomic_charges (PDielec.GulpOutputReader.GulpOutputReader attribute) atomic_masses (PDielec.UnitCell.UnitCell attribute) atomic_number_to_element (in module PDielec.Constants) atoms (PDielec.vibanalysis.System attribute) au2GPa (in module PDielec.Constants) AutoMie_ab() (in module PDielec.Mie) AutoMieQ() (in module PDielec.Mie) average_incoherent_calculator() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) average_masses (in module PDielec.Constants) average_tensor() (in module PDielec.Calculator) averaged_permittivity() (in module PDielec.Calculator) avogadro_si (in module PDielec.Constants) azimuthal (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) azimuthal_rotation_matrix() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) AzimuthalSweepWindow (class in PDielec.GUI.AzimuthalSweepWindow) B background_colour (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) balan() (in module PDielec.Calculator) BASE (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB3ThicknessScaling attribute) baseline_cb (PDielec.GUI.FitterTab.FitterTab attribute) batio3() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) BATIO3_FIXTURE (in module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression) benchmarks (in module PDielec.pdmake) Berreman (PDielec.GTMcore.Layer attribute) bohr_si (in module PDielec.Constants) boltzmann_si (in module PDielec.Constants) bond_cell_background_arrow_buttons (PDielec.GUI.ViewerTab.ViewerTab attribute) bond_cell_background_arrow_names (PDielec.GUI.ViewerTab.ViewerTab attribute) bond_radius_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) bondLength() (in module PDielec.vibanalysis) bonds (PDielec.SuperCell.SuperCell attribute) (PDielec.UnitCell.UnitCell attribute) born_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) born_charges (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) bose_factor() (in module PDielec.RamanSpectrum) branch_index (PDielec.PhononFinalStateResolver.NacBranchData attribute) bruggeman_iter() (in module PDielec.Calculator) bruggeman_minimise() (in module PDielec.Calculator) Bs (PDielec.DielectricFunction.Sellmeier attribute) build_eigvecs_from_normal_modes() (in module PDielec.RamanPolarCalculator) build_polarisation_basis() (in module PDielec.RamanPolarCalculator) build_system() (in module PDielec.Tests.Crystal_Raman.conftest) build_Z_mat() (in module PDielec.RamanPolarCalculator) BULK_PHASE_MATCHED (in module PDielec.PhononFinalStateResolver) buttonBox (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow attribute) (PDielec.GUI.ViewerTab.TransformWindow attribute) C c_const (in module PDielec.GTMcore) cache (PDielec.Materials.MaterialsDataBase attribute) calculate() (PDielec.DielectricFunction.ConstantScalar method) (PDielec.DielectricFunction.ConstantTensor method) (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.DielectricFunction.FPSQ method) (PDielec.DielectricFunction.Sellmeier method) (PDielec.DielectricFunction.Tabulate1 method) (PDielec.DielectricFunction.Tabulate3 method) (PDielec.DielectricFunction.Tabulate6 method) (PDielec.DielectricFunction.TabulateScalar method) (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SettingsTab.SettingsTab method) (PDielec.GUI.ViewerTab.ViewerTab method) calculate_ai() (PDielec.GTMcore.Layer method) calculate_angle() (in module PDielec.Calculator) calculate_bonds() (PDielec.SuperCell.SuperCell method) calculate_bubble_refractive_index() (in module PDielec.Calculator) calculate_centre_of_box() (PDielec.SuperCell.SuperCell method) calculate_centre_of_mass() (in module PDielec.Calculator) (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) calculate_cross_correlation() (in module PDielec.GUI.FitterTab) calculate_crystal_infrared_spectrum() (in module PDielec.HelperRoutines) calculate_crystal_raman_spectrum() (in module PDielec.HelperRoutines) calculate_depolarisation_tensor() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) calculate_dft_permittivity_object() (in module PDielec.HelperRoutines) calculate_distance() (in module PDielec.Calculator) calculate_Efield() (PDielec.GTMcore.ScatteringMatrixSystem method) (PDielec.GTMcore.System method) calculate_energy_distribution() (in module PDielec.Calculator) calculate_epsilon() (PDielec.GTMcore.Layer method) calculate_euler_matrix() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) calculate_gamma() (PDielec.GTMcore.Layer method) calculate_GammaStar() (PDielec.GTMcore.ScatteringMatrixSystem method) (PDielec.GTMcore.System method) calculate_lab_frame_epsilon() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) calculate_mass_weighted_normal_modes() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader method) (PDielec.GenericOutputReader.GenericOutputReader method) calculate_matrices() (PDielec.GTMcore.Layer method) calculate_modal_amplitudes() (PDielec.GTMcore.System method) calculate_mode_intensities() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) calculate_molecular_contents() (PDielec.UnitCell.UnitCell method) calculate_normal_modes() (PDielec.SuperCell.SuperCell method) calculate_normal_modes_and_frequencies() (in module PDielec.Calculator) calculate_permittivity() (in module PDielec.Calculator) calculate_phase3_modal_pair_diagnostic_intensities() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) calculate_phase_positions() (PDielec.GUI.ViewerTab.ViewerTab method) calculate_polar_curves() (in module PDielec.RamanPolarCalculator) calculate_powder_infrared_spectrum() (in module PDielec.HelperRoutines) calculate_powder_raman_spectrum() (in module PDielec.HelperRoutines) calculate_Poynting_Absorption_vs_z() (PDielec.GTMcore.System method) calculate_propagation_exponents() (PDielec.GTMcore.IncoherentAveragePhaseLayer method) (PDielec.GTMcore.IncoherentPhaseLayer method) (PDielec.GTMcore.Layer method) (PDielec.GTMcore.SemiInfiniteLayer method) calculate_propagation_matrix() (PDielec.GTMcore.IncoherentThickLayer method) (PDielec.GTMcore.Layer method) (PDielec.GTMcore.SemiInfiniteLayer method) calculate_q() (PDielec.GTMcore.Layer method) calculate_r_t() (PDielec.GTMcore.ScatteringMatrixSystem method) (PDielec.GTMcore.System method) calculate_refractive_index() (in module PDielec.Calculator) calculate_refractive_index_scalar() (in module PDielec.Calculator) calculate_s() (PDielec.GTMcore.SMatrix method) calculate_scattering_matrices() (PDielec.GTMcore.ScatteringMatrixSystem method) calculate_scattering_matrix() (PDielec.GTMcore.CoherentLayer method) (PDielec.GTMcore.IncoherentThickLayer method) calculate_size_factor() (in module PDielec.Calculator) calculate_spectral_difference() (in module PDielec.GUI.FitterTab) calculate_spectrum() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) calculate_torsion() (in module PDielec.Calculator) calculate_transfer_matrix() (PDielec.GTMcore.Layer method) calculate_xyz() (PDielec.SuperCell.SuperCell method) calculation_required (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) calculationInProgress (PDielec.GUI.FitterTab.FitterTab attribute) canvas (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) CastepOutputReader (class in PDielec.CastepOutputReader) cell (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.Materials.Material attribute) cell_corners (PDielec.GUI.ViewerTab.ViewerTab attribute) cell_edges (PDielec.GUI.ViewerTab.ViewerTab attribute) cell_of_molecules (PDielec.GUI.AnalysisTab.AnalysisTab attribute) cell_radius_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) cell_window_l (PDielec.GUI.MainTab.MainTab attribute) cell_window_w (PDielec.GUI.MainTab.MainTab attribute) centres_of_mass (PDielec.UnitCell.UnitCell attribute) change_greyed_out() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) change_lab_frame_info() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) change_masses() (PDielec.GenericOutputReader.GenericOutputReader method) change_padding() (in module PDielec.pdmake) channels_by_pol (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) check_local_executables() (in module PDielec.pdmake) checkADM() (PDielec.vibanalysis.System method) chi2() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) CHI2_PM_PER_V_TO_REPSILON (in module PDielec.GenericOutputReader) chi2_pm_per_v_to_repsilon() (in module PDielec.GenericOutputReader) cif_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) classify_optical_subspaces() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) classify_phonon_subspaces() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) cleanup_symbol() (in module PDielec.Calculator) close() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) (PDielec.IO.pdielec_io method) closed (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) closeEvent() (PDielec.GUI.App.App method) coerceDType() (in module PDielec.Mie) coherence_group (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeRecord attribute) coherence_regime (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) COHERENCE_REGIMES (in module PDielec.PhononFinalStateResolver) coherent (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer attribute) (PDielec.GTMcore.Layer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) coherent() (in module PDielec.Calculator) coherent_amplitude() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) coherent_calculator() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) COHERENT_EXTERNAL_CHANNEL (in module PDielec.PhononFinalStateResolver) COHERENT_FILM (in module PDielec.PhononFinalStateResolver) coherent_final_state_amplitudes() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) coherent_layers (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) coherent_pair_amplitude() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) CoherentExternalChannelContribution (class in PDielec.PhononFinalStateResolver) CoherentLayer (class in PDielec.GTMcore) collection_angle_rad (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) collection_side (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) colour (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) (PDielec.GUI.OpenGLWidget.Sphere attribute) coloured_buttons_widget (PDielec.GUI.ViewerTab.ViewerTab attribute) coloured_elements_widget (PDielec.GUI.ViewerTab.ViewerTab attribute) columns (PDielec.GUI.SettingsTab.FixedQTableWidget attribute) compare_files() (in module PDielec.pdmake) compare_lines() (in module PDielec.checkcsv) compare_nma_files() (in module PDielec.pdmake) compute_all_sg_permutations() (in module PDielec.Calculator) compute_effective_raman_tensor() (in module PDielec.Calculator) compute_internal_field_tensor() (in module PDielec.Calculator) compute_lo_frequencies() (in module PDielec.RamanPolarCalculator) compute_lo_modes() (in module PDielec.RamanPolarCalculator) compute_modal_fields_at_points() (in module PDielec.OpticalChannelResolver) compute_nac_direction_diagnostics() (in module PDielec.NACDiagnostics) compute_particle_raman_tensor() (in module PDielec.Calculator) compute_powder_raman_intensities() (in module PDielec.Calculator) Constant (class in PDielec.Materials) ConstantScalar (class in PDielec.DielectricFunction) ConstantTensor (class in PDielec.DielectricFunction) construct_projection_operator() (in module PDielec.Calculator) convert_abc_to_unitcell() (PDielec.UnitCell.UnitCell method) convert_abc_to_xyz() (PDielec.UnitCell.UnitCell method) convert_frequency_units() (in module PDielec.GUI.PlottingTab) convert_hkl_to_xyz() (PDielec.UnitCell.UnitCell method) convert_length_units() (in module PDielec.UnitCell) convert_transform() (PDielec.GUI.ViewerTab.ViewerTab method) convert_unitcell_to_abc() (PDielec.UnitCell.UnitCell method) convert_xyz_to_abc() (PDielec.UnitCell.UnitCell method) convert_xyz_to_integer_abc() (PDielec.UnitCell.UnitCell method) copy_selection_to_clipboard() (PDielec.GUI.SettingsTab.FixedQTableWidget method) coulomb (in module PDielec.Constants) covalent_radii (in module PDielec.Constants) create_arrays() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) create_hkl_tab_entry() (PDielec.GUI.ViewerTab.ViewerTab method) create_images() (PDielec.SuperCell.SuperCell method) create_intensity_table() (PDielec.GUI.SettingsTab.SettingsTab method) create_tool_bar() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) create_tool_bar_delete_button() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) create_tool_bar_move_down_button() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) create_tool_bar_move_up_button() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) create_transform_tab_entry() (PDielec.GUI.ViewerTab.ViewerTab method) cross_correlation_le (PDielec.GUI.FitterTab.FitterTab attribute) crossover (in module PDielec.Mie) crystal_density() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) crystal_permittivity (PDielec.GUI.SettingsTab.SettingsTab attribute) crystal_volume (PDielec.DielectricFunction.DFT attribute) CrystalOutputReader (class in PDielec.CrystalOutputReader) CrystalPermittivity (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) CrystalPermittivityObject (PDielec.GUI.SettingsTab.SettingsTab attribute) CrystalScenarioTab (class in PDielec.GUI.CrystalScenarioTab) Cs (PDielec.DielectricFunction.Sellmeier attribute) current_mass_definition_index (PDielec.GUI.SettingsTab.SettingsTab attribute) current_orientation (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) current_phase (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) currentScenarioTab (PDielec.GUI.NoteBook.NoteBook attribute) Cylinder (class in PDielec.GUI.OpenGLWidget) cylinder_slices (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) cylinder_stacks (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) cylinders (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) D d (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules attribute) d2byamuang2 (in module PDielec.Constants) D_BASE (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) D_LAYER (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) (in module PDielec.Tests.Crystal_Raman.test_E_frequency) (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) D_PLATEAU_1 (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation attribute) D_PLATEAU_2 (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation attribute) D_THIN (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl attribute) D_TOTAL (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance attribute) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI6SubdivisionInvariance attribute) DATA (in module PDielec.Tests.Crystal_Raman.test_X_native_abinit_eo) DataBase (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) database_le (PDielec.GUI.ScenarioTab.ScenarioTab attribute) database_le_label (PDielec.GUI.ScenarioTab.ScenarioTab attribute) de_ion (PDielec.CastepOutputReader.CastepOutputReader attribute) debug (in module PDielec.pdmake) (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.GUI.App.App attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) debye (in module PDielec.Constants) default_symmetrise_optical_permittivity (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) define_lights() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) define_orientations() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) define_surface_orientations() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) degenerate_modes() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) degenerate_pair() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) del_layer() (PDielec.GTMcore.System method) delete() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) delete_all_scenarios() (PDielec.GUI.NoteBook.NoteBook method) delete_arrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) delete_cylinders() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) delete_layer() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) delete_scenario() (PDielec.GUI.NoteBook.NoteBook method) delete_scenario_button_clicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) delete_spheres() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) delete_texts() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) Delta (PDielec.GTMcore.Layer attribute) density (PDielec.Materials.Material attribute) depth_integration (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) DEPTH_INTEGRATION_COHERENT (in module PDielec.LayeredRamanCalculator) DEPTH_INTEGRATION_INCOHERENT (in module PDielec.LayeredRamanCalculator) DEPTH_INTEGRATION_OPTIONS (in module PDielec.LayeredRamanCalculator) detected_channel_key (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) detected_pol (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) determine_euler_angles() (in module PDielec.Calculator) DFT (class in PDielec.DielectricFunction) dielectric_contributions_from_drude() (PDielec.DielectricFunction.DielectricFunction method) dielectric_contributions_from_modes() (PDielec.DielectricFunction.DielectricFunction method) dielectricFlag (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) DielectricFunction (class in PDielec.DielectricFunction) diffuseLightFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) diffuseMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) direction (PDielec.GUI.OpenGLWidget.Arrow attribute) direction_from_shape() (in module PDielec.Calculator) directory (PDielec.GUI.MainTab.MainTab attribute) DISCARDED_INTERNAL_COMPONENT (in module PDielec.PhononFinalStateResolver) DiscardedInternalComponent (class in PDielec.PhononFinalStateResolver) dk (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits attribute) dr_max (PDielec.CastepOutputReader.CastepOutputReader attribute) draw_arrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) draw_cylinders() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) draw_layer_table() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) draw_layer_widget() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) draw_layer_widget_line1() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) draw_layer_widget_line2() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) draw_layer_widget_line3() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) draw_spheres() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) draw_texts() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) draw_uvw_info() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) drude (PDielec.DielectricFunction.DFT attribute) drude_plasma (PDielec.DielectricFunction.DFT attribute) drude_sigma (PDielec.DielectricFunction.DFT attribute) DrudeLorentz (class in PDielec.DielectricFunction) (class in PDielec.Materials) E e_x (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) e_y (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) e_z (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) eckart (PDielec.GenericOutputReader.GenericOutputReader attribute) eckart_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) editDisplacements() (PDielec.vibanalysis.Vibration method) edited_masses (PDielec.GenericOutputReader.GenericOutputReader attribute) editIntensity() (PDielec.vibanalysis.Vibration method) elastic_constant_tensor (PDielec.GulpOutputReader.GulpOutputReader attribute) elastic_constants (PDielec.GenericOutputReader.GenericOutputReader attribute) electron_mass_si (in module PDielec.Constants) electrons (PDielec.GenericOutputReader.GenericOutputReader attribute) element_coloured_buttons (PDielec.GUI.ViewerTab.ViewerTab attribute) element_coloured_hbox (PDielec.GUI.ViewerTab.ViewerTab attribute) element_colours (PDielec.GUI.ViewerTab.ViewerTab attribute) element_masses_tw (PDielec.GUI.SettingsTab.SettingsTab attribute) element_names (PDielec.GUI.ViewerTab.ViewerTab attribute) (PDielec.UnitCell.UnitCell attribute) element_radii (PDielec.GUI.AnalysisTab.AnalysisTab attribute) element_radii_tw (PDielec.GUI.AnalysisTab.AnalysisTab attribute) element_to_atomic_number (in module PDielec.Constants) elemental_colours (in module PDielec.Constants) elementary_charge_si (in module PDielec.Constants) end (PDielec.IO.pdielec_io attribute) energiesDFT (PDielec.GenericOutputReader.GenericOutputReader attribute) energiesDFT_disp (PDielec.GenericOutputReader.GenericOutputReader attribute) energy_cutoff (PDielec.GenericOutputReader.GenericOutputReader attribute) enterEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) eps0 (in module PDielec.GTMcore) eps_optical (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) eps_phonon (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) epsilon (PDielec.GTMcore.Layer attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) epsilon_0_si (in module PDielec.Constants) epsilon_infinity (PDielec.DielectricFunction.DielectricFunction attribute) epsilon_tensor_function (PDielec.GTMcore.Layer attribute) euler (PDielec.GTMcore.Layer attribute) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) euler_inverse (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) euler_rotation() (in module PDielec.Calculator) euler_rotation_matrix() (in module PDielec.Calculator) exact_inv_2x2() (in module PDielec.GTMcore) exact_inv_3x3() (in module PDielec.GTMcore) exact_inv_4x4() (in module PDielec.GTMcore) experimental_file_has_been_read (PDielec.GUI.FitterTab.FitterTab attribute) experimental_frequencies (PDielec.GUI.FitterTab.FitterTab attribute) experimental_spectrum (PDielec.GUI.FitterTab.FitterTab attribute) ExperimentOutputReader (class in PDielec.ExperimentOutputReader) exponent_errors (PDielec.GTMcore.Layer attribute) exponent_threshold (PDielec.GTMcore.Layer attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) External (class in PDielec.Materials) external_momentum_transfer() (PDielec.OpticalChannelResolver.OpticalChannelResolver method) F f_base (test_E_fresnel.TestE2FabryPerotLayer attribute) field (PDielec.OpticalChannelResolver.OpticalChannel attribute) field_setup() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) figure (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) file_descriptor (PDielec.GenericOutputReader.GenericOutputReader attribute) file_le (PDielec.GUI.MainTab.MainTab attribute) filename (PDielec.IO.pdielec_io attribute) filename_le (PDielec.GUI.ViewerTab.ViewerTab attribute) final_energies_without_entropy (PDielec.GenericOutputReader.GenericOutputReader attribute) final_energy_without_entropy (PDielec.GenericOutputReader.GenericOutputReader attribute) final_free_energies (PDielec.GenericOutputReader.GenericOutputReader attribute) final_free_energy (PDielec.GenericOutputReader.GenericOutputReader attribute) final_state (PDielec.PhononFinalStateResolver.ResolvedFinalState attribute) final_state_amplitudes() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) FINAL_STATE_BULK_PHASE_MATCHED (in module PDielec.LayeredRamanCalculator) final_state_key (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeRecord attribute) final_state_key() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) FINAL_STATE_LOCAL_INCOHERENT (in module PDielec.LayeredRamanCalculator) final_state_model (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) FINAL_STATE_MODEL_OPTIONS (in module PDielec.LayeredRamanCalculator) FinalState (class in PDielec.PhononFinalStateResolver) find_delimiter() (in module PDielec.GUI.FitterTab) find_lcd() (PDielec.UnitCell.UnitCell method) find_number_of_atoms() (in module PDielec.aims_pdielec_born) find_program_from_name() (in module PDielec.Utilities) find_root_directory() (in module PDielec.pdmake) find_symmetry() (PDielec.UnitCell.UnitCell method) fine_structure (in module PDielec.Constants) FiniteFieldOutputReader (class in PDielec.FiniteFieldOutputReader) FitterTab (class in PDielec.GUI.FitterTab) fitterTab (PDielec.GUI.NoteBook.NoteBook attribute) fitting_button_clicked() (PDielec.GUI.FitterTab.FitterTab method) fitting_type_cb (PDielec.GUI.FitterTab.FitterTab attribute) fitting_type_definitions (PDielec.GUI.FitterTab.FitterTab attribute) fittingButton (PDielec.GUI.FitterTab.FitterTab attribute) FixedQTableWidget (class in PDielec.GUI.SettingsTab) FIXTURE (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) fmax (PDielec.CastepOutputReader.CastepOutputReader attribute) fold_cell() (PDielec.UnitCell.UnitCell method) form (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) format (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) FPSQ (class in PDielec.DielectricFunction) (class in PDielec.Materials) fractional_coordinates (PDielec.UnitCell.UnitCell attribute) freq_max_cm1 (PDielec.Materials._ClampedPermittivity attribute) frequencies (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) frequencies_cm1 (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) frequencies_have_been_edited (PDielec.GUI.SettingsTab.SettingsTab attribute) frequencies_window (PDielec.GUI.MainTab.MainTab attribute) frequencies_window_l (PDielec.GUI.MainTab.MainTab attribute) frequency (PDielec.LayeredRamanCalculator.RamanContribution attribute) (PDielec.vibanalysis.Vibration attribute) frequency_cm1 (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) (PDielec.PhononFinalStateResolver.FinalState attribute) (PDielec.PhononFinalStateResolver.NacBranchData attribute) (PDielec.PhononFinalStateResolver.PhononSubspace attribute) frequency_le (PDielec.GUI.ViewerTab.ViewerTab attribute) frequency_length (PDielec.GUI.PlottingTab.PlottingTab attribute) frequency_scaling_factor_sb (PDielec.GUI.FitterTab.FitterTab attribute) frequency_scaling_le (PDielec.GUI.FitterTab.FitterTab attribute) frequency_units (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) from_records() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator class method) function() (PDielec.DielectricFunction.DielectricFunction method) funits_cb (PDielec.GUI.PlottingTab.PlottingTab attribute) G gamma (PDielec.GTMcore.Layer attribute) Gamma (PDielec.GTMcore.System attribute) GammaStar (PDielec.GTMcore.System attribute) general_R() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) generate_layer_settings() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) GenericOutputReader (class in PDielec.GenericOutputReader) geo (PDielec.vibanalysis.System attribute) geomsteps (PDielec.GenericOutputReader.GenericOutputReader attribute) get_active_layer_depth() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.ScenarioTab.ScenarioTab method) get_all_layers() (PDielec.GTMcore.System method) get_atom_labels() (PDielec.UnitCell.UnitCell method) get_atomic_masses() (PDielec.UnitCell.UnitCell method) get_atomic_numbers() (PDielec.UnitCell.UnitCell method) get_azimuthal() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_bond_angles() (PDielec.UnitCell.UnitCell method) get_bonds() (PDielec.UnitCell.UnitCell method) get_bounding_box() (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) get_cell() (PDielec.Materials.Material method) get_crystal_density() (PDielec.GenericOutputReader.GenericOutputReader method) get_crystal_permittivity() (PDielec.GUI.SettingsTab.SettingsTab method) get_crystal_permittivity_object() (PDielec.GUI.SettingsTab.SettingsTab method) get_density() (PDielec.Materials.Material method) (PDielec.UnitCell.UnitCell method) get_dielectric_layer_index() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) get_element_names() (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) get_file_name() (PDielec.Materials.MaterialsDataBase method) get_frequencies() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) get_full_file_name() (PDielec.GUI.MainTab.MainTab method) get_highest_frequency() (PDielec.DielectricFunction.DielectricFunction method) get_hkl() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_incoherent_option() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_information() (PDielec.Materials.Material method) get_lab_frame() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_layer() (PDielec.GTMcore.System method) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) get_layers_boundaries() (PDielec.GTMcore.System method) get_lowest_frequency() (PDielec.DielectricFunction.DielectricFunction method) get_material() (in module PDielec.HelperRoutines) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.MaterialsDataBase method) get_material_from_data_base() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) get_name() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) get_no_calculations_required() (PDielec.GUI.ScenarioTab.ScenarioTab method) get_nonlinear_optical_susceptibility() (PDielec.GenericOutputReader.GenericOutputReader method) get_number_of_atoms() (PDielec.UnitCell.UnitCell method) get_number_of_calculations_required() (PDielec.GUI.PlottingTab.PlottingTab method) get_number_of_molecules() (PDielec.UnitCell.UnitCell method) get_optical_permittivity() (PDielec.Materials.Material method) get_oscillator_strengths() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) get_permittivity_function() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) (test_F_incoherent._MockMaterialLayer method) get_permittivity_object() (PDielec.Materials.Material method) get_phase_shift() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (test_F_incoherent._MockMaterialLayer method) get_pool() (in module PDielec.Calculator) get_raman_tensors() (PDielec.GenericOutputReader.GenericOutputReader method) get_reader() (in module PDielec.Utilities) get_relative_file_name() (PDielec.GUI.MainTab.MainTab method) get_result() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) get_results() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) get_scenarios_to_plot() (PDielec.GUI.PlottingTab.PlottingTab method) get_sheet_names() (PDielec.Materials.MaterialsDataBase method) get_sigmas() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) get_spatial_permittivity() (PDielec.GTMcore.System method) get_species() (PDielec.GenericOutputReader.GenericOutputReader method) (PDielec.UnitCell.UnitCell method) get_substrate() (PDielec.GTMcore.System method) get_superstrate() (PDielec.GTMcore.System method) get_thickness() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_thickness_in_metres() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (test_F_incoherent._MockMaterialLayer method) get_thickness_unit() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) get_toggle_state() (PDielec.GUI.ViewerTab.ViewerTab method) get_torsions() (PDielec.UnitCell.UnitCell method) get_total_number_of_frequency_calculations() (PDielec.GUI.PlottingTab.PlottingTab method) get_transform() (PDielec.GUI.ViewerTab.TransformWindow method) get_unit_cell() (PDielec.GenericOutputReader.GenericOutputReader method) get_volume() (PDielec.UnitCell.UnitCell method) gif_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) glintMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) global_azimuthal_widget() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) group_degenerate_modes() (in module PDielec.GUI.AzimuthalSweepWindow) (in module PDielec.NACDiagnostics) group_key (PDielec.LayeredRamanCalculator.RamanContribution attribute) grouped_amplitudes() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) gtm_methods (in module PDielec.GUI.CrystalScenarioTab) (in module PDielec.HelperRoutines) guess_primitive_transform() (PDielec.UnitCell.UnitCell method) GulpOutputReader (class in PDielec.GulpOutputReader) H hartree (in module PDielec.Constants) hartree2ev (in module PDielec.Constants) hbar_si (in module PDielec.Constants) height (PDielec.GUI.App.App attribute) (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) hertz (in module PDielec.Constants) hessian (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) hessian_symmetrisation (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) hkl (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) hkl_spin_boxes() (PDielec.GUI.ViewerTab.ViewerTab method) hkl_tab_entry (PDielec.GUI.ViewerTab.ViewerTab attribute) hodrick_prescott_filter() (in module PDielec.Calculator) hpfilter_lambda_sb (PDielec.GUI.FitterTab.FitterTab attribute) I image_filename (PDielec.GUI.ViewerTab.ViewerTab attribute) image_size (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) imageList (PDielec.SuperCell.SuperCell attribute) imageSpecifier (PDielec.SuperCell.SuperCell attribute) imap() (PDielec.Tests.Crystal_Raman.test_W_review_regressions.InlinePool method) incident_angle_rad (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) incident_pol (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) INCOHERENT_DEPTH (in module PDielec.PhononFinalStateResolver) incoherent_options (in module PDielec.GUI.CrystalScenarioTab) inCoherentAveragePhase (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer attribute) (PDielec.GTMcore.Layer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) IncoherentAveragePhaseLayer (class in PDielec.GTMcore) inCoherentIntensity (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer attribute) (PDielec.GTMcore.Layer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) IncoherentIntensityLayer (class in PDielec.GTMcore) incoherentOption (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) inCoherentPhase (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer attribute) (PDielec.GTMcore.Layer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) IncoherentPhaseLayer (class in PDielec.GTMcore) inCoherentThick (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer attribute) (PDielec.GTMcore.Layer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) IncoherentThickLayer (class in PDielec.GTMcore) independent_yaxes_cb (PDielec.GUI.FitterTab.FitterTab attribute) index (PDielec.IO.pdielec_io attribute) indices (PDielec.PhononFinalStateResolver.OpticalSubspace attribute) (PDielec.PhononFinalStateResolver.PhononSubspace attribute) infrared_intensities() (in module PDielec.Calculator) initialise_atr_gui() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_atr_settings() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_complex_diagonal_tensor() (in module PDielec.Calculator) initialise_diagonal_tensor() (in module PDielec.Calculator) initialise_ellipsoid_depolarisation_matrix() (in module PDielec.Calculator) initialise_infrared_gui() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_infrared_settings() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_needle_depolarisation_matrix() (in module PDielec.Calculator) initialise_plate_depolarisation_matrix() (in module PDielec.Calculator) initialise_raman_gui() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_raman_settings() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) initialise_sphere_depolarisation_matrix() (in module PDielec.Calculator) initialise_unit_tensor() (in module PDielec.Calculator) InitialiseVaOpts() (in module PDielec.vibanalysis) initialize_sys() (PDielec.GTMcore.System method) initializeGL() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) InlinePool (class in PDielec.Tests.Crystal_Raman.test_W_review_regressions) inner (PDielec.Materials._ClampedPermittivity attribute) inputs() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) install() (in module PDielec.pdmake) intcoords (PDielec.vibanalysis.System attribute) intensities (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) intensities() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) intensity (PDielec.LayeredRamanCalculator.RamanContribution attribute) intensity_for_modes() (in module PDielec.RamanPolarCalculator) interpolatei (PDielec.DielectricFunction.Tabulate1 attribute) (PDielec.DielectricFunction.Tabulate3 attribute) (PDielec.DielectricFunction.Tabulate6 attribute) (PDielec.DielectricFunction.TabulateScalar attribute) interpolater (PDielec.DielectricFunction.Tabulate1 attribute) (PDielec.DielectricFunction.Tabulate3 attribute) (PDielec.DielectricFunction.Tabulate6 attribute) (PDielec.DielectricFunction.TabulateScalar attribute) intIR (PDielec.vibanalysis.Vibration attribute) intRaman (PDielec.vibanalysis.Vibration attribute) invert() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) ionic_permittivity() (in module PDielec.Calculator) ions_per_type (PDielec.GenericOutputReader.GenericOutputReader attribute) is_coherent() (PDielec.GTMcore.Layer method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) is_dielectric() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) is_float() (in module PDielec.GUI.FitterTab) is_near_zero_q() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) is_polar_mode() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) is_scalar (PDielec.Materials._ClampedPermittivity attribute) is_scalar() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) is_tensor() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) is_this_a_frequency_unit() (in module PDielec.GUI.PlottingTab) isfloat() (in module PDielec.checkcsv) iso_eps() (in module PDielec.Tests.Crystal_Raman.conftest) isotope_masses (in module PDielec.Constants) isotopic_masses (in module PDielec.Constants) isScalarFunction (PDielec.DielectricFunction.ConstantScalar attribute) (PDielec.DielectricFunction.ConstantTensor attribute) (PDielec.DielectricFunction.DFT attribute) (PDielec.DielectricFunction.DielectricFunction attribute) (PDielec.DielectricFunction.DrudeLorentz attribute) (PDielec.DielectricFunction.FPSQ attribute) (PDielec.DielectricFunction.Sellmeier attribute) (PDielec.DielectricFunction.Tabulate1 attribute) (PDielec.DielectricFunction.Tabulate3 attribute) (PDielec.DielectricFunction.Tabulate6 attribute) (PDielec.DielectricFunction.TabulateScalar attribute) iterations (PDielec.GenericOutputReader.GenericOutputReader attribute) iterations_sb (PDielec.GUI.FitterTab.FitterTab attribute) J jk_shift (PDielec.GTMcore.Layer attribute) jmol_elemental_colours (in module PDielec.Constants) joule (in module PDielec.Constants) K key (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.FinalState attribute) keyPressEvent() (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.OpenGLWidget.OpenGLWidget method) (PDielec.GUI.SettingsTab.FixedQTableWidget method) Ki (PDielec.GTMcore.Layer attribute) kind (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.DiscardedInternalComponent attribute) (PDielec.PhononFinalStateResolver.ResolvedFinalState attribute) kpoint_grid (PDielec.GenericOutputReader.GenericOutputReader attribute) kpoints (PDielec.GenericOutputReader.GenericOutputReader attribute) kz_reference (PDielec.PhononFinalStateResolver.OpticalSubspace attribute) L L_bulk (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits attribute) L_sphere (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) labframe (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) labframe_w (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) lag (PDielec.GUI.FitterTab.FitterTab attribute) lag_frequency_le (PDielec.GUI.FitterTab.FitterTab attribute) largest_exponent (PDielec.GTMcore.Layer attribute) LASER (in module PDielec.Tests.Crystal_Raman.test_B_single_layer) (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) (in module PDielec.Tests.Crystal_Raman.test_E_frequency) (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) LASER_CM1 (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift attribute) laser_frequency_cm1 (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) lastButtonPressed (PDielec.GUI.FitterTab.FitterTab attribute) lattice (PDielec.UnitCell.UnitCell attribute) Layer (class in PDielec.GTMcore) layer (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow attribute) layer_coherence_group (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) layer_index (PDielec.LayeredRamanCalculator.RamanLayer attribute) (PDielec.OpticalChannelResolver.OpticalChannel attribute) LayeredRamanCalculator (class in PDielec.LayeredRamanCalculator) layers (PDielec.GTMcore.System attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) layout (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow attribute) (PDielec.GUI.ViewerTab.TransformWindow attribute) left (PDielec.GUI.App.App attribute) legend_le (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) legends (PDielec.GUI.PlottingTab.PlottingTab attribute) light_positions (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) light_switches (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) light_switches_cb (PDielec.GUI.ViewerTab.ViewerTab attribute) lightingOn (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) lights (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) linearAttenuation (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) LINEWIDTH_CM1 (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) linewidth_cm1 (PDielec.PhononFinalStateResolver.FinalState attribute) (PDielec.PhononFinalStateResolver.NacBranchData attribute) linewidths_cm1 (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) local_intensity (PDielec.LayeredRamanCalculator.RamanContribution attribute) (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeRecord attribute) logger (in module PDielec.AbinitOutputReader) (in module PDielec.aims_pdielec_born) (in module PDielec.AimsOutputReader) (in module PDielec.Calculator) (in module PDielec.CastepOutputReader) (in module PDielec.checkcsv) (in module PDielec.checkexcel) (in module PDielec.Constants) (in module PDielec.CrystalOutputReader) (in module PDielec.DielectricFunction) (in module PDielec.ExperimentOutputReader) (in module PDielec.FiniteFieldOutputReader) (in module PDielec.GenericOutputReader) (in module PDielec.graphdatagenerator) (in module PDielec.GTMcore) (in module PDielec.GUI.AnalysisTab) (in module PDielec.GUI.App) (in module PDielec.GUI.CrystalScenarioTab) (in module PDielec.GUI.FitterTab) (in module PDielec.GUI.MainTab) (in module PDielec.GUI.NoteBook) (in module PDielec.GUI.OpenGLWidget) (in module PDielec.GUI.PlottingTab) (in module PDielec.GUI.PowderScenarioTab) (in module PDielec.GUI.RamanPolarWindow) (in module PDielec.GUI.ScenarioTab) (in module PDielec.GUI.SettingsTab) (in module PDielec.GUI.SingleCrystalLayer) (in module PDielec.GUI.SpreadSheetManager) (in module PDielec.GUI.ViewerTab) (in module PDielec.GulpOutputReader) (in module PDielec.HelperRoutines) (in module PDielec.LayeredRamanCalculator) (in module PDielec.Materials) (in module PDielec.p1reader) (in module PDielec.p2cif) (in module PDielec.pdcompare) (in module PDielec.pdgui) (in module PDielec.pdmake) (in module PDielec.PhononFinalStateResolver) (in module PDielec.phonopy_pdielec_born) (in module PDielec.PhonopyOutputReader) (in module PDielec.pickled_reader) (in module PDielec.Plotter) (in module PDielec.preader) (in module PDielec.PrimitiveCell) (in module PDielec.QEOutputReader) (in module PDielec.RamanSpectrum) (in module PDielec.SuperCell) (in module PDielec.UnitCell) (in module PDielec.Utilities) (in module PDielec.VaspOutputReader) longitudinal_modes() (in module PDielec.Calculator) lorentzian_broaden() (in module PDielec.LayeredRamanCalculator) LowFrequencyMie_ab() (in module PDielec.Mie) LowFrequencyMieQ() (in module PDielec.Mie) M M (PDielec.GTMcore.Layer attribute) magnetization (PDielec.GenericOutputReader.GenericOutputReader attribute) main() (in module PDielec.aims_pdielec_born) (in module PDielec.checkcsv) (in module PDielec.checkexcel) (in module PDielec.graphdatagenerator) (in module PDielec.p1reader) (in module PDielec.p2cif) (in module PDielec.pdcompare) (in module PDielec.pdgui) (in module PDielec.pdmake) (in module PDielec.phonopy_pdielec_born) (in module PDielec.pickled_reader) (in module PDielec.preader) (in module PDielec.vibanalysis) MainTab (class in PDielec.GUI.MainTab) mainTab (PDielec.GUI.NoteBook.NoteBook attribute) make_layer() (in module PDielec.Tests.Crystal_Raman.conftest) make_raman_layer() (in module PDielec.Tests.Crystal_Raman.conftest) make_reader() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) makeADM() (PDielec.vibanalysis.System method) makeGeo() (PDielec.vibanalysis.System method) makeIC() (in module PDielec.vibanalysis) manage (PDielec.GenericOutputReader.GenericOutputReader attribute) map_nac_branch() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) mass (PDielec.vibanalysis.Atom attribute) mass_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) mass_definition_options (PDielec.GUI.SettingsTab.SettingsTab attribute) mass_dictionary() (PDielec.GenericOutputReader.GenericOutputReader method) mass_weighted_normal_modes (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) masses (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) masses_dictionary (PDielec.GUI.SettingsTab.SettingsTab attribute) masses_per_type (PDielec.GenericOutputReader.GenericOutputReader attribute) massWeightS() (PDielec.vibanalysis.System method) massWeightVibrations() (PDielec.vibanalysis.System method) matching_tolerance_deg (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) Material (class in PDielec.Materials) material (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) material_names (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) MaterialsDataBase (class in PDielec.Materials) matrix (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) MatrixElements() (in module PDielec.Mie) max_col (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) max_row (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) maximum_displacement_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) maxwell() (in module PDielec.Calculator) maxwell_garnett() (in module PDielec.HelperRoutines) maxwell_sihvola() (in module PDielec.Calculator) message (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow attribute) (PDielec.GUI.ViewerTab.TransformWindow attribute) metre (in module PDielec.Constants) Mie_ab() (in module PDielec.Mie) Mie_cd() (in module PDielec.Mie) Mie_Lognormal() (in module PDielec.Mie) mie_scattering() (in module PDielec.Calculator) Mie_SD() (in module PDielec.Mie) MiePiTau() (in module PDielec.Mie) MieQ() (in module PDielec.Mie) MieQ_withDiameterRange() (in module PDielec.Mie) MieQ_withSizeParameterRange() (in module PDielec.Mie) MieQ_withWavelengthRange() (in module PDielec.Mie) MieS1S2() (in module PDielec.Mie) min_nac_overlap (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) modal_fields (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) MODAL_PAIR_COHERENT_ALL (in module PDielec.LayeredRamanCalculator) modal_pair_combination (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) MODAL_PAIR_GROUP_Q (in module PDielec.LayeredRamanCalculator) MODAL_PAIR_INCOHERENT (in module PDielec.LayeredRamanCalculator) MODAL_PAIR_OPTIONS (in module PDielec.LayeredRamanCalculator) modal_pair_use_nac (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) modal_pairs (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) mode_cb (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) mode_energies (PDielec.GUI.AnalysisTab.AnalysisTab attribute) mode_frequencies (PDielec.DielectricFunction.DFT attribute) mode_idx (PDielec.LayeredRamanCalculator.RamanContribution attribute) mode_indices (PDielec.OpticalChannelResolver.OpticalChannel attribute) mode_list (PDielec.DielectricFunction.DFT attribute) mode_oscillator_strengths (PDielec.DielectricFunction.DFT attribute) mode_sigmas (PDielec.DielectricFunction.DFT attribute) modes_fitted (PDielec.GUI.FitterTab.FitterTab attribute) modes_selected (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) (PDielec.LayeredRamanCalculator.RamanLayer attribute) modeStr() (in module PDielec.vibanalysis) module PDielec PDielec.AbinitOutputReader PDielec.aims_pdielec_born PDielec.AimsOutputReader PDielec.Calculator PDielec.CastepOutputReader PDielec.checkcsv PDielec.checkexcel PDielec.Constants PDielec.CrystalOutputReader PDielec.DielectricFunction PDielec.ExperimentOutputReader PDielec.FiniteFieldOutputReader PDielec.GenericOutputReader PDielec.graphdatagenerator PDielec.GTMcore PDielec.GUI PDielec.GUI.AnalysisTab PDielec.GUI.App PDielec.GUI.AzimuthalSweepWindow PDielec.GUI.CrystalScenarioTab PDielec.GUI.FitterTab PDielec.GUI.MainTab PDielec.GUI.NoteBook PDielec.GUI.OpenGLWidget PDielec.GUI.PlottingTab PDielec.GUI.PowderScenarioTab PDielec.GUI.RamanPolarWindow PDielec.GUI.ScenarioTab PDielec.GUI.SettingsTab PDielec.GUI.SingleCrystalLayer PDielec.GUI.SpreadSheetManager PDielec.GUI.ViewerTab PDielec.GulpOutputReader PDielec.HelperRoutines PDielec.IO PDielec.LayeredRamanCalculator PDielec.Materials PDielec.Mie PDielec.NACDiagnostics PDielec.OpticalChannelResolver PDielec.p1reader PDielec.p2cif PDielec.pdcompare PDielec.pdgui PDielec.pdmake PDielec.PhononFinalStateResolver PDielec.phonopy_pdielec_born PDielec.PhonopyOutputReader PDielec.pickled_reader PDielec.Plotter PDielec.preader PDielec.PrimitiveCell PDielec.QEOutputReader PDielec.RamanAmplitudeAccumulator PDielec.RamanGeometry PDielec.RamanPolarCalculator PDielec.RamanSpectrum PDielec.SuperCell PDielec.Tests PDielec.Tests.Calculator PDielec.Tests.Calculator.test_A_tensor_utilities PDielec.Tests.Calculator.test_B_geometry PDielec.Tests.Calculator.test_C_depolarisation PDielec.Tests.Calculator.test_D_permittivity_conversions PDielec.Tests.Calculator.test_E_euler_angles PDielec.Tests.Calculator.test_F_normal_modes PDielec.Tests.Calculator.test_G_effective_medium PDielec.Tests.Calculator.test_H_absorption_spectrum PDielec.Tests.Calculator.test_I_raman_mass_normalization PDielec.Tests.Crystal_Raman PDielec.Tests.Crystal_Raman.conftest PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra PDielec.Tests.Crystal_Raman.test_B_single_layer PDielec.Tests.Crystal_Raman.test_C_layered_consistency PDielec.Tests.Crystal_Raman.test_D_reciprocity PDielec.Tests.Crystal_Raman.test_E_frequency PDielec.Tests.Crystal_Raman.test_F_complex_values PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator PDielec.Tests.Crystal_Raman.test_H_depth_integration PDielec.Tests.Crystal_Raman.test_I_modal_pairs PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction PDielec.Tests.Crystal_Raman.test_K_abinit_raman_units PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle PDielec.Tests.Crystal_Raman.test_M_finite_field_reader PDielec.Tests.Crystal_Raman.test_M_porto_notation PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression PDielec.Tests.Crystal_Raman.test_W_review_regressions PDielec.Tests.Crystal_Raman.test_X_native_abinit_eo PDielec.Tests.General PDielec.Tests.General.test_azimuthal_plot_compatibility PDielec.Tests.General.test_cli_release_smoke PDielec.Tests.General.test_excel_comparison PDielec.Tests.General.test_experiment_reader_defaults PDielec.Tests.General.test_gui_program_names PDielec.Tests.General.test_pdmake_arguments PDielec.Tests.Powder_Raman PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra PDielec.Tests.Powder_Raman.test_B_local_field_sphere PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation PDielec.Tests.Powder_Raman.test_E_orientation_averaging PDielec.Tests.Powder_Raman.test_I_numerical_stability PDielec.Tests.Powder_Raman.test_J_reader_conventions PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor PDielec.Tests.Powder_Raman.test_L_spreadsheet_units PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression PDielec.Tests.Powder_Raman.test_N_missing_polar_data PDielec.UnitCell PDielec.Utilities PDielec.VaspOutputReader PDielec.vibanalysis test_A_dielectric_constant test_A_fundamental_constants test_A_length_units test_A_math_utilities test_B_derived_constants test_B_dielectric_tabulated test_B_lattice test_B_layer test_C_coordinates test_C_dielectric_lorentzian test_C_smatrix test_C_unit_conversions test_D_element_data test_D_material_classes test_D_system test_D_volume_density test_E_database test_E_fresnel test_E_symmetry test_F_incoherent test_F_molecular test_G_coordinate_io test_H_cif molar_cb (PDielec.GUI.PlottingTab.PlottingTab attribute) molar_cb_current_index (PDielec.GUI.PlottingTab.PlottingTab attribute) molar_definitions (PDielec.GUI.PlottingTab.PlottingTab attribute) molar_gas_si (in module PDielec.Constants) molecule_rotate() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) molecules (PDielec.UnitCell.UnitCell attribute) molecules_le (PDielec.GUI.AnalysisTab.AnalysisTab attribute) mouseMoveEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) mousePressEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) mouseReleaseEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) move_layer_down() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) move_layer_up() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) mp4_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) mu (PDielec.GTMcore.Layer attribute) mu_0_si (in module PDielec.Constants) my_height (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) my_make_current() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) my_width (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) mychdir() (in module PDielec.pdmake) myfloat() (in module PDielec.VaspOutputReader) N N_ABSORB (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation attribute) n_air (test_E_fresnel.TestE2FabryPerotLayer attribute) N_DOUBLE (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB3ThicknessScaling attribute) n_gauss (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) N_LAYER (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) N_REAL (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl attribute) n_real (test_E_fresnel.TestE3AbsorbingMedium attribute) n_slab (test_E_fresnel.TestE2FabryPerotLayer attribute) nac() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) nac_branch_index() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) nac_function (PDielec.LayeredRamanCalculator.RamanLayer attribute) NacBranchData (class in PDielec.PhononFinalStateResolver) name (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) (PDielec.GulpOutputReader.GulpOutputReader attribute) (PDielec.Materials.Material attribute) names (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) native_tensors() (in module PDielec.Tests.Crystal_Raman.test_X_native_abinit_eo) natoms (PDielec.vibanalysis.System attribute) natoms_sb (PDielec.GUI.PlottingTab.PlottingTab attribute) nbands (PDielec.GenericOutputReader.GenericOutputReader attribute) ncells (PDielec.GenericOutputReader.GenericOutputReader attribute) ncores (PDielec.GulpOutputReader.GulpOutputReader attribute) neutralise_born_charges() (PDielec.GenericOutputReader.GenericOutputReader method) new_layer_widget() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) nions (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) (PDielec.UnitCell.UnitCell attribute) nions_irreducible (PDielec.GulpOutputReader.GulpOutputReader attribute) no_calculations_required (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) nomass_hessian (PDielec.GenericOutputReader.GenericOutputReader attribute) nomass_hessian_has_been_set (PDielec.GenericOutputReader.GenericOutputReader attribute) NoMatrix (class in PDielec.Materials) nonlinear_optical_susceptibility (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) nonpolar_strength_threshold (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) normal_modes() (in module PDielec.Calculator) normalise_vector() (in module PDielec.RamanPolarCalculator) normalised_phase_matching_factor() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver class method) normalizeS() (PDielec.vibanalysis.System method) normalizeVibrations() (PDielec.vibanalysis.System method) NoteBook (class in PDielec.GUI.NoteBook) notebook (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.App.App attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) nshells (PDielec.GulpOutputReader.GulpOutputReader attribute) nspecies (PDielec.GenericOutputReader.GenericOutputReader attribute) nsteps (PDielec.GenericOutputReader.GenericOutputReader attribute) NU_LARGE (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE2LargeRamanShift attribute) (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl attribute) NU_LO (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift attribute) NU_MODE (in module PDielec.Tests.Crystal_Raman.test_B_single_layer) (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) NU_SMALL (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit attribute) NU_TO_HIGH (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift attribute) NU_TO_LOW (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift attribute) number_of_average_incoherent_layers (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) number_of_molecules (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) number_of_phases (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) O off_diagonal_R() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) on_angle_of_incidence_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_aoverb_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_approximate_cb_toggled() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_arrow_radius_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_atom_scaling_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_atr_incident_ang_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_atr_index_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_atr_spolfrac_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_azimuthal_angle_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) on_azimuthal_sweep_btn_clicked() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_baseline_cb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_bond_radius_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_born_changed() (PDielec.GUI.SettingsTab.SettingsTab method) on_bubble_radius_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_bubble_vf_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_calculation_button_clicked() (PDielec.GUI.MainTab.MainTab method) on_cell_radius_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_coalesce_layers_cb_toggled() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_collection_angle_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_collection_side_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_coloured_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_coloured_element_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_density_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_depth_integration_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_detected_pol_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_eckart_changed() (PDielec.GUI.SettingsTab.SettingsTab method) on_edit_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_element_masses_tw_itemChanged() (PDielec.GUI.SettingsTab.SettingsTab method) on_element_masses_tw_itemClicked() (PDielec.GUI.SettingsTab.SettingsTab method) on_element_radii_tw_itemChanged() (PDielec.GUI.AnalysisTab.AnalysisTab method) on_element_radii_tw_itemClicked() (PDielec.GUI.AnalysisTab.AnalysisTab method) on_eo_term_cb_toggled() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_excel_button_clicked() (PDielec.GUI.MainTab.MainTab method) on_file_button_clicked() (PDielec.GUI.MainTab.MainTab method) on_file_le_changed() (PDielec.GUI.MainTab.MainTab method) on_file_le_return() (PDielec.GUI.MainTab.MainTab method) on_filename_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_filename_le_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_filename_le_return() (PDielec.GUI.ViewerTab.ViewerTab method) on_film_thickness_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) on_fitting_type_cb_activated() (PDielec.GUI.FitterTab.FitterTab method) on_frequency_scaling_factor_sb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_funits_cb_activated() (PDielec.GUI.PlottingTab.PlottingTab method) on_gl_density_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_global_azimuthal_angle_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_guess_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_h_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_hkl_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.ViewerTab.ViewerTab method) on_hpfilter_lambda_sb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_incident_pol_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_independent_yaxes_cb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_iterations_sb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_k_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_l_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_laser_wavelength_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_layer_button_clicked() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_layer_combination_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_layerTable_itemChanged() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_legend_le_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.ScenarioTab.ScenarioTab method) on_light_switches_cb_activated() (PDielec.GUI.ViewerTab.ViewerTab method) on_mass_cb_activated() (PDielec.GUI.SettingsTab.SettingsTab method) on_matrix_cb_activated() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_maximum_displacement_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_methods_cb_activated() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_mf_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_modal_pair_combination_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_modal_pair_final_state_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_modal_pair_q_tol_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_mode_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_molar_cb_activated() (PDielec.GUI.PlottingTab.PlottingTab method) on_natoms_changed() (PDielec.GUI.PlottingTab.PlottingTab method) on_new_layer_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_optical_tw_itemChanged() (PDielec.GUI.SettingsTab.SettingsTab method) on_optical_tw_itemClicked() (PDielec.GUI.SettingsTab.SettingsTab method) on_optimise_frequency_scaling_cb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_option_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_orientation_samples_cb_activated() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_output_tw_itemChanged() (PDielec.GUI.SettingsTab.SettingsTab method) on_partially_incoherent_kernel_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_partially_incoherent_polynomial_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_partially_incoherent_samples_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_percentage_partial_incoherence_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_permittivity_i_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_permittivity_r_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_phonon_bc_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_plot_type_cb_activated() (PDielec.GUI.PlottingTab.PlottingTab method) on_plottype_cb_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.ViewerTab.ViewerTab method) on_polarisation_cb_activated() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_porto_apply_button_clicked() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_primitive_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_print_button_clicked() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_program_cb_activated() (PDielec.GUI.MainTab.MainTab method) on_raman_activity_units_cb_activated() (PDielec.GUI.SettingsTab.SettingsTab method) on_raman_polar_button_clicked() (PDielec.GUI.SettingsTab.SettingsTab method) on_renorm_cb_activated() (PDielec.GUI.PlottingTab.PlottingTab method) on_reset_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_resultsfile_le_changed() (PDielec.GUI.MainTab.MainTab method) on_scale_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) on_scenario_cb_activated() (PDielec.GUI.FitterTab.FitterTab method) on_script_button_clicked() (PDielec.GUI.MainTab.MainTab method) on_scriptsfile_le_changed() (PDielec.GUI.MainTab.MainTab method) on_selected_mode_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_shape_cb_activated() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_sigma_changed() (PDielec.GUI.SettingsTab.SettingsTab method) on_sigma_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_sigmas_tw_itemChanged() (PDielec.GUI.FitterTab.FitterTab method) on_size_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_spectrafile_le_changed() (PDielec.GUI.FitterTab.FitterTab method) on_spectrafile_le_return() (PDielec.GUI.FitterTab.FitterTab method) on_spectral_difference_threshold_sb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_spectroscopy_type_cb_activated() (PDielec.GUI.SettingsTab.SettingsTab method) on_spectrum_scaling_cb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_spectrum_scaling_factor_sb_changed() (PDielec.GUI.FitterTab.FitterTab method) on_super_cell_changed_a() (PDielec.GUI.ViewerTab.ViewerTab method) on_super_cell_changed_b() (PDielec.GUI.ViewerTab.ViewerTab method) on_super_cell_changed_c() (PDielec.GUI.ViewerTab.ViewerTab method) on_sweep_n_points_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) on_symmetrise_optical_changed() (PDielec.GUI.SettingsTab.SettingsTab method) on_tabs_currentChanged() (PDielec.GUI.NoteBook.NoteBook method) on_temperature_sb_changed() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_thickness_units_cb_activated() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) on_title_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) on_toggles_cb_activated() (PDielec.GUI.ViewerTab.ViewerTab method) on_tolerance_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) on_transform_table_itemChanged() (PDielec.GUI.ViewerTab.TransformWindow method) on_uvw_sb_changed() (PDielec.GUI.ViewerTab.ViewerTab method) on_vf_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_vinc_changed() (PDielec.GUI.PlottingTab.PlottingTab method) on_vmax_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.PlottingTab.PlottingTab method) on_vmin_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.PlottingTab.PlottingTab method) on_width_changed() (PDielec.GUI.AnalysisTab.AnalysisTab method) oopAmp() (in module PDielec.vibanalysis) open_data_base() (PDielec.GUI.ScenarioTab.ScenarioTab method) open_db_button_clicked() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) open_directory (PDielec.GenericOutputReader.GenericOutputReader attribute) open_excel_spreadsheet() (PDielec.GUI.NoteBook.NoteBook method) open_filename (PDielec.GenericOutputReader.GenericOutputReader attribute) open_scenario_selection_dialog() (PDielec.GUI.PlottingTab.PlottingTab method) open_spread_sheet() (PDielec.GUI.NoteBook.NoteBook method) open_work_sheet() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) openDB_button (PDielec.GUI.ScenarioTab.ScenarioTab attribute) openDB_label (PDielec.GUI.ScenarioTab.ScenarioTab attribute) opened (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) opengl_widget (PDielec.GUI.ViewerTab.ViewerTab attribute) OpenGLWidget (class in PDielec.GUI.OpenGLWidget) optical (PDielec.Materials._ClampedPermittivity attribute) optical_permittivity (PDielec.Materials.Material attribute) optical_permittivity() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.Sellmeier method) optical_tw (PDielec.GUI.SettingsTab.SettingsTab attribute) OpticalChannel (class in PDielec.OpticalChannelResolver) OpticalChannelResolver (class in PDielec.OpticalChannelResolver) OpticalChannelSolution (class in PDielec.OpticalChannelResolver) OpticalSubspace (class in PDielec.PhononFinalStateResolver) optimise_fit() (PDielec.GUI.FitterTab.FitterTab method) optimise_frequency_scaling_cb (PDielec.GUI.FitterTab.FitterTab attribute) optimise_function() (PDielec.GUI.FitterTab.FitterTab method) orientation (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) orientation_definitions (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) original_born_charges (PDielec.GenericOutputReader.GenericOutputReader attribute) original_born_charges_are_being_used (PDielec.GenericOutputReader.GenericOutputReader attribute) originalCell (PDielec.PrimitiveCell.PrimitiveCell attribute) orthogonalise_projection_operator() (in module PDielec.Calculator) oscillator_strengths (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) oscillator_strengths() (in module PDielec.Calculator) output_tw (PDielec.GUI.SettingsTab.SettingsTab attribute) overflow_errors() (PDielec.GTMcore.System method) overlap (PDielec.PhononFinalStateResolver.NacBranchData attribute) overwriting (PDielec.GUI.NoteBook.NoteBook attribute) P p_absorbtance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) p_reflectance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) p_transmittance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) paintGL() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) partial_incoherence_widget() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) partially_incoherent_calculator() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) particle_case() (in module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression) paste_clipboard_from_selection() (PDielec.GUI.SettingsTab.FixedQTableWidget method) PDielec module PDielec.AbinitOutputReader module PDielec.aims_pdielec_born module PDielec.AimsOutputReader module PDielec.Calculator module PDielec.CastepOutputReader module PDielec.checkcsv module PDielec.checkexcel module PDielec.Constants module PDielec.CrystalOutputReader module PDielec.DielectricFunction module PDielec.ExperimentOutputReader module PDielec.FiniteFieldOutputReader module PDielec.GenericOutputReader module PDielec.graphdatagenerator module PDielec.GTMcore module PDielec.GUI module PDielec.GUI.AnalysisTab module PDielec.GUI.App module PDielec.GUI.AzimuthalSweepWindow module PDielec.GUI.CrystalScenarioTab module PDielec.GUI.FitterTab module PDielec.GUI.MainTab module PDielec.GUI.NoteBook module PDielec.GUI.OpenGLWidget module PDielec.GUI.PlottingTab module PDielec.GUI.PowderScenarioTab module PDielec.GUI.RamanPolarWindow module PDielec.GUI.ScenarioTab module PDielec.GUI.SettingsTab module PDielec.GUI.SingleCrystalLayer module PDielec.GUI.SpreadSheetManager module PDielec.GUI.ViewerTab module PDielec.GulpOutputReader module PDielec.HelperRoutines module PDielec.IO module PDielec.LayeredRamanCalculator module PDielec.Materials module PDielec.Mie module PDielec.NACDiagnostics module PDielec.OpticalChannelResolver module PDielec.p1reader module PDielec.p2cif module PDielec.pdcompare module PDielec.pdgui module PDielec.pdmake module PDielec.PhononFinalStateResolver module PDielec.phonopy_pdielec_born module PDielec.PhonopyOutputReader module PDielec.pickled_reader module PDielec.Plotter module PDielec.preader module PDielec.PrimitiveCell module PDielec.QEOutputReader module PDielec.RamanAmplitudeAccumulator module PDielec.RamanGeometry module PDielec.RamanPolarCalculator module PDielec.RamanSpectrum module PDielec.SuperCell module PDielec.Tests module PDielec.Tests.Calculator module PDielec.Tests.Calculator.test_A_tensor_utilities module PDielec.Tests.Calculator.test_B_geometry module PDielec.Tests.Calculator.test_C_depolarisation module PDielec.Tests.Calculator.test_D_permittivity_conversions module PDielec.Tests.Calculator.test_E_euler_angles module PDielec.Tests.Calculator.test_F_normal_modes module PDielec.Tests.Calculator.test_G_effective_medium module PDielec.Tests.Calculator.test_H_absorption_spectrum module PDielec.Tests.Calculator.test_I_raman_mass_normalization module PDielec.Tests.Crystal_Raman module PDielec.Tests.Crystal_Raman.conftest module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra module PDielec.Tests.Crystal_Raman.test_B_single_layer module PDielec.Tests.Crystal_Raman.test_C_layered_consistency module PDielec.Tests.Crystal_Raman.test_D_reciprocity module PDielec.Tests.Crystal_Raman.test_E_frequency module PDielec.Tests.Crystal_Raman.test_F_complex_values module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator module PDielec.Tests.Crystal_Raman.test_H_depth_integration module PDielec.Tests.Crystal_Raman.test_I_modal_pairs module PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction module PDielec.Tests.Crystal_Raman.test_K_abinit_raman_units module PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader module PDielec.Tests.Crystal_Raman.test_M_porto_notation module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce module PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance module PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace module PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression module PDielec.Tests.Crystal_Raman.test_W_review_regressions module PDielec.Tests.Crystal_Raman.test_X_native_abinit_eo module PDielec.Tests.General module PDielec.Tests.General.test_azimuthal_plot_compatibility module PDielec.Tests.General.test_cli_release_smoke module PDielec.Tests.General.test_excel_comparison module PDielec.Tests.General.test_experiment_reader_defaults module PDielec.Tests.General.test_gui_program_names module PDielec.Tests.General.test_pdmake_arguments module PDielec.Tests.Powder_Raman module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra module PDielec.Tests.Powder_Raman.test_B_local_field_sphere module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation module PDielec.Tests.Powder_Raman.test_E_orientation_averaging module PDielec.Tests.Powder_Raman.test_I_numerical_stability module PDielec.Tests.Powder_Raman.test_J_reader_conventions module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor module PDielec.Tests.Powder_Raman.test_L_spreadsheet_units module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression module PDielec.Tests.Powder_Raman.test_N_missing_polar_data module PDielec.UnitCell module PDielec.Utilities module PDielec.VaspOutputReader module PDielec.vibanalysis module pdielec_io (class in PDielec.IO) permittivity_object (PDielec.Materials.Material attribute) phase_direction (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) phase_matching_factor() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver class method) phase_weight (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.DiscardedInternalComponent attribute) (PDielec.PhononFinalStateResolver.ResolvedFinalState attribute) phaseShift (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) phonon_frequencies_cm1 (PDielec.LayeredRamanCalculator.RamanLayer attribute) phonon_wavevector() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) PhononFinalStateResolver (class in PDielec.PhononFinalStateResolver) PhononSubspace (class in PDielec.PhononFinalStateResolver) PhonopyOutputReader (class in PDielec.PhonopyOutputReader) planck_si (in module PDielec.Constants) plot() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.FitterTab.FitterTab method) (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.ViewerTab.ViewerTab method) plot_animation() (PDielec.GUI.ViewerTab.ViewerTab method) plot_arrows() (PDielec.GUI.ViewerTab.ViewerTab method) plot_frequency_shift (PDielec.GUI.FitterTab.FitterTab attribute) plot_internal_external() (PDielec.GUI.AnalysisTab.AnalysisTab method) plot_molecular() (PDielec.GUI.AnalysisTab.AnalysisTab method) plot_none() (PDielec.GUI.ViewerTab.ViewerTab method) plot_type_cb (PDielec.GUI.PlottingTab.PlottingTab attribute) plot_type_index (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) plot_types (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) plot_types_by_spectroscopy (PDielec.GUI.PlottingTab.PlottingTab attribute) plot_ylabels (PDielec.GUI.PlottingTab.PlottingTab attribute) PlottingTab (class in PDielec.GUI.PlottingTab) plottingTab (PDielec.GUI.NoteBook.NoteBook attribute) plottype_cb (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) png_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) POLAR_GEOMETRIES (in module PDielec.RamanPolarCalculator) polarisation_vectors() (in module PDielec.RamanPolarCalculator) position (PDielec.GUI.OpenGLWidget.Sphere attribute) position1 (PDielec.GUI.OpenGLWidget.Cylinder attribute) position2 (PDielec.GUI.OpenGLWidget.Cylinder attribute) positions (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) possible_epsTypes (PDielec.DielectricFunction.DielectricFunction attribute) possible_frequency_units (in module PDielec.GUI.PlottingTab) powder_tab() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) PowderScenarioTab (class in PDielec.GUI.PowderScenarioTab) pressure (PDielec.GenericOutputReader.GenericOutputReader attribute) pressures (PDielec.GenericOutputReader.GenericOutputReader attribute) primitive_transformation (PDielec.GenericOutputReader.GenericOutputReader attribute) PrimitiveCell (class in PDielec.PrimitiveCell) print (in module PDielec.pdmake) print() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GenericOutputReader.GenericOutputReader method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) print3x3() (in module PDielec.Plotter) print_help() (in module PDielec.p1reader) (in module PDielec.pickled_reader) (in module PDielec.preader) print_ints() (in module PDielec.Plotter) print_layer_settings() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) print_reals() (in module PDielec.Plotter) print_settings() (PDielec.GUI.FitterTab.FitterTab method) (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.ScenarioTab.ScenarioTab method) print_strings() (in module PDielec.Plotter) print_tab_settings() (PDielec.GUI.NoteBook.NoteBook method) print_usage() (PDielec.GUI.App.App method) printResults() (in module PDielec.vibanalysis) printsp() (in module PDielec.Utilities) program_cb (PDielec.GUI.MainTab.MainTab attribute) program_exit (PDielec.GUI.App.App attribute) program_mass_dictionary (PDielec.GenericOutputReader.GenericOutputReader attribute) progressbar (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) progressbar_maximum (PDielec.GUI.NoteBook.NoteBook attribute) progressbar_status (PDielec.GUI.NoteBook.NoteBook attribute) progressbars (PDielec.GUI.NoteBook.NoteBook attribute) progressbars_add() (PDielec.GUI.NoteBook.NoteBook method) progressbars_set_maximum() (PDielec.GUI.NoteBook.NoteBook method) progressbars_update() (PDielec.GUI.NoteBook.NoteBook method) project() (PDielec.GenericOutputReader.GenericOutputReader method) project_field_onto_subspace() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver class method) projector (PDielec.PhononFinalStateResolver.OpticalSubspace attribute) propagation_exponents (PDielec.GTMcore.Layer attribute) punch() (PDielec.vibanalysis.Atom method) (PDielec.vibanalysis.System method) punchIC() (in module PDielec.vibanalysis) Py (PDielec.GTMcore.Layer attribute) Q q_class_key() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) q_ext (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) q_ph (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.DiscardedInternalComponent attribute) (PDielec.PhononFinalStateResolver.ResolvedFinalState attribute) q_tol_deg (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) q_zero_tol (PDielec.PhononFinalStateResolver.PhononFinalStateResolver attribute) QEOutputReader (class in PDielec.QEOutputReader) qs (PDielec.GTMcore.Layer attribute) qs_by_layer (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) qsd_thr (PDielec.GTMcore.Layer attribute) qz (PDielec.OpticalChannelResolver.OpticalChannel attribute) R r (PDielec.vibanalysis.Atom attribute) R_ACTIVE (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) R_analytic (test_E_fresnel.TestE1SingleInterface attribute) r_analytic (test_E_fresnel.TestE1SingleInterface attribute) R_ANTI (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) R_BASE (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) R_COMPLEX_SYM (in module PDielec.Tests.Crystal_Raman.test_F_complex_values) R_diag (in module PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) R_PP (in module PDielec.Tests.Crystal_Raman.test_B_single_layer) (in module PDielec.Tests.Crystal_Raman.test_E_frequency) (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) R_SYM (in module PDielec.Tests.Crystal_Raman.test_D_reciprocity) R_sym (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA5ComplexPhaseInvariance attribute) R_xy (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules attribute) R_ZERO (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC1RamanInactiveLayers attribute) radius (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) (PDielec.GUI.OpenGLWidget.Sphere attribute) raman_active_mode_indices() (in module PDielec.RamanPolarCalculator) RAMAN_ACTIVE_THRESHOLD (in module PDielec.RamanPolarCalculator) raman_activity_unit_options (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_activity_units_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_activity_units_label (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_intensities (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_intensities() (in module PDielec.Calculator) raman_intensities_par (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_intensities_perp (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_layers (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) raman_mode_frequencies (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) raman_mode_intensities (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) raman_mode_sigmas (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) raman_polar_button (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_polar_label (PDielec.GUI.SettingsTab.SettingsTab attribute) raman_spectrum (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) raman_tensor (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.FinalState attribute) (PDielec.PhononFinalStateResolver.NacBranchData attribute) (PDielec.PhononFinalStateResolver.PhononSubspace attribute) raman_tensor() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) raman_tensors (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.LayeredRamanCalculator.RamanLayer attribute) RamanAmplitudeAccumulator (class in PDielec.RamanAmplitudeAccumulator) RamanAmplitudeRecord (class in PDielec.RamanAmplitudeAccumulator) RamanContribution (class in PDielec.LayeredRamanCalculator) RamanLayer (class in PDielec.LayeredRamanCalculator) RamanPolarWindow (class in PDielec.GUI.RamanPolarWindow) RayleighMieQ() (in module PDielec.Mie) re_draw_transform_table() (PDielec.GUI.ViewerTab.TransformWindow method) read_a_file() (in module PDielec.p2cif) (in module PDielec.preader) read_aims_output() (in module PDielec.aims_pdielec_born) read_born_file() (PDielec.AimsOutputReader.AimsOutputReader method) (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_cell() (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_constant_permittivity() (PDielec.Materials.MaterialsDataBase method) read_constant_refractive_index() (PDielec.Materials.MaterialsDataBase method) read_dynamical_matrix() (PDielec.AimsOutputReader.AimsOutputReader method) (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_energy() (PDielec.AimsOutputReader.AimsOutputReader method) read_experimental_file() (in module PDielec.GUI.FitterTab) read_fpsq() (PDielec.Materials.MaterialsDataBase method) read_geometry() (PDielec.AimsOutputReader.AimsOutputReader method) read_lorentz_drude() (PDielec.Materials.MaterialsDataBase method) read_nma_file() (in module PDielec.pdmake) read_output() (PDielec.GenericOutputReader.GenericOutputReader method) read_output_file() (PDielec.GUI.MainTab.MainTab method) read_pd_makefile() (in module PDielec.pdmake) read_script() (PDielec.GUI.App.App method) read_sellmeier() (PDielec.Materials.MaterialsDataBase method) read_tabulated_permittivity() (PDielec.Materials.MaterialsDataBase method) read_tabulated_refractive_index() (PDielec.Materials.MaterialsDataBase method) read_tabulated_spectroscopy() (PDielec.Materials.MaterialsDataBase method) read_xml_element() (in module PDielec.VaspOutputReader) reader (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) readG09log() (in module PDielec.vibanalysis) readHess() (in module PDielec.vibanalysis) readline() (PDielec.IO.pdielec_io method) readMopac2016() (in module PDielec.vibanalysis) readPDielec() (in module PDielec.vibanalysis) readUserIC() (in module PDielec.vibanalysis) reason (PDielec.PhononFinalStateResolver.CoherentExternalChannelContribution attribute) (PDielec.PhononFinalStateResolver.DiscardedInternalComponent attribute) recalculate_selected_modes (PDielec.GUI.SettingsTab.SettingsTab attribute) redheffer() (PDielec.GTMcore.SMatrix method) redirect() (in module PDielec.pdmake) redraw_layer_table() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) redraw_layer_table_row() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) redraw_output_tw() (PDielec.GUI.SettingsTab.SettingsTab method) redraw_sigmas_tw() (PDielec.GUI.FitterTab.FitterTab method) reflectance_atr() (in module PDielec.Calculator) refresh() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) (PDielec.GUI.FitterTab.FitterTab method) (PDielec.GUI.MainTab.MainTab method) (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SettingsTab.SettingsTab method) (PDielec.GUI.ViewerTab.ViewerTab method) refresh_atr() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) refresh_infrared() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) refresh_optical_permittivity_tw() (PDielec.GUI.SettingsTab.SettingsTab method) refresh_raman() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) refresh_required (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) refresh_scenario_table() (PDielec.GUI.PlottingTab.PlottingTab method) removeVibrations() (PDielec.vibanalysis.System method) renderText() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) renorm_cb (PDielec.GUI.PlottingTab.PlottingTab attribute) renorm_label (PDielec.GUI.PlottingTab.PlottingTab attribute) replot() (PDielec.GUI.FitterTab.FitterTab method) replot_button1_clicked() (PDielec.GUI.FitterTab.FitterTab method) replot_button2_clicked() (PDielec.GUI.FitterTab.FitterTab method) replotButton1 (PDielec.GUI.FitterTab.FitterTab attribute) replotButton2 (PDielec.GUI.FitterTab.FitterTab attribute) request_refresh() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.FitterTab.FitterTab method) (PDielec.GUI.MainTab.MainTab method) (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.ScenarioTab.ScenarioTab method) (PDielec.GUI.SettingsTab.SettingsTab method) (PDielec.GUI.ViewerTab.ViewerTab method) request_scenario_refresh() (PDielec.GUI.PlottingTab.PlottingTab method) resample_experimental_spectrum() (in module PDielec.GUI.FitterTab) resampled_experimental_spectrum (PDielec.GUI.FitterTab.FitterTab attribute) reset_born_charges() (PDielec.GenericOutputReader.GenericOutputReader method) reset_masses() (PDielec.GenericOutputReader.GenericOutputReader method) resizeGL() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) resolve_collection_angle() (in module PDielec.RamanGeometry) resolve_optical_channels() (PDielec.LayeredRamanCalculator.LayeredRamanCalculator method) resolve_pair() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver method) RESOLVED_FINAL_STATE (in module PDielec.PhononFinalStateResolver) ResolvedFinalState (class in PDielec.PhononFinalStateResolver) resultsfile_le (PDielec.GUI.MainTab.MainTab attribute) reversed_system() (PDielec.GTMcore.System method) rmse_le (PDielec.GUI.FitterTab.FitterTab attribute) rng (in module test_A_math_utilities) rng() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) rodridgues_rotations() (in module PDielec.Calculator) rotate_around_axis() (in module PDielec.RamanPolarCalculator) rotation (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) rotation_centre (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) rotation_matrix (PDielec.LayeredRamanCalculator.RamanLayer attribute) rows (PDielec.GUI.SettingsTab.FixedQTableWidget attribute) RTOL (in module test_B_derived_constants) (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB3ThicknessScaling attribute) (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance attribute) (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD1ReciprocityApproximate attribute) (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD2ReciprocityFullCalculation attribute) (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit attribute) (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF2ComplexPhaseFull attribute) (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF3ComplexSymmetricTensor attribute) (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI6SubdivisionInvariance attribute) rtol (test_A_fundamental_constants.TestA1FundamentalValues attribute) RTOL_MAX (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl attribute) RTOL_MIN (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE2LargeRamanShift attribute) RTOL_SAT (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation attribute) RTOL_VACUUM (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit attribute) run_calc() (in module PDielec.Tests.Crystal_Raman.conftest) run_clean() (in module PDielec.pdmake) run_p2cif_test() (in module PDielec.pdmake) run_pd_makefile() (in module PDielec.pdmake) run_pdgui_test() (in module PDielec.pdmake) run_preader_test() (in module PDielec.pdmake) run_pypi() (in module PDielec.pdmake) run_pytest_suite() (in module PDielec.pdmake) run_tests() (in module PDielec.pdmake) run_vib_analysis() (in module PDielec.pdmake) S S (PDielec.vibanalysis.System attribute) s_absorbtance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) s_reflectance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) s_transmittance (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) save_as_cif() (PDielec.GUI.ViewerTab.ViewerTab method) save_mode_as_cif() (PDielec.GUI.ViewerTab.ViewerTab method) save_movie() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) scale_sp (PDielec.GUI.AnalysisTab.AnalysisTab attribute) ScatteringFunction() (in module PDielec.Mie) ScatteringMatrixSystem (class in PDielec.GTMcore) scenario_cb (PDielec.GUI.FitterTab.FitterTab attribute) scenario_legends (PDielec.GUI.FitterTab.FitterTab attribute) scenario_lines (PDielec.GUI.PlottingTab.PlottingTab attribute) scenario_selection_label (PDielec.GUI.PlottingTab.PlottingTab attribute) scenarios (PDielec.GUI.NoteBook.NoteBook attribute) ScenarioTab (class in PDielec.GUI.ScenarioTab) scenarioTypes (PDielec.GUI.NoteBook.NoteBook attribute) scripting (PDielec.GUI.App.App attribute) (PDielec.GUI.NoteBook.NoteBook attribute) scriptname (PDielec.GUI.App.App attribute) scriptsfile_le (PDielec.GUI.MainTab.MainTab attribute) select_scenarios_button (PDielec.GUI.PlottingTab.PlottingTab attribute) select_work_sheet() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) selected (PDielec.PhononFinalStateResolver.FinalState attribute) (PDielec.PhononFinalStateResolver.NacBranchData attribute) selected_mode_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) Sellmeier (class in PDielec.DielectricFunction) (class in PDielec.Materials) SemiInfiniteLayer (class in PDielec.GTMcore) set_activity_display() (PDielec.GUI.RamanPolarWindow.RamanPolarWindow method) set_affinity_on_worker() (in module PDielec.Calculator) (in module PDielec.p2cif) (in module PDielec.preader) set_atom_labels() (PDielec.UnitCell.UnitCell method) set_atomic_masses() (PDielec.UnitCell.UnitCell method) set_atomic_numbers() (PDielec.UnitCell.UnitCell method) set_azimuthal() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_bonds() (PDielec.UnitCell.UnitCell method) set_cell() (PDielec.Materials.Material method) set_colour() (PDielec.GUI.ViewerTab.ViewerTab method) set_concentrations() (PDielec.GUI.PlottingTab.PlottingTab method) set_covalent_radius() (PDielec.GUI.AnalysisTab.AnalysisTab method) set_density() (PDielec.Materials.Material method) set_edited_masses() (PDielec.GenericOutputReader.GenericOutputReader method) set_element_mass() (PDielec.GUI.SettingsTab.SettingsTab method) set_element_names() (PDielec.UnitCell.UnitCell method) set_epsilon() (PDielec.GTMcore.Layer method) set_epsilon_infinity() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.Materials.Tabulated method) set_euler() (PDielec.GTMcore.Layer method) set_fractional_coordinates() (PDielec.UnitCell.UnitCell method) set_frequencies() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) set_hkl() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_image_size() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) set_incoherent_option() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_lattice() (PDielec.UnitCell.UnitCell method) set_masses_tw() (PDielec.GUI.SettingsTab.SettingsTab method) set_material_names() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) set_molecules() (PDielec.UnitCell.UnitCell method) set_my_window_title() (PDielec.GUI.App.App method) set_no_calculations_required() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) set_no_of_threads() (in module PDielec.Calculator) set_optical_permittivity_tw() (PDielec.GUI.SettingsTab.SettingsTab method) set_orientation() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) set_oscillator_strengths() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) set_permittivity_object() (PDielec.Materials.Material method) set_phase_shift() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_plot_type_for_spectroscopy() (PDielec.GUI.PlottingTab.PlottingTab method) set_projection_matrix() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) set_radii_tw() (PDielec.GUI.AnalysisTab.AnalysisTab method) set_reader() (PDielec.GUI.ScenarioTab.ScenarioTab method) set_rotation_centre() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) set_scenario_index() (PDielec.GUI.ScenarioTab.ScenarioTab method) set_sigmas() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) set_spectroscopy_type() (PDielec.GUI.NoteBook.NoteBook method) set_substrate() (PDielec.GTMcore.System method) set_superstrate() (PDielec.GTMcore.System method) set_thickness() (PDielec.GTMcore.Layer method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_thickness_unit() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) set_volume() (PDielec.DielectricFunction.DielectricFunction method) set_xyz_coordinates() (PDielec.UnitCell.UnitCell method) settings (in module PDielec.pdmake) (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) settings2Layers() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) SettingsTab (class in PDielec.GUI.SettingsTab) settingsTab (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) setup_method() (test_B_dielectric_tabulated.TestB1TabulateScalar method) (test_B_dielectric_tabulated.TestB2Tabulate1 method) (test_B_dielectric_tabulated.TestB3Tabulate3 method) (test_B_dielectric_tabulated.TestB4Tabulate6 method) (test_B_lattice.TestB1CubicLattice method) (test_B_lattice.TestB2OrthorhombicLattice method) (test_B_lattice.TestB3MonoclinicLattice method) (test_C_coordinates.TestC1AbcToXyzCubic method) (test_C_coordinates.TestC2RoundTrip method) (test_C_coordinates.TestC3HklToXyz method) (test_C_coordinates.TestC4SetCoordinates method) (test_E_database.TestE1BuiltinFallbacks method) (test_E_database.TestE2SheetNamesNoFile method) (test_E_database.TestE4LoadSpreadsheet method) (test_E_database.TestE5DatabaseMaterialSanity method) (test_F_molecular.TestF2CentreOfMass method) (test_G_coordinate_io.TestG2BoundingBox method) (test_H_cif.TestH1WriteCif method) SF_SD() (in module PDielec.Mie) shells (PDielec.GulpOutputReader.GulpOutputReader attribute) show_arrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) show_full_screen (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) show_help_dialog() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) show_orientation (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) show_usage() (in module PDielec.phonopy_pdielec_born) ShowLayerWindow (class in PDielec.GUI.SingleCrystalLayer) sigma (PDielec.LayeredRamanCalculator.RamanContribution attribute) sigma_sb (PDielec.GUI.SettingsTab.SettingsTab attribute) sigmas_cm1 (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) sigmas_tw (PDielec.GUI.FitterTab.FitterTab attribute) similarity_transform() (in module PDielec.Calculator) sinc() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) SingleCrystalLayer (class in PDielec.GUI.SingleCrystalLayer) sizeHint() (PDielec.GUI.SettingsTab.FixedQTableWidget method) slab() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) SMatrix (class in PDielec.GTMcore) (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) smax (PDielec.CastepOutputReader.CastepOutputReader attribute) smoothing_widget() (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab method) snapshot() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) sobol_rotations() (in module PDielec.Calculator) solve() (PDielec.OpticalChannelResolver.OpticalChannelResolver method) solve_effective_medium_equations() (in module PDielec.Calculator) solve_single_crystal_equations() (in module PDielec.GUI.CrystalScenarioTab) sortVibrations() (PDielec.vibanalysis.System method) species (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) species_list (PDielec.GenericOutputReader.GenericOutputReader attribute) spectrafile_le (PDielec.GUI.FitterTab.FitterTab attribute) spectral_difference_threshold_sb (PDielec.GUI.FitterTab.FitterTab attribute) spectroscopy (PDielec.GUI.CrystalScenarioTab.CrystalScenarioTab attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) spectroscopy_type_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) spectroscopy_types (PDielec.GUI.SettingsTab.SettingsTab attribute) spectroscopyType (PDielec.GUI.NoteBook.NoteBook attribute) SPECTRUM_GRID_CM1 (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) specularLightFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) specularMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) speed_light_si (in module PDielec.Constants) Sphere (class in PDielec.GUI.OpenGLWidget) sphere_slices (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) sphere_stacks (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) spheres (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) spin (PDielec.GenericOutputReader.GenericOutputReader attribute) spreadsheet (PDielec.GUI.NoteBook.NoteBook attribute) SpreadSheetManager (class in PDielec.GUI.SpreadSheetManager) standard_cell (PDielec.GUI.ViewerTab.ViewerTab attribute) start_animation() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) start_pool() (PDielec.GUI.NoteBook.NoteBook method) stokes_prefactor() (in module PDielec.RamanSpectrum) stop_animation() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) strength_conv (in module PDielec.Constants) string() (PDielec.vibanalysis.Vibration method) subplot (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) subspace_amplitude() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver class method) subspace_projector() (PDielec.PhononFinalStateResolver.PhononFinalStateResolver static method) super_cell (PDielec.GUI.ViewerTab.ViewerTab attribute) super_cell_hbox (PDielec.GUI.ViewerTab.ViewerTab attribute) super_cell_spinBoxes (PDielec.GUI.ViewerTab.ViewerTab attribute) super_cell_widget (PDielec.GUI.ViewerTab.ViewerTab attribute) SuperCell (class in PDielec.SuperCell) switch_scenario() (PDielec.GUI.NoteBook.NoteBook method) symbol (PDielec.vibanalysis.Atom attribute) (PDielec.vibanalysis.System attribute) symmetrise_optical_cb (PDielec.GUI.SettingsTab.SettingsTab attribute) symmetry (PDielec.vibanalysis.Vibration attribute) System (class in PDielec.GTMcore) (class in PDielec.vibanalysis) system (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) T tab_names (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) tabOffSet (PDielec.GUI.NoteBook.NoteBook attribute) tabs (PDielec.GUI.NoteBook.NoteBook attribute) Tabulate1 (class in PDielec.DielectricFunction) Tabulate3 (class in PDielec.DielectricFunction) Tabulate6 (class in PDielec.DielectricFunction) Tabulated (class in PDielec.Materials) TabulateScalar (class in PDielec.DielectricFunction) temperature (PDielec.GulpOutputReader.GulpOutputReader attribute) temperature_K (PDielec.LayeredRamanCalculator.LayeredRamanCalculator attribute) test_1d_gives_tabulate_scalar() (test_D_material_classes.TestD7TabulatedMaterial method) test_3d_unit_diagonal() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_3row_gives_tabulate3() (test_D_material_classes.TestD7TabulatedMaterial method) test_6row_gives_tabulate6() (test_D_material_classes.TestD7TabulatedMaterial method) test_a1_isotropic_rotation_invariant_vv() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a1_isotropic_scaling() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a1_isotropic_vh_is_zero() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a1_isotropic_vv_equals_45_a_squared() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a1_negative_isotropic() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_diagonal_tensor_vh_matches_analytic() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_diagonal_tensor_vv_matches_analytic() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_isotropic_special_case() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_rotation_invariance_diagonal() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_several_diagonal_tensors() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a2_uniaxial_special_case() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a3_depolarisation_ratio_all_off_diagonal() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a3_depolarisation_ratio_scale_invariant() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a3_offdiagonal_alpha_is_zero() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a3_offdiagonal_rotation_invariant() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a3_offdiagonal_vh_over_vv_equals_0p75() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a4_antisymmetric_alpha_is_zero() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a4_antisymmetric_kappa_contribution() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a4_antisymmetric_vh_nonzero() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_a_axis_unit() (test_C_coordinates.TestC1AbcToXyzCubic method) test_a_b_c_correct() (test_B_lattice.TestB1CubicLattice method) (test_B_lattice.TestB2OrthorhombicLattice method) test_A_dielectric_constant module test_A_fundamental_constants module test_A_length_units module test_A_math_utilities module test_abinit_raman_tensor_converts_dchi_to_depsilon() (in module PDielec.Tests.Crystal_Raman.test_K_abinit_raman_units) test_absorbing_layer() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF2ComplexPhaseFull method) test_accessor_returns_none_before_read() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1Attribute method) test_accessor_returns_set_value() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1Attribute method) test_accumulator_sums_coherently_across_berreman_pairs() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3WithImplementation method) test_acoustic_modes_near_zero() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_active_mode_indices_preserve_one_based_table_numbering_basis() (in module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator) test_add_one_layer() (test_D_system.TestD1LayerManagement method) test_add_two_layers() (test_D_system.TestD1LayerManagement method) test_aggregate_runs_complete_pytest_suite_first() (in module PDielec.Tests.General.test_pdmake_arguments) test_agrees_with_numpy_inv() (test_A_math_utilities.TestA3ExactInv3x3 method) (test_A_math_utilities.TestA4ExactInv4x4 method) test_ai_matrix_shape() (test_B_layer.TestB3QAndMatrices method) test_aims_native_masses_survive_average_mass_change() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_air_is_constant() (test_E_database.TestE1BuiltinFallbacks method) test_air_permittivity_is_one() (test_E_database.TestE1BuiltinFallbacks method) test_all_are_numeric() (test_A_fundamental_constants.TestA2TypesAndSigns method) test_all_are_positive() (test_A_fundamental_constants.TestA2TypesAndSigns method) test_all_db_materials_have_positive_density() (test_E_database.TestE5DatabaseMaterialSanity method) test_all_db_materials_permittivity_callable() (test_E_database.TestE5DatabaseMaterialSanity method) test_all_defined_isotope_masses_positive() (test_D_element_data.TestD3IsotopeMasses method) test_all_defined_masses_positive() (test_D_element_data.TestD2AverageMasses method) test_all_inactive_multilayer_gives_zero() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC1RamanInactiveLayers method) test_all_merged_when_within_tol() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_all_mode_lines_render_without_legacy_colormap_api() (in module PDielec.Tests.General.test_azimuthal_plot_compatibility) test_all_non_negative() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_all_radii_non_negative() (test_D_element_data.TestD4CovalentRadii method) test_all_scalar() (test_E_database.TestE1BuiltinFallbacks method) test_all_zero_gives_identity() (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) test_along_x_axis() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_amplitude_acquires_phase() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA5ComplexPhaseInvariance method) test_amu_from_definition() (test_B_derived_constants.TestB4Amu method) test_amu_positive() (test_B_derived_constants.TestB4Amu method) test_amu_roughly_1823() (test_B_derived_constants.TestB4Amu method) test_angles_correct() (test_B_lattice.TestB1CubicLattice method) test_angs2bohr_approx_1_889() (test_B_derived_constants.TestB6Angs2Bohr method) test_angs2bohr_from_bohr_si() (test_B_derived_constants.TestB6Angs2Bohr method) test_angs2bohr_times_bohr_si_equals_1e_minus10() (test_C_unit_conversions.TestC2LengthUnits method) test_angstrom_consistent_with_angs2bohr() (test_C_unit_conversions.TestC2LengthUnits method) test_angstrom_in_si_is_1e_minus_10_metres() (test_C_unit_conversions.TestC2LengthUnits method) test_angstrom_to_m() (test_A_length_units.TestA1ConvertLengthUnits method) test_angstrom_to_nm() (test_A_length_units.TestA1ConvertLengthUnits method) test_anisotropic_uses_trace() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) test_antisymmetric_tensor_breaks_reciprocity() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD1ReciprocityApproximate method) test_aoverb_1_sphere() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_aoverb_very_large_needle_limit() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_aoverb_very_small_plate_limit() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_approximate_equals_full_small_shift() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit method) test_approximate_equals_full_vacuum_layer() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit method) test_approximate_es() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF2ComplexPhaseFull method) test_approximate_es_reuses_incident_field_only_for_identical_optical_problem() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_array_all_ones() (test_A_math_utilities.TestA1VacuumEps method) test_array_frequency_returns_array() (test_A_math_utilities.TestA1VacuumEps method) test_associativity() (test_C_smatrix.TestC2Redheffer method) test_at_least_one_tensor_changes() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ6NonZeroChi2 method) test_at_tabulation_point_diagonal_matches_input() (test_B_dielectric_tabulated.TestB2Tabulate1 method) test_at_tabulation_point_xx() (test_B_dielectric_tabulated.TestB3Tabulate3 method) test_at_tabulation_point_yy() (test_B_dielectric_tabulated.TestB3Tabulate3 method) test_at_tabulation_point_zz() (test_B_dielectric_tabulated.TestB3Tabulate3 method) test_at_tabulation_points_imag_part() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_at_tabulation_points_real_part() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_attribute_initialised_to_none() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1Attribute method) test_au2GPa_approx_29421() (test_C_unit_conversions.TestC3PressureUnit method) test_au2GPa_from_hartree_and_bohr() (test_C_unit_conversions.TestC3PressureUnit method) test_au2GPa_positive() (test_C_unit_conversions.TestC3PressureUnit method) test_au_bohr_synonyms() (test_A_length_units.TestA1ConvertLengthUnits method) test_avogadro_number() (test_A_fundamental_constants.TestA1FundamentalValues method) test_b1_depolarisation_ratio_unchanged_for_scalar_eps() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b1_intensity_scales_as_Ns_fourth() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b1_R_eff_scales_as_Ns_squared() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b1_scalar_N_equals_analytic() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b2_matched_any_shape() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b2_matched_permittivity_N_is_identity() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b2_matched_permittivity_R_particle_equals_R_eps() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b2_matched_permittivity_VV_unchanged() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b3_high_contrast_no_nan_or_inf() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b3_large_eps_i_suppresses_intensity() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b3_N_s_value_for_test_case() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b4_finite_damping_prevents_divergence() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b4_increasing_damping_broadens_and_reduces_peak() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b4_resonance_peaks_near_surface_mode_condition() (in module PDielec.Tests.Powder_Raman.test_B_local_field_sphere) test_b_axis_unit() (test_C_coordinates.TestC1AbcToXyzCubic method) test_B_derived_constants module test_B_dielectric_tabulated module test_B_lattice module test_B_layer module test_backscatter_selects_LO_at_large_L() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_batio3_consistent_to_reordering_preserves_observables() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_corrected_high_mode_modal_intensities() (in module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression) test_batio3_degenerate_soft_e_rotation_preserves_observables() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_endpoint_frequencies_and_soft_mode_ancestry() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_eo_changes_powder_intensity_and_retains_700_cm1_feature() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_every_endpoint_mode_is_accounted_for_once() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_particle_eo_preserves_frequencies_and_high_surface_mode() (in module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression) test_batio3_particle_modes_are_repeatable() (in module PDielec.Tests.Powder_Raman.test_M_batio3_particle_regression) test_batio3_q_spherical_spectrum_is_grid_converged() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_batio3_reference_volume() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1BChi2UnitConversion method) test_batio3_to_and_nac_tensors_agree_with_anaddb() (in module PDielec.Tests.Crystal_Raman.test_V_stage8_batio3_regression) test_below_threshold_returns_one() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH2CalculateSizeFactor method) test_bohr_radius_si() (test_A_fundamental_constants.TestA1FundamentalValues method) test_bohr_to_angstrom_value() (test_A_length_units.TestA1ConvertLengthUnits method) test_boltzmann_constant() (test_A_fundamental_constants.TestA1FundamentalValues method) test_bose_factor_limits_and_domain() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_built_ins_present() (test_E_database.TestE2SheetNamesNoFile method) test_bulk_matching_angle_is_separate_from_q_grouping_angle() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_bulk_phase_matched_keeps_only_q_matching_external_direction() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_bulk_phase_matched_keys_accepted_pairs_by_external_final_state() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_bulk_phase_matched_retains_pair_q_for_external_matching() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_c1_diagonal_N_matches_analytic() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c1_diagonal_R_particle_components() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c1_isotropic_eps_recovers_sphere_result() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c1_N_is_diagonal_for_diagonal_eps_i() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c1_R_particle_off_diagonal_remains_zero() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c2_powder_average_invariant_under_global_rotation() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c2_rotation_invariance_off_diagonal_R() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c3_complex_eps_full_tensor_inversion_matches_direct() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c3_complex_offdiagonal_eps_reduces_to_diagonal_when_delta_zero() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c3_complex_offdiagonal_eps_varies_smoothly() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_c_axis_unit() (test_C_coordinates.TestC1AbcToXyzCubic method) test_C_coordinates module test_C_covalent_radius() (test_D_element_data.TestD4CovalentRadii method) test_C_dielectric_lorentzian module test_C_mass() (test_D_element_data.TestD2AverageMasses method) test_C_most_abundant_isotope() (test_D_element_data.TestD3IsotopeMasses method) test_C_smatrix module test_C_unit_conversions module test_cache_populated_for_spreadsheet_material() (test_E_database.TestE3Caching method) test_calculate_complex() (test_A_dielectric_constant.TestA1ConstantScalar method) test_calculate_diagonal_values() (test_A_dielectric_constant.TestA2ConstantTensor method) test_calculate_epsilon_returns_3x3() (test_F_incoherent.TestF1IncoherentThickLayer method) (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) test_calculate_independent_of_frequency() (test_A_dielectric_constant.TestA2ConstantTensor method) test_calculate_matrices_sets_delta_shape() (test_B_layer.TestB3QAndMatrices method) test_calculate_off_diagonal_zero() (test_A_dielectric_constant.TestA2ConstantTensor method) test_calculate_q_glass_normal_incidence() (test_B_layer.TestB3QAndMatrices method) test_calculate_q_vacuum_normal_incidence() (test_B_layer.TestB3QAndMatrices method) test_calculate_real() (test_A_dielectric_constant.TestA1ConstantScalar method) test_calculate_returns_3x3_complex() (test_C_dielectric_lorentzian.TestC7DFT method) test_calculate_s_dtype_complex() (test_C_smatrix.TestC3CalculateS method) test_calculate_s_shape() (test_C_smatrix.TestC3CalculateS method) test_calculate_shape() (test_A_dielectric_constant.TestA2ConstantTensor method) test_carbon_z_is_6() (test_E_symmetry.TestE4GetAtomicNumbers method) test_case_insensitivity() (test_A_length_units.TestA1ConvertLengthUnits method) test_castep_25_mode_7_activity_uses_pdgui_display_conversion() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_25_official_atomic_polar_tensors_are_read_and_translationally_invariant() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_25_raman_tensors_follow_the_phonon_mode_order() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_atomic_derivatives_are_projected_with_the_phonon_mode_phase() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_atomic_derivatives_replace_preprojected_fallback_tensors() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_atomic_raman_derivative_block_is_read_in_cartesian_layout() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_castep_raman_tensors_convert_back_to_castep_a4_per_amu_activities() (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) test_cell_volume_line() (test_H_cif.TestH3CifContent method) test_channel_count_mismatch_emits_warning() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1DApproximateESChannelWarning method) test_cif_contains_atom_site_fract_x() (test_H_cif.TestH1WriteCif method) test_cif_contains_cell_angle_alpha() (test_H_cif.TestH1WriteCif method) test_cif_contains_cell_length_a() (test_H_cif.TestH1WriteCif method) test_cif_contains_cell_length_b() (test_H_cif.TestH1WriteCif method) test_cif_contains_cell_length_c() (test_H_cif.TestH1WriteCif method) test_cif_contains_correct_a_value() (test_H_cif.TestH1WriteCif method) test_cif_contains_data_line() (test_H_cif.TestH1WriteCif method) test_cif_contains_element_cl() (test_H_cif.TestH1WriteCif method) test_cif_contains_element_na() (test_H_cif.TestH1WriteCif method) test_cif_contains_end_marker() (test_H_cif.TestH1WriteCif method) test_cif_loop_block() (test_H_cif.TestH1WriteCif method) test_cis_configuration_0() (PDielec.Tests.Calculator.test_B_geometry.TestB3Torsion method) test_cm_to_angstrom() (test_A_length_units.TestA1ConvertLengthUnits method) test_coherent_amplitude_invariant_for_multiple_rotations() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_coherent_amplitude_invariant_general_R() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_coherent_amplitude_invariant_off_diagonal_R() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_coherent_amplitude_invariant_under_complex_unitary_rotation() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_coherent_amplitude_invariant_under_real_rotation() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_coherent_depth_always_retains_pair_q() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_coherent_depth_is_independent_of_bulk_match_tolerance() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_coherent_depth_scales_quadratically_for_uniform_field() (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) test_coherent_film_regime_gives_basis_independent_result() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3WithImplementation method) test_coherent_final_state_amplitudes_is_explicit_diagnostic_collapse() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_collection_angle_resolver() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_collinear_180() (PDielec.Tests.Calculator.test_B_geometry.TestB2Angle method) test_com_fractional_midpoint() (test_F_molecular.TestF2CentreOfMass method) test_com_mass() (test_F_molecular.TestF2CentreOfMass method) test_com_subset_of_atoms() (test_F_molecular.TestF2CentreOfMass method) test_com_unequal_masses() (test_F_molecular.TestF2CentreOfMass method) test_com_xyz_midpoint() (test_F_molecular.TestF2CentreOfMass method) test_com_xyz_returns_array() (test_F_molecular.TestF2CentreOfMass method) test_common_elements_present() (test_D_element_data.TestD1ElementMappings method) test_common_properties() (PDielec.Tests.Calculator.test_C_depolarisation.TestC1SpherePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC3NeedlePolarisation method) test_common_properties_oblate() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_common_properties_prolate() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_complex_eps() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) test_complex_matrix_matches_numpy() (test_A_math_utilities.TestA4ExactInv4x4 method) test_complex_n() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD1CalculatePermittivity method) test_complex_nac_linearity_and_phase() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_complex_permittivity_stored() (test_D_material_classes.TestD1Constant method) test_complex_symmetric_phase_invariance() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF3ComplexSymmetricTensor method) test_complex_symmetric_reciprocity() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF3ComplexSymmetricTensor method) test_complex_tensor_result_is_real_and_positive() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF3ComplexSymmetricTensor method) test_concrete_values() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA2RotationAboutZ method) test_consistent_with_rotation_matrix() (PDielec.Tests.Calculator.test_E_euler_angles.TestE3EulerRotation method) test_constant_eps_independent_of_frequency() (test_B_layer.TestB2CalculateEpsilon method) test_contributions_from_drude_far_from_resonance() (test_A_dielectric_constant.TestA3BaseHelpers method) test_contributions_from_modes_zero_modes() (test_A_dielectric_constant.TestA3BaseHelpers method) test_convergence_to_bulk_limit_is_monotone_in_envelope() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_convergence_with_n_sublayers() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance method) test_convert_abc_to_unitcell_returns_lattice() (test_G_coordinate_io.TestG3AbcRoundTrip method) test_convert_abc_to_unitcell_round_trip() (test_B_lattice.TestB3MonoclinicLattice method) test_convert_unitcell_to_abc_roundtrip() (test_B_lattice.TestB1CubicLattice method) test_corner_at_one() (test_C_coordinates.TestC1AbcToXyzCubic method) test_corners_are_3d() (test_G_coordinate_io.TestG2BoundingBox method) test_corners_count() (test_G_coordinate_io.TestG2BoundingBox method) test_cross_polarisation_near_zero() (test_E_fresnel.TestE1SingleInterface method) test_crossed_channel_strength_invariant() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA5ComplexPhaseInvariance method) test_crossed_contraction_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA3IsotropicInvariance method) test_crystal_chi2_dat_internal_units() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3BCrystalParser method) test_crystal_chi2_from_output_without_companion() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3BCrystalParser method) test_crystal_eo_setting_disabled_passes_no_chi2() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_eo_setting_enabled_passes_reader_chi2() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_infrared (in module PDielec.pdmake) test_crystal_raman (in module PDielec.pdmake) test_crystal_raman_layer_selection_can_follow_reordered_nac_modes() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_raman_modal_pairs_respects_mode_selection_mask() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_raman_modal_pairs_selection_can_follow_reordered_nac_modes() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_raman_respects_mode_selection_mask() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_crystal_raman_tensors_convert_to_a4_per_amu_display_activities() (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) test_crystal_stokes_radiation_prefactor() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_cubic_volume_angstrom() (test_D_volume_density.TestD1GetVolume method) test_custom_thickness() (test_B_layer.TestB1Instantiation method) test_d1_ellipsoid_sphere_limit_all_eigenvalues_equal() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d1_ellipsoid_sphere_limit_L_is_identity_over_3() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d1_sphere_limit_recovers_sphere_Raman() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_ellipsoid_oblate_normal_axis_large() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_ellipsoid_principal_values_between_0_and_1() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_ellipsoid_prolate_long_axis_small() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_ellipsoid_sum_rule_various_aspect_ratios() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_needle_sum_rule() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_oblate_plate_limit() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_plate_sum_rule() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_prolate_needle_limit() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2_sphere_sum_rule() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d2byamuang2_from_components() (test_B_derived_constants.TestB8D2ByAmuAng2 method) test_d2byamuang2_positive() (test_B_derived_constants.TestB8D2ByAmuAng2 method) test_d3_isotropic_particle_ellipsoid_N_diagonal_in_principal_frame() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d3_N_axis_formula_for_scalar_eps_and_ellipsoid() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d3_sphere_limit_matches_sphere_N() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d4_rotating_all_tensors_together_leaves_powder_average_unchanged() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_d4_rotating_only_R_changes_result_for_anisotropic_case() (in module PDielec.Tests.Powder_Raman.test_D_ellipsoid_depolarisation) test_D_element_data module test_D_material_classes module test_D_system module test_d_to_chi2_factor() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) test_D_volume_density module test_db_material_optical_permittivity_real() (test_E_database.TestE5DatabaseMaterialSanity method) test_default_a_equals_one() (test_B_lattice.TestB5DefaultUnitCell method) test_default_is_identity() (test_B_lattice.TestB5DefaultUnitCell method) test_default_thickness() (test_B_layer.TestB1Instantiation method) test_degenerate_to_rotation_does_not_change_observable_nac_results() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_del_invalid_position_does_not_crash() (test_D_system.TestD1LayerManagement method) test_del_layer_removes_it() (test_D_system.TestD1LayerManagement method) test_density_positive_with_atoms() (test_D_volume_density.TestD2GetDensity method) test_density_set() (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) (test_D_material_classes.TestD6SellmeierMaterial method) test_density_units_consistency() (test_D_volume_density.TestD2GetDensity method) test_determinant_one() (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) test_determinant_one_various_angles() (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) test_diagonal_abc_average() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) test_diagonal_components_at_tabulation_point() (test_B_dielectric_tabulated.TestB4Tabulate6 method) test_diagonal_components_distinct() (test_B_dielectric_tabulated.TestB3Tabulate3 method) test_diagonal_elements_all_equal() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) test_diagonal_elements_equal() (test_B_dielectric_tabulated.TestB2Tabulate1 method) test_diagonal_elements_equal_for_isotropic() (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) test_diagonal_matrix_inverse() (test_A_math_utilities.TestA3ExactInv3x3 method) (test_A_math_utilities.TestA4ExactInv4x4 method) test_diagonal_one_third() (PDielec.Tests.Calculator.test_C_depolarisation.TestC1SpherePolarisation method) test_diagonal_ones() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA3UnitTensor method) test_diagonal_values() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA1DiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA2ComplexDiagonalTensor method) test_diagonal_values_differ() (test_C_dielectric_lorentzian.TestC2DrudeLorentzRhombic method) (test_C_dielectric_lorentzian.TestC5FPSQRhombic method) test_different_builtin_materials_different_objects() (test_E_database.TestE3Caching method) test_different_final_states_sum_incoherently() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_dispersive_layer_gives_different_result() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE2LargeRamanShift method) test_display_flags_preserve_following_suite() (in module PDielec.Tests.General.test_pdmake_arguments) test_dominant_to_by_nac_path_reports_overlap() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_double_application() (PDielec.Tests.Calculator.test_E_euler_angles.TestE3EulerRotation method) test_double_rotation_composes() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA5SimilarityTransform method) test_doubling_ratio() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB3ThicknessScaling method) test_dtype_complex() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA2ComplexDiagonalTensor method) test_dtype_real() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA1DiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA3UnitTensor method) test_e1_direction_cosine_mean_is_zero() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e1_direction_cosine_mean_squared_is_one_third() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e1_mean_cross_terms_near_zero() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e1_rotations_are_orthogonal() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e1_rotations_have_det_plus_one() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e2_diagonal_tensor_VH_converges_to_analytic() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e2_diagonal_tensor_VV_converges_to_analytic() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e2_error_decreases_with_more_samples() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e2_isotropic_tensor_convergence() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e2_offdiagonal_tensor_depolarisation_ratio_converges() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e3_isotropic_sphere_numerical_rotation_invariant() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e3_offdiagonal_rotation_invariant() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_depolarisation_ratio_correct_for_isotropic() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_depolarisation_ratio_correct_for_offdiagonal() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_numerical_VV_larger_than_analytical_VH_for_diagonal() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_VV_and_VH_positive() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_VV_larger_than_VH_for_isotropic_tensor() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_e4_VV_VH_sum_equals_total() (in module PDielec.Tests.Powder_Raman.test_E_orientation_averaging) test_E_database module test_E_fresnel module test_E_symmetry module test_edges_count() (test_G_coordinate_io.TestG2BoundingBox method) test_effective_tensor_has_one_input_and_one_output_factor() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_effective_tensor_is_rotation_covariant_with_distinct_optical_factors() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_effective_tensor_uses_transpose_not_hermitian_conjugate() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_electron_mass() (test_A_fundamental_constants.TestA1FundamentalValues method) test_element_1_is_H() (test_D_element_data.TestD1ElementMappings method) test_element_26_is_Fe() (test_D_element_data.TestD1ElementMappings method) test_element_6_is_C() (test_D_element_data.TestD1ElementMappings method) test_element_8_is_O() (test_D_element_data.TestD1ElementMappings method) test_elementary_charge() (test_A_fundamental_constants.TestA1FundamentalValues method) test_empty_input() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_empty_mode_list_gives_zero() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_empty_returns_P1() (test_E_symmetry.TestE1EmptyCellSymmetry method) test_empty_system_has_no_layers() (test_D_system.TestD1LayerManagement method) test_energy_conservation_lossless() (test_E_fresnel.TestE1SingleInterface method) test_eo_corrected_sphere_analytic_and_sobol_averages_agree() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_eo_correction_operates_directly_on_reader_tensors() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ10ReaderTensorConvention method) test_eo_correction_uses_angstrom_r_epsilon_units() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ10ReaderTensorConvention method) test_epsilon_infinity_added() (test_B_dielectric_tabulated.TestB2Tabulate1 method) test_epsilon_infinity_set() (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) test_epsilon_infinity_shifts_result() (test_B_dielectric_tabulated.TestB3Tabulate3 method) (test_B_dielectric_tabulated.TestB4Tabulate6 method) test_equals_identity() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA3UnitTensor method) test_equilateral_60() (PDielec.Tests.Calculator.test_B_geometry.TestB2Angle method) test_equivalent_adjacent_dft_layers_are_coalesced() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) test_every_nac_mode_has_complete_to_composition() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_experimental_reader_disables_optical_symmetrisation_by_default() (in module PDielec.Tests.General.test_experiment_reader_defaults) test_explicit_s_from_unit_matrix() (test_C_smatrix.TestC3CalculateS method) test_exported_raman_activities_use_settings_table_units() (in module PDielec.Tests.Powder_Raman.test_L_spreadsheet_units) test_F_continuity_at_zero_delta_k() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16PhasMatchingFactor method) test_F_equals_integral_exactly() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16PhasMatchingFactor method) test_F_incoherent module test_F_molecular module test_F_normalized_decays_for_mismatched_pairs() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16PhasMatchingFactor method) test_F_normalized_is_unity_for_zero_delta_k() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16PhasMatchingFactor method) test_face_centre() (test_C_coordinates.TestC1AbcToXyzCubic method) test_fallback_matches_diagonal_ellipsoid_optics() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_far_above_resonance_approaches_eps_inf() (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) test_fcc_number() (test_E_symmetry.TestE3FccCell method) test_fcc_symbol_contains_F() (test_E_symmetry.TestE3FccCell method) test_Fe_mass() (test_D_element_data.TestD2AverageMasses method) test_file_content_contains_end() (test_H_cif.TestH2WriteCifToFile method) test_file_is_created() (test_H_cif.TestH2WriteCifToFile method) test_file_with_description() (test_H_cif.TestH2WriteCifToFile method) test_final_state_amplitudes_raises_for_multi_group_final_state() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_fine_structure_approx_1_over_137() (test_B_derived_constants.TestB3FineStructure method) test_fine_structure_from_fundamentals() (test_B_derived_constants.TestB3FineStructure method) test_fine_structure_positive() (test_B_derived_constants.TestB3FineStructure method) test_finite_field_native_to_average_mass_projection() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_finite_field_reader_derives_raw_displacement_dataset_tensors() (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) test_finite_field_reader_detects_json_schema() (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) test_finite_field_reader_loads_core_tensors_and_average_masses() (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) test_finite_field_reader_recalculates_modes_from_force_constants() (in module PDielec.Tests.Crystal_Raman.test_M_finite_field_reader) test_for_root_directory() (in module PDielec.pdmake) test_formula_at_known_wavelength() (test_C_dielectric_lorentzian.TestC6Sellmeier method) test_forward_inverse_round_trip() (test_D_element_data.TestD1ElementMappings method) test_forward_nonzero_internal_q_is_not_resolved_when_external_q_is_zero() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_forward_scatter_diagnostics_map_physical_layer_to_reversed_system_layer() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_forward_scatter_selects_TO_at_large_L() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_forward_zero_q_polar_mode_is_resolved_final_state_in_bulk() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_four_gives_two() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) test_four_pair_backscattering_model() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_fpsq_is_tensor() (test_E_database.TestE5DatabaseMaterialSanity method) test_fractional_coordinates_present() (test_H_cif.TestH3CifContent method) test_frequencies_length_matches_hessian() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_frequencies_unchanged() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ4BackwardCompat method) test_fs11_layer_coherence_group_controls_cross_layer_terms() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_fs14_near_zero_q_rules_depend_on_coherence_regime() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_fs4_nac_branch_mapping_uses_overlap_not_sorted_index() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_fs6_nonpolar_key_ignores_q_direction_and_magnitude() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_fs7_q_class_key_uses_direction_not_magnitude() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_fs9_selection_follows_dominant_to_by_nac_map() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_full_calculation() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF2ComplexPhaseFull method) test_full_intensity_is_positive_small_shift() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE1ZeroShiftLimit method) test_full_intensity_positive_large_shift() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl method) test_function_callable_matches_calculate() (test_A_dielectric_constant.TestA1ConstantScalar method) test_G_coordinate_io module test_generic_invalid_mass_reference_is_not_cached() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_generic_reader_enables_optical_symmetrisation_by_default() (in module PDielec.Tests.General.test_experiment_reader_defaults) test_generic_reference_supports_native_mass_representations() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_generic_transform_corrects_single_mode_phase_flip() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ12GenericRamanTensorBasisTransform method) test_generic_transform_rotates_degenerate_subspace() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ12GenericRamanTensorBasisTransform method) test_get_density() (test_D_material_classes.TestD1Constant method) test_get_density_zero() (test_D_material_classes.TestD2NoMatrix method) test_get_highest_frequency() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_get_information_contains_freq_range() (test_D_material_classes.TestD7TabulatedMaterial method) test_get_information_returns_string() (test_D_material_classes.TestD8MaterialBaseHelpers method) test_get_layer_returns_correct_object() (test_D_system.TestD1LayerManagement method) test_get_lowest_frequency() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_get_name() (test_D_material_classes.TestD1Constant method) (test_D_material_classes.TestD2NoMatrix method) (test_D_material_classes.TestD3External method) test_get_optical_permittivity_equals_eps_inf() (test_D_material_classes.TestD4DrudeLorentzMaterial method) test_get_optical_permittivity_returns_float() (test_D_material_classes.TestD1Constant method) test_get_permittivity_function_callable() (test_D_material_classes.TestD8MaterialBaseHelpers method) test_get_permittivity_object_identity() (test_D_material_classes.TestD3External method) test_get_permittivity_object_not_none() (test_D_material_classes.TestD8MaterialBaseHelpers method) test_get_substrate_returns_set_substrate() (test_D_system.TestD2SubstrateSuperstate method) test_get_superstrate_returns_set_superstrate() (test_D_system.TestD2SubstrateSuperstate method) test_global_complex_phase_invariance() (in module PDielec.Tests.Powder_Raman.test_A_raman_tensor_algebra) test_grouped_sum_equals_raw_sum() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) test_h2_gives_one_molecule() (test_F_molecular.TestF1MolecularContents method) test_H_cif module test_H_covalent_radius() (test_D_element_data.TestD4CovalentRadii method) test_H_mass() (test_D_element_data.TestD2AverageMasses method) test_H_mass_not_less_than_1() (test_D_element_data.TestD2AverageMasses method) test_H_most_abundant_isotope() (test_D_element_data.TestD3IsotopeMasses method) test_hartree2ev_times_charge_matches_hartree() (test_C_unit_conversions.TestC1EnergyRoundTrips method) test_hartree_from_ev() (test_B_derived_constants.TestB7Hartree method) test_hartree_magnitude() (test_B_derived_constants.TestB7Hartree method) test_hartree_times_avogadro_positive() (test_C_unit_conversions.TestC1EnergyRoundTrips method) test_hartree_to_ev() (test_A_fundamental_constants.TestA1FundamentalValues method) test_hbar_from_planck() (test_B_derived_constants.TestB1Hbar method) test_hbar_positive() (test_B_derived_constants.TestB1Hbar method) test_help_exits_without_reading_input() (in module PDielec.Tests.General.test_cli_release_smoke) test_high_absorption_R_approaches_1() (test_E_fresnel.TestE3AbsorbingMedium method) test_high_frequency_approaches_eps_inf() (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) test_higher_absorption_gives_lower_or_equal_saturated_signal() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation method) test_hkl_000_is_origin() (test_C_coordinates.TestC3HklToXyz method) test_hkl_100() (test_C_coordinates.TestC3HklToXyz method) test_hkl_110() (test_C_coordinates.TestC3HklToXyz method) test_hydrogen_z_is_1() (test_E_symmetry.TestE4GetAtomicNumbers method) test_i1_N_continuous_across_resonance() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i1_no_nan_near_resonance() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i1_R_particle_finite_near_resonance() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i2_depolarisation_ratio_stable() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i2_VH_converges_with_more_samples() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i2_VV_converges_with_more_samples() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i3_peak_height_scales_inversely_with_sigma() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i3_peak_position_independent_of_grid_spacing() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i4_mode_ordering_invariance_analytical() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i4_mode_reorder_reverse() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_complex_phase_does_not_change_intensity() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_raman_intensities_accepts_complex_tensors_without_cast_warning() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_raman_intensities_complex_phase_does_not_change_activity() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_raman_intensities_parallel_column() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_raman_intensities_perpendicular_column() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_i5_raman_tensor_scaling_by_2_gives_4x_intensity() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_identical_media_trivial() (PDielec.Tests.Calculator.test_G_effective_medium.TestG1AveragedPermittivity method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG2Maxwell method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG3MaxwellSihvola method) test_identical_points_distance_zero() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_identity_born_diagonal_mode_x() (PDielec.Tests.Calculator.test_F_normal_modes.TestF1OscillatorStrengths method) test_identity_gives_zero_angles() (PDielec.Tests.Calculator.test_E_euler_angles.TestE2DetermineEulerAngles method) test_identity_internal_field_gives_crystal_tensor() (PDielec.Tests.Calculator.test_G_effective_medium.TestG5InternalFieldTensor method) test_identity_inverts_to_identity() (test_A_math_utilities.TestA2ExactInv2x2 method) (test_A_math_utilities.TestA3ExactInv3x3 method) (test_A_math_utilities.TestA4ExactInv4x4 method) test_identity_rotation_leaves_matrix_unchanged() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA5SimilarityTransform method) test_identity_tensor_average_is_one() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) test_imaginary_part_non_negative() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) test_imaginary_part_positive_near_resonance() (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) test_imaginary_part_positive_near_to() (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) test_inactive_does_not_corrupt_active() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC1RamanInactiveLayers method) test_incoherent_average_phase_flag_true() (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) test_incoherent_depth_is_subdivision_stable() (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) test_incoherent_depth_local_intensity_is_added_after_squaring() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_incoherent_depth_scales_linearly_for_uniform_field() (in module PDielec.Tests.Crystal_Raman.test_H_depth_integration) test_incoherent_failure_is_large_not_numerical_noise() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_incoherent_layers_degenerate_subspace_is_basis_invariant() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1BModalPairQGrouping method) test_incoherent_sum_changes_at_45_degrees() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_incoherent_sum_changes_under_forward_rotation() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_incoherent_thick_flag_true() (test_F_incoherent.TestF1IncoherentThickLayer method) test_incomplete_reference_cannot_support_mass_reprojection() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_increasing_kappa_increases_R() (test_E_fresnel.TestE3AbsorbingMedium method) test_individual_pytest_group_remains_available() (in module PDielec.Tests.General.test_pdmake_arguments) test_intensity_at_nac_mode_not_tiny() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) test_internal_field_tensor_shape() (PDielec.Tests.Calculator.test_G_effective_medium.TestG5InternalFieldTensor method) test_interpolated_midpoint_bounded() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_invalid_laser_is_rejected() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_invalid_stokes_modes_are_excluded() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_invariant_under_basis_rotation() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) test_inverse_C_is_6() (test_D_element_data.TestD1ElementMappings method) test_inverse_H_is_1() (test_D_element_data.TestD1ElementMappings method) test_inverse_O_is_8() (test_D_element_data.TestD1ElementMappings method) test_inverse_square_root_volume_scaling() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1BChi2UnitConversion method) test_is_coherent_false() (test_F_incoherent.TestF1IncoherentThickLayer method) test_is_coherent_flag() (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) test_is_coherent_true_for_base_layer() (test_B_layer.TestB1Instantiation method) test_is_scalar_delegates() (test_D_material_classes.TestD3External method) test_is_scalar_false() (test_A_dielectric_constant.TestA2ConstantTensor method) (test_B_dielectric_tabulated.TestB2Tabulate1 method) (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) (test_D_material_classes.TestD4DrudeLorentzMaterial method) test_is_scalar_true() (test_A_dielectric_constant.TestA1ConstantScalar method) (test_B_dielectric_tabulated.TestB1TabulateScalar method) (test_C_dielectric_lorentzian.TestC6Sellmeier method) (test_D_material_classes.TestD1Constant method) (test_D_material_classes.TestD2NoMatrix method) (test_D_material_classes.TestD6SellmeierMaterial method) test_is_tensor_delegates() (test_D_material_classes.TestD3External method) test_is_tensor_false() (test_A_dielectric_constant.TestA1ConstantScalar method) (test_B_dielectric_tabulated.TestB1TabulateScalar method) (test_C_dielectric_lorentzian.TestC6Sellmeier method) (test_D_material_classes.TestD1Constant method) (test_D_material_classes.TestD6SellmeierMaterial method) test_is_tensor_true() (test_A_dielectric_constant.TestA2ConstantTensor method) (test_B_dielectric_tabulated.TestB2Tabulate1 method) (test_B_dielectric_tabulated.TestB3Tabulate3 method) (test_B_dielectric_tabulated.TestB4Tabulate6 method) (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) (test_C_dielectric_lorentzian.TestC7DFT method) (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) test_isotropic_result() (PDielec.Tests.Calculator.test_G_effective_medium.TestG2Maxwell method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG4Balan method) test_isotropic_result_diagonal() (PDielec.Tests.Calculator.test_G_effective_medium.TestG1AveragedPermittivity method) test_isotropic_sphere_particle_kernel_has_surface_optical_denominator() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_isotropic_tensor_no_depolarisation() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_Ixx_analytic() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA2RotationAboutZ method) test_Ixx_plus_Iyy_is_constant() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA2RotationAboutZ method) test_Ixy_analytic() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA2RotationAboutZ method) test_j11_resonance_shifts_with_matrix_permittivity() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_j11_surface_mode_resonance_near_minus_2() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_joule_and_hartree_reciprocal() (test_C_unit_conversions.TestC1EnergyRoundTrips method) test_k4_isotropic_eps_gives_zero_VH_for_isotropic_R() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_k4_isotropic_R_anisotropic_eps_makes_anisotropic_R_particle() (in module PDielec.Tests.Powder_Raman.test_C_anisotropic_sphere) test_kbr_density() (test_E_database.TestE1BuiltinFallbacks method) test_known_harmonic_frequency() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_known_inverse() (test_A_math_utilities.TestA2ExactInv2x2 method) test_known_sheet_returns_material() (test_E_database.TestE4LoadSpreadsheet method) test_label_format_group() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_label_format_single() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_labels_count() (test_G_coordinate_io.TestG2BoundingBox method) test_large_imaginary_part_reduces_signal_vs_real() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF1ComplexPermittivitySign method) test_last_two_indices_symmetric() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) test_lattice_is_5_times_identity() (test_B_lattice.TestB1CubicLattice method) test_lattice_is_diagonal() (test_B_lattice.TestB2OrthorhombicLattice method) test_layer_order_is_reversed() (test_D_system.TestD4ReversedSystem method) test_layer_order_preserved() (test_D_system.TestD1LayerManagement method) test_layered_calculator_exposes_phase3_optical_diagnostics() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_layers_with_different_raman_activity_are_not_coalesced() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) test_ldpe_permittivity() (test_E_database.TestE1BuiltinFallbacks method) test_left_identity_S_star_I_equals_S() (test_C_smatrix.TestC1UnitMatrix method) test_legacy_add_api_still_sums_coherently() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_legacy_amplitudes_raises_for_multi_group_final_state() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_legacy_nac_result_is_preserved() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_length_matches_nions() (test_E_symmetry.TestE4GetAtomicNumbers method) test_level3_and_level2_same_order_of_magnitude() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI4IsotropicLimitMatchesDominantMode method) test_linear_scaling() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ7LinearScaling method) test_list_input_returns_array() (test_A_length_units.TestA1ConvertLengthUnits method) test_list_is_sorted() (test_E_database.TestE2SheetNamesNoFile method) test_loads_without_exception() (test_E_database.TestE4LoadSpreadsheet method) test_local_incoherent_uses_external_final_state() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_lorentzian_halfwidth_at_half_max() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_lossless_matches_analytic_fresnel() (test_E_fresnel.TestE3AbsorbingMedium method) test_low_overlap_nac_mapping_warns_and_falls_back_to_frequency() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_lst_per_axis() (test_C_dielectric_lorentzian.TestC5FPSQRhombic method) test_lst_static_limit() (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) test_M_times_inv_M_is_identity() (test_A_math_utilities.TestA2ExactInv2x2 method) (test_A_math_utilities.TestA3ExactInv3x3 method) (test_A_math_utilities.TestA4ExactInv4x4 method) test_mass_edits_and_reset_match_cartesian_projection() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_mass_scaling() (PDielec.Tests.Calculator.test_F_normal_modes.TestF2NormalModes method) test_masses_length_matches_elements() (test_G_coordinate_io.TestG1ElementsAndMasses method) test_matched_media_zero_reflectance() (test_E_fresnel.TestE1SingleInterface method) test_mdpe_permittivity() (test_E_database.TestE1BuiltinFallbacks method) test_mismatched_air_silica_subdivision_invariance() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) test_mismatched_air_superstrate_subdivision_invariance() (in module PDielec.Tests.Crystal_Raman.test_C_layered_consistency) test_missing_born_fallback_matches_zero_charge_orientation_average() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_missing_checked_sheet_is_an_error() (in module PDielec.Tests.General.test_excel_comparison) test_missing_sheet_does_not_hide_spectrum_errors() (in module PDielec.Tests.General.test_excel_comparison) test_mixed_elements() (test_E_symmetry.TestE4GetAtomicNumbers method) test_mm_to_nm() (test_A_length_units.TestA1ConvertLengthUnits method) test_modal_loop_equals_direct_product() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_modal_nac_uses_final_frequency_for_guard_and_weight() (in module PDielec.Tests.Crystal_Raman.test_W_review_regressions) test_modal_pairs_maps_to_mode_matched_nac_branch() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) test_modal_pairs_respect_incoherent_depth_integration() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1BModalPairQGrouping method) test_modes_come_first() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_molar_gas_approx_8314() (test_B_derived_constants.TestB2MolarGas method) test_molar_gas_from_fundamentals() (test_B_derived_constants.TestB2MolarGas method) test_monoclinic_volume() (test_D_volume_density.TestD1GetVolume method) test_multi_term_zero_frequency() (test_C_dielectric_lorentzian.TestC6Sellmeier method) test_multilayer_stack() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1ModalAmplitudesSumToTotal method) test_n_1_5() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD1CalculatePermittivity method) test_n_2_from_eps_4() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) test_n_equals_one_gives_one() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD1CalculatePermittivity method) test_n_sqrt2_gives_2() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD1CalculatePermittivity method) test_Na_mass() (test_D_element_data.TestD2AverageMasses method) test_nac_called_once_per_pair() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI3NACCacheCalledOncePerPair method) test_nac_called_once_per_pair_per_layer() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI3NACCacheCalledOncePerPair method) test_nac_closure_preserves_complex_tensors_without_warning() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_nac_selection_uses_dominant_to_mode_map() (in module PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle) test_native_anaddb_signed_lo_tensors() (in module PDielec.Tests.Crystal_Raman.test_X_native_abinit_eo) test_native_reader_uniform_mass_scaling_and_reset() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_nearly_degenerate_q_subspace_is_basis_invariant() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1BModalPairQGrouping method) test_negative_coords() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_nions_unchanged() (test_F_molecular.TestF1MolecularContents method) test_nm_to_angstrom() (test_A_length_units.TestA1ConvertLengthUnits method) test_no_atoms_returns_one() (test_D_volume_density.TestD2GetDensity method) test_no_contrast_gives_identity() (PDielec.Tests.Calculator.test_G_effective_medium.TestG5InternalFieldTensor method) test_no_grouping_all_distinct() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_no_layers_boundaries() (test_D_system.TestD3LayerBoundaries method) test_no_zero_or_negative_atomic_numbers_in_values() (test_D_element_data.TestD1ElementMappings method) test_no_zero_q_suppression_switch_needed() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_non_degenerate_mode_unaffected() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) test_non_negative_across_spectrum() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_nondispersive_small_difference() (PDielec.Tests.Crystal_Raman.test_E_frequency.TestE3NonDispersiveControl method) test_none_is_no_matrix() (test_E_database.TestE1BuiltinFallbacks method) test_nonpolar_classification_uses_relative_oscillator_strength() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_nonpolar_modal_pair_policy_uses_to_frequency() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) test_nonpositive_volume_rejected() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ1BChi2UnitConversion method) test_normal_x_diagonal() (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) test_normal_z_diagonal() (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) test_normalised_curves_share_raw_maximum() (in module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator) test_nujol_is_constant() (test_E_database.TestE1BuiltinFallbacks method) test_numpy_array_input() (test_A_length_units.TestA1ConvertLengthUnits method) test_numpy_arrays() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_numpy_input() (PDielec.Tests.Calculator.test_B_geometry.TestB3Torsion method) test_O_covalent_radius() (test_D_element_data.TestD4CovalentRadii method) test_O_mass() (test_D_element_data.TestD2AverageMasses method) test_O_most_abundant_isotope() (test_D_element_data.TestD3IsotopeMasses method) test_oblique_anisotropic_sm_modal_pairs_uses_selected_modes() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI5ScatteringMatrixConsistency method) test_oblique_automatic_retro_specular_and_forward_q_ext() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_off_diagonal_at_tabulation_point() (test_B_dielectric_tabulated.TestB4Tabulate6 method) test_off_diagonal_zero() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA1DiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA2ComplexDiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC1SpherePolarisation method) (test_B_dielectric_tabulated.TestB2Tabulate1 method) (test_B_dielectric_tabulated.TestB3Tabulate3 method) (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) (test_C_dielectric_lorentzian.TestC2DrudeLorentzRhombic method) (test_C_dielectric_lorentzian.TestC5FPSQRhombic method) test_official_atomic_polar_tensor_table_is_preferred_and_mapped_by_species() (in module PDielec.Tests.Powder_Raman.test_K_castep_atomic_raman) test_one_gives_one() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) test_one_layer_boundary_positions() (test_D_system.TestD3LayerBoundaries method) test_one_vs_five_sublayers() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance method) test_one_vs_ten_sublayers() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance method) test_one_vs_two_sublayers() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC2SubdivisionInvariance method) test_optical_permittivity_at_589nm() (test_C_dielectric_lorentzian.TestC6Sellmeier method) test_optical_permittivity_complex_takes_real_part() (test_A_dielectric_constant.TestA1ConstantScalar method) test_optical_permittivity_real_value() (test_A_dielectric_constant.TestA1ConstantScalar method) test_optical_permittivity_reasonable() (test_D_material_classes.TestD6SellmeierMaterial method) test_optical_permittivity_returns_eps_inf() (test_A_dielectric_constant.TestA2ConstantTensor method) test_optical_permittivity_zero_eps_inf() (test_A_dielectric_constant.TestA2ConstantTensor method) test_optical_resolver_external_q_ext_backscatter_and_forward_limits() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_optical_resolver_modal_channels_reconstruct_total_field() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_optical_subspace_grouping_uses_connected_components_not_seed_only() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_optional_sheets_absent_from_both_are_not_errors() (in module PDielec.Tests.General.test_excel_comparison) test_orientation_path_excludes_invalid_stokes_modes() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_origin_option() (test_G_coordinate_io.TestG2BoundingBox method) test_origin_stays_origin() (test_C_coordinates.TestC1AbcToXyzCubic method) test_orthogonal() (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) test_orthogonal_rotation_preserves_trace() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA5SimilarityTransform method) test_orthorhombic_volume_angstrom() (test_D_volume_density.TestD1GetVolume method) test_output_shape_is_angles_by_groups() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_p2cif (in module PDielec.pdmake) test_p_p_modal_pairs_is_positive() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI4IsotropicLimitMatchesDominantMode method) test_parallel_and_perpendicular_match_powder_placzek_channels() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_parallel_contraction_equals_a() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA3IsotropicInvariance method) test_parse_porto_notation() (in module PDielec.Tests.Crystal_Raman.test_M_porto_notation) test_parse_porto_notation_compound_polarisation() (in module PDielec.Tests.Crystal_Raman.test_M_porto_notation) test_parse_porto_notation_rejects_unsupported_forms() (in module PDielec.Tests.Crystal_Raman.test_M_porto_notation) test_partial_grouping() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_particle_eo_api_has_no_propagation_direction() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_eo_is_rotation_covariant() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_eo_matches_direct_contraction_and_does_not_modify_input() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_eo_respects_complete_mode_phase_reversal() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_eo_zero_limits_and_linear_scaling() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_plate_kernel_matches_bulk_eo_kernel() (in module PDielec.Tests.Powder_Raman.test_L_particle_eo_and_effective_tensor) test_particle_raman_tensor_shape() (PDielec.Tests.Calculator.test_G_effective_medium.TestG5InternalFieldTensor method) test_pdcompare_without_excel_output() (in module PDielec.Tests.General.test_cli_release_smoke) test_pdgui (in module PDielec.pdmake) test_pdmake_checks_settings_and_reports_missing_sheets() (in module PDielec.Tests.General.test_excel_comparison) test_peak_at_mode_frequency() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_peaks_include_to_and_nac_frequencies() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) test_permittivity_function_returns_constant() (test_D_material_classes.TestD1Constant method) test_permittivity_is_one() (test_D_material_classes.TestD2NoMatrix method) test_permittivity_object_type() (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) (test_D_material_classes.TestD6SellmeierMaterial method) test_permutation_matrix_permutes_diagonal() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA5SimilarityTransform method) test_phase3_diagnostic_path_does_not_change_existing_intensity_calculation() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_phase3_modal_diagnostic_matches_existing_coherent_all_modal_pairs() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_phase3_modal_diagnostic_rejects_incoherent_degenerate_channel_case() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_phase3_modal_diagnostic_rejects_non_approximate_es_for_now() (in module PDielec.Tests.Crystal_Raman.test_T_fs_phase3_optical_channel_resolver) test_phase4_coherent_all_nonpolar_mode_matches_total_field_integral() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_phase4_group_q_sums_same_final_state_coherently() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_phase4_incoherent_depth_squares_local_final_state_integrand() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_phase4_incoherent_forward_cross_pairs_share_external_final_state() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_phase4_incoherent_nonpolar_mode_groups_coherently() (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) test_phonon_subspace_grouping_uses_connected_components_not_seed_only() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_phonon_subspace_sums_tensors_for_nearly_degenerate_branches() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_phonopy_bundled_mass_recalculation() (in module PDielec.Tests.Calculator.test_I_raman_mass_normalization) test_pi_theta_flips_xy() (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) test_planck_constant() (test_A_fundamental_constants.TestA1FundamentalValues method) test_pool_path_matches_serial() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1CModalPairParallel method) test_positive_definite_gives_real_positive_freqs() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_positive_diagonal_strengths() (PDielec.Tests.Calculator.test_F_normal_modes.TestF3InfraredIntensities method) test_positive_x_not_absurdly_large() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH2CalculateSizeFactor method) test_powder_atr (in module PDielec.pdmake) test_powder_eo_changes_tensors_but_not_particle_frequencies() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_disabled_matches_zero_chi2() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_enabled_changes_nonzero_chi2_spectrum() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_is_bypassed_when_matrix_is_none() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_orientation_selection_follows_dominant_to_mode() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_sampling_is_deterministic() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_eo_zero_born_charges_no_change() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_fallback_excludes_invalid_frequencies() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_powder_infrared (in module PDielec.pdmake) test_powder_invalid_laser_wavelength_is_rejected() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_powder_laser_wavelength_controls_stokes_weight() (in module PDielec.Tests.Powder_Raman.test_N_missing_polar_data) test_powder_particle_modes_selection_follows_dominant_to_mode() (in module PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle) test_powder_raman (in module PDielec.pdmake) test_pp_equals_ss_for_isotropic_tensor() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD1ReciprocityApproximate method) test_preader (in module PDielec.pdmake) test_preserves_vector_length() (PDielec.Tests.Calculator.test_E_euler_angles.TestE3EulerRotation method) test_program_labels_preserve_reader_identifiers() (in module PDielec.Tests.General.test_gui_program_names) test_projector_equals_coherent_amplitude() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_ps_equals_sp_full() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD2ReciprocityFullCalculation method) test_ps_equals_sp_several_symmetric_tensors_full() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD2ReciprocityFullCalculation method) test_ps_equals_sp_symmetric_tensor() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD1ReciprocityApproximate method) test_ptfe_density() (test_E_database.TestE1BuiltinFallbacks method) test_pythagorean_triple_3_4_5() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) test_qe_electro_optic_block() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ9QEParser method) test_qe_elop_tns_xml_block() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ9QEParser method) test_qe_elop_tns_xml_preferred_over_log() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ9QEParser method) test_qe_log_a2_and_tensors_xml_raman_paths_agree_for_matching_dyng() (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) test_qe_tensors_xml_raman_preferred_over_lower_precision_log_blocks() (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) test_quadratic_scaling() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB1UniformFieldLimit method) test_quoted_reader_and_filename() (in module PDielec.Tests.General.test_pdmake_arguments) test_R_T_sum_to_one_for_any_thickness() (test_E_fresnel.TestE2FabryPerotLayer method) test_radii_in_angstrom_range() (test_D_element_data.TestD4CovalentRadii method) test_radii_increase_down_group_1() (test_D_element_data.TestD4CovalentRadii method) test_raman_intensities_isotropic_zero_perp() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_raman_intensities_sum_parallel_perp() (in module PDielec.Tests.Powder_Raman.test_I_numerical_stability) test_reader_tensors_already_include_volume_scaling() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_real_elements_positive_radius() (test_D_element_data.TestD4CovalentRadii method) test_real_eps_gives_real_n() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) test_reciprocal_lattice_updated() (test_B_lattice.TestB4SetLattice method) test_records_can_build_accumulator() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_redheffer_none_treated_as_unit() (test_C_smatrix.TestC2Redheffer method) test_reflectance_varies_with_thickness() (test_E_fresnel.TestE2FabryPerotLayer method) test_resolver_classifications_can_be_added_directly() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_resolver_detects_degenerate_optical_subspace() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5WithImplementation method) test_resolver_gives_basis_independent_intensity_at_normal_incidence() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5WithImplementation method) test_result_between_media() (PDielec.Tests.Calculator.test_G_effective_medium.TestG2Maxwell method) test_result_in_range() (PDielec.Tests.Calculator.test_B_geometry.TestB2Angle method) (PDielec.Tests.Calculator.test_B_geometry.TestB3Torsion method) test_result_is_3x3_complex() (test_B_layer.TestB2CalculateEpsilon method) test_result_is_complex() (test_A_math_utilities.TestA2ExactInv2x2 method) test_result_is_complex_3x3() (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) test_result_is_real() (test_C_dielectric_lorentzian.TestC6Sellmeier method) test_result_is_smatrix_instance() (test_C_smatrix.TestC2Redheffer method) test_result_shape() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA5SimilarityTransform method) (test_C_dielectric_lorentzian.TestC4FPSQIsotropic method) test_return_type_is_complex() (test_B_dielectric_tabulated.TestB1TabulateScalar method) test_returns_complex_or_real() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH2CalculateSizeFactor method) test_returns_degrees_not_radians() (PDielec.Tests.Calculator.test_B_geometry.TestB2Angle method) (PDielec.Tests.Calculator.test_B_geometry.TestB3Torsion method) test_returns_integer() (test_F_molecular.TestF1MolecularContents method) test_returns_list() (test_E_database.TestE2SheetNamesNoFile method) test_returns_scalar() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_returns_scalar_not_array() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) test_returns_three_items() (test_G_coordinate_io.TestG2BoundingBox method) test_returns_tuple() (test_E_symmetry.TestE2SingleAtomCubic method) test_returns_two_items() (PDielec.Tests.Calculator.test_F_normal_modes.TestF5NormalModesAndFrequencies method) test_reversed_is_same_type() (test_D_system.TestD4ReversedSystem method) test_reversed_same_number_of_layers() (test_D_system.TestD4ReversedSystem method) test_reversed_substrate_becomes_superstrate() (test_D_system.TestD4ReversedSystem method) test_right_angle() (PDielec.Tests.Calculator.test_B_geometry.TestB2Angle method) test_right_identity_I_star_S_equals_S() (test_C_smatrix.TestC1UnitMatrix method) test_rotate_45_transfers_to_parallel_channel() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_rotated_layers_are_not_coalesced() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) test_rotating_tensor_matches_rotating_polarisations() (in module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator) test_rotation_convention_matches_G_R_GT() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA2RotationAboutZ method) test_rotation_preserves_degenerate_field() (PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace.TestFS5DegenerateSubspaceRotation method) test_rotation_preserves_total_field() (PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance.TestFS3BasisInvariance method) test_round_trip() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD3CalculateRefractiveIndexScalar method) (test_B_lattice.TestB2OrthorhombicLattice method) test_round_trip_abc() (test_B_lattice.TestB3MonoclinicLattice method) test_round_trip_angstrom_bohr() (test_A_length_units.TestA1ConvertLengthUnits method) (test_B_derived_constants.TestB6Angs2Bohr method) test_round_trip_random_angles() (PDielec.Tests.Calculator.test_E_euler_angles.TestE2DetermineEulerAngles method) test_round_trip_real() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) test_roundtrip_corner() (test_C_coordinates.TestC2RoundTrip method) test_roundtrip_general_point() (test_C_coordinates.TestC2RoundTrip method) test_roundtrip_origin() (test_C_coordinates.TestC2RoundTrip method) test_Rpp_matches_fresnel() (test_E_fresnel.TestE1SingleInterface method) test_rpp_matches_fresnel() (test_E_fresnel.TestE1SingleInterface method) test_Rss_matches_fresnel() (test_E_fresnel.TestE1SingleInterface method) test_rss_matches_fresnel() (test_E_fresnel.TestE1SingleInterface method) test_runs_in_system_without_error() (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) test_s21_of_two_pass_through_layers_bounded() (test_C_smatrix.TestC2Redheffer method) test_same_final_state_and_group_sums_amplitudes_coherently() (in module PDielec.Tests.Crystal_Raman.test_S_fs_phase2_amplitude_accumulator) test_same_formula_for_both_geometries() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16BulkLimits method) test_same_object_returned_from_spreadsheet() (test_E_database.TestE3Caching method) test_same_q_modal_pairs_are_coherent() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1BModalPairQGrouping method) test_same_qhat_different_q_magnitude_modal_pairs_are_coherent() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1BModalPairQGrouping method) test_same_units_unchanged() (test_A_length_units.TestA1ConvertLengthUnits method) test_same_units_unchanged_nm() (test_A_length_units.TestA1ConvertLengthUnits method) test_saturated_signal_is_finite_and_positive() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation method) test_sc_symmetry_symbol() (test_E_symmetry.TestE2SingleAtomCubic method) test_scalar_eps_gives_isotropic_tensor() (test_B_layer.TestB2CalculateEpsilon method) test_scalar_frequency_returns_complex() (test_A_math_utilities.TestA1VacuumEps method) test_scalar_value_is_one() (test_A_math_utilities.TestA1VacuumEps method) test_select_finite_layers_coalesces_when_enabled() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) test_select_finite_layers_respects_disabled_coalescing() (in module PDielec.Tests.Crystal_Raman.test_N_crystal_scenario_layer_coalesce) test_sellmeier_is_scalar() (test_E_database.TestE5DatabaseMaterialSanity method) test_set_cubic_lattice() (test_B_lattice.TestB4SetLattice method) test_set_element_names_cleans_symbols() (test_G_coordinate_io.TestG1ElementsAndMasses method) test_set_element_names_stores_names() (test_G_coordinate_io.TestG1ElementsAndMasses method) test_set_epsilon_infinity_from_list() (test_A_dielectric_constant.TestA3BaseHelpers method) test_set_epsilon_infinity_stores_array() (test_A_dielectric_constant.TestA3BaseHelpers method) test_set_epsilon_infinity_updates_calculate() (test_A_dielectric_constant.TestA2ConstantTensor method) test_set_epsilon_stores_function() (test_B_layer.TestB1Instantiation method) test_set_euler_stores_angles() (test_B_layer.TestB1Instantiation method) test_set_fractional_updates_nions() (test_C_coordinates.TestC4SetCoordinates method) test_set_fractional_updates_xyz() (test_C_coordinates.TestC4SetCoordinates method) test_set_get_atomic_masses_roundtrip() (test_G_coordinate_io.TestG1ElementsAndMasses method) test_set_get_density_roundtrip() (test_D_material_classes.TestD8MaterialBaseHelpers method) test_set_get_frequencies_roundtrip() (test_C_dielectric_lorentzian.TestC3DrudeLorentzRoundTrips method) (test_C_dielectric_lorentzian.TestC7DFT method) test_set_get_sigmas_roundtrip() (test_C_dielectric_lorentzian.TestC3DrudeLorentzRoundTrips method) (test_C_dielectric_lorentzian.TestC7DFT method) test_set_lattice_in_bohr() (test_B_lattice.TestB4SetLattice method) test_set_permittivity_object() (test_D_material_classes.TestD8MaterialBaseHelpers method) test_set_substrate_round_trip() (test_D_system.TestD2SubstrateSuperstate method) test_set_superstrate_round_trip() (test_D_system.TestD2SubstrateSuperstate method) test_set_thickness() (test_B_layer.TestB1Instantiation method) test_set_volume_converts_to_au() (test_A_dielectric_constant.TestA3BaseHelpers method) test_set_volume_stores_angstrom_value() (test_A_dielectric_constant.TestA3BaseHelpers method) test_set_xyz_updates_fractional() (test_C_coordinates.TestC4SetCoordinates method) test_set_xyz_updates_nions() (test_C_coordinates.TestC4SetCoordinates method) test_settings_values_and_headers_are_checked() (in module PDielec.Tests.General.test_excel_comparison) test_several_symmetric_tensors() (PDielec.Tests.Crystal_Raman.test_D_reciprocity.TestD1ReciprocityApproximate method) test_shape() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA1DiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA2ComplexDiagonalTensor method) (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA3UnitTensor method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC1SpherePolarisation method) (PDielec.Tests.Calculator.test_E_euler_angles.TestE1EulerRotationMatrix method) (PDielec.Tests.Calculator.test_F_normal_modes.TestF1OscillatorStrengths method) (PDielec.Tests.Calculator.test_F_normal_modes.TestF2NormalModes method) (PDielec.Tests.Calculator.test_F_normal_modes.TestF3InfraredIntensities method) (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) test_shape_is_3x3() (PDielec.Tests.Calculator.test_G_effective_medium.TestG1AveragedPermittivity method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG2Maxwell method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG3MaxwellSihvola method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG4Balan method) (test_B_dielectric_tabulated.TestB2Tabulate1 method) test_sheet_names_richer_than_builtins() (test_E_database.TestE4LoadSpreadsheet method) test_sheet_names_still_include_builtins() (test_E_database.TestE4LoadSpreadsheet method) test_sigmas_unchanged() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ4BackwardCompat method) test_signal_does_not_grow_with_more_absorption() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF1ComplexPermittivitySign method) test_signal_increases_with_thickness() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB1UniformFieldLimit method) test_signal_saturates() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation method) test_single_atom_unit_mass() (PDielec.Tests.Calculator.test_F_normal_modes.TestF2NormalModes method) test_single_inactive_layer_gives_zero() (PDielec.Tests.Crystal_Raman.test_C_layered_consistency.TestC1RamanInactiveLayers method) test_single_mode() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_sm_modal_amplitudes_nonzero() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI5ScatteringMatrixConsistency method) test_specific_values() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA1DiagonalTensor method) test_speed_of_light() (test_A_fundamental_constants.TestA1FundamentalValues method) test_speed_of_light_in_cm_per_s() (test_C_unit_conversions.TestC4SpeedOfLight method) test_split_5_matches_unsplit() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI6SubdivisionInvariance method) test_static_limit_analytic() (test_C_dielectric_lorentzian.TestC1DrudeLorentzIsotropic method) test_static_limit_analytic_per_axis() (test_C_dielectric_lorentzian.TestC2DrudeLorentzRhombic method) test_strength_invariant() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA5ComplexPhaseInvariance method) test_subblocks_consistent_with_full_matrix() (test_C_smatrix.TestC3CalculateS method) test_subspace_amplitude_projects_detector_degenerate_subspace() (in module PDielec.Tests.Crystal_Raman.test_R_fs_phase1_final_state_resolver) test_subspace_tracking_handles_a_rotated_degenerate_endpoint() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_sum_equals_total_field_p_pol() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1ModalAmplitudesSumToTotal method) test_sum_equals_total_field_s_pol() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI1ModalAmplitudesSumToTotal method) test_summed_curve_is_sum_of_individual_curves() (in module PDielec.Tests.Crystal_Raman.test_G_polar_mode_simulator) test_suppression_is_algebraic_not_exponential() (PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit.TestFS16PhasMatchingFactor method) test_symmetric() (PDielec.Tests.Calculator.test_B_geometry.TestB1Distance method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC3NeedlePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_symmetry() (PDielec.Tests.Calculator.test_F_normal_modes.TestF1OscillatorStrengths method) test_tabulated_information_contains_freq_range() (test_E_database.TestE5DatabaseMaterialSanity method) test_tensor_eps_preserved() (test_B_layer.TestB2CalculateEpsilon method) test_tensor_is_symmetric() (test_B_dielectric_tabulated.TestB4Tabulate6 method) test_tensor_not_none() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) test_tensor_unchanged_by_random_rotations() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA3IsotropicInvariance method) test_thick_absorbing_layer_suppresses_transmission() (test_F_incoherent.TestF1IncoherentThickLayer method) test_thickness_stored() (test_F_incoherent.TestF2IncoherentAveragePhaseLayer method) test_thickness_stored_correctly() (test_F_incoherent.TestF1IncoherentThickLayer method) test_thin_layer_not_strongly_affected_by_small_absorption() (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF1ComplexPermittivitySign method) test_thz2cm1_approx_33() (test_C_unit_conversions.TestC4SpeedOfLight method) test_thz2cm1_from_speed_of_light() (test_C_unit_conversions.TestC4SpeedOfLight method) test_tm_and_sm_agree() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI5ScatteringMatrixConsistency method) test_to_reordering_does_not_change_observable_nac_results() (in module PDielec.Tests.Crystal_Raman.test_R_stage2_nac_diagnostics) test_total_equals_parallel_plus_perp() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_trace_is_one() (PDielec.Tests.Calculator.test_C_depolarisation.TestC1SpherePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) (PDielec.Tests.Calculator.test_C_depolarisation.TestC3NeedlePolarisation method) test_trace_is_one_for_various_ratios() (PDielec.Tests.Calculator.test_C_depolarisation.TestC4EllipsoidPolarisation method) test_trans_configuration_180() (PDielec.Tests.Calculator.test_B_geometry.TestB3Torsion method) test_triclinic_abc_round_trip() (test_G_coordinate_io.TestG3AbcRoundTrip method) test_two_isolated_atoms_give_two_molecules() (test_F_molecular.TestF1MolecularContents method) test_two_layers_cumulative_boundaries() (test_D_system.TestD3LayerBoundaries method) test_two_mode_superposition() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_two_unit_matrices_give_unit() (test_C_smatrix.TestC2Redheffer method) test_type_string() (test_D_material_classes.TestD1Constant method) (test_D_material_classes.TestD2NoMatrix method) (test_D_material_classes.TestD3External method) (test_D_material_classes.TestD4DrudeLorentzMaterial method) (test_D_material_classes.TestD5FPSQMaterial method) (test_D_material_classes.TestD6SellmeierMaterial method) (test_D_material_classes.TestD7TabulatedMaterial method) test_um_to_angstrom() (test_A_length_units.TestA1ConvertLengthUnits method) test_unique_x_diagonal() (PDielec.Tests.Calculator.test_C_depolarisation.TestC3NeedlePolarisation method) test_unique_z_diagonal() (PDielec.Tests.Calculator.test_C_depolarisation.TestC3NeedlePolarisation method) test_unit_matrix_constructs() (test_C_smatrix.TestC1UnitMatrix method) test_unit_s11_is_zero() (test_C_smatrix.TestC1UnitMatrix method) test_unit_s12_is_identity() (test_C_smatrix.TestC1UnitMatrix method) test_unit_s21_is_identity() (test_C_smatrix.TestC1UnitMatrix method) test_unit_s22_is_zero() (test_C_smatrix.TestC1UnitMatrix method) test_unnormalised_normal_same_result() (PDielec.Tests.Calculator.test_C_depolarisation.TestC2PlatePolarisation method) test_unsorted_input_is_handled() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestGroupDegenerateModes method) test_vacuum_density_is_zero() (test_E_database.TestE1BuiltinFallbacks method) test_vacuum_eps_gives_n1() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD2CalculateRefractiveIndex method) test_vacuum_permeability() (test_A_fundamental_constants.TestA1FundamentalValues method) test_vacuum_permittivity_is_one() (test_E_database.TestE1BuiltinFallbacks method) test_vasp_skelton_raman_tensors_convert_to_a4_per_amu_display_activities() (in module PDielec.Tests.Powder_Raman.test_J_reader_conventions) test_very_small_x_near_one() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH2CalculateSizeFactor method) test_very_thin_signal_smaller_than_saturated() (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB4AbsorbingSaturation method) test_vf_one_returns_crystal_avg() (PDielec.Tests.Calculator.test_G_effective_medium.TestG1AveragedPermittivity method) test_vf_zero_returns_medium() (PDielec.Tests.Calculator.test_G_effective_medium.TestG1AveragedPermittivity method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG2Maxwell method) (PDielec.Tests.Calculator.test_G_effective_medium.TestG3MaxwellSihvola method) test_vf_zero_returns_near_zero() (PDielec.Tests.Calculator.test_G_effective_medium.TestG4Balan method) test_vibanalysis (in module PDielec.pdmake) test_volume_positive() (test_D_volume_density.TestD1GetVolume method) test_volume_scales_with_units() (test_D_volume_density.TestD1GetVolume method) test_waterfall_renders_without_legacy_colormap_api() (in module PDielec.Tests.General.test_azimuthal_plot_compatibility) test_wavenumber_consistent_with_planck() (test_B_derived_constants.TestB5Wavenumber method) test_wavenumber_from_hertz() (test_B_derived_constants.TestB5Wavenumber method) test_wavenumber_positive() (test_B_derived_constants.TestB5Wavenumber method) test_wavenumber_positive_and_small() (test_C_unit_conversions.TestC4SpeedOfLight method) test_xx_amplitude() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_xx_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_xx_strength() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_xy_equals_d() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_xy_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_xz_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_yx_equals_d() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_yy_amplitude() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_yy_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_yy_strength() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_zero_angles_leave_vector_unchanged() (PDielec.Tests.Calculator.test_E_euler_angles.TestE3EulerRotation method) test_zero_born_charges_no_correction() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ8ZeroBornCharges method) test_zero_born_charges_zero_strengths() (PDielec.Tests.Calculator.test_F_normal_modes.TestF1OscillatorStrengths method) test_zero_chi2_no_change() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ5ZeroChi2 method) test_zero_euler_rotation_leaves_diagonal_tensor_diagonal() (test_B_layer.TestB2CalculateEpsilon method) test_zero_frequency_limit() (test_C_dielectric_lorentzian.TestC6Sellmeier method) test_zero_input() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA2ComplexDiagonalTensor method) test_zero_intensity_gives_zero() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH1AbsorptionFromModeIntensities method) test_zero_n() (PDielec.Tests.Calculator.test_D_permittivity_conversions.TestD1CalculatePermittivity method) test_zero_q_modal_pairs_are_retained_by_final_state_path() (PDielec.Tests.Crystal_Raman.test_I_modal_pairs.TestI7NACFrequencyShift method) test_zero_strengths_gives_eps_inf() (test_C_dielectric_lorentzian.TestC7DFT method) test_zero_strengths_zero_intensities() (PDielec.Tests.Calculator.test_F_normal_modes.TestF3InfraredIntensities method) test_zero_tensor_average_is_zero() (PDielec.Tests.Calculator.test_A_tensor_utilities.TestA4AverageTensor method) test_zero_tensors_zero_intensities() (PDielec.Tests.Calculator.test_F_normal_modes.TestF4RamanIntensities method) test_zero_thickness_slab_gives_zero_reflectance() (test_E_fresnel.TestE2FabryPerotLayer method) test_zero_tol_never_merges() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) test_zero_x_gives_one() (PDielec.Tests.Calculator.test_H_absorption_spectrum.TestH2CalculateSizeFactor method) test_zno_6mm_symmetry_after_reader_symmetrisation() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) test_zno_a1_lo_eo_correction_keeps_its_phase_after_mass_recalculation() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ11AbinitRamanTensorRecalculation method) test_zno_style_e_symmetry() (PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping.TestDegenerateSubspaceInvariance method) test_zz_amplitude() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) test_zz_component() (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ2AbinitParser method) (PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction.TestJ3CastepParser method) test_zz_is_zero() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA4OffDiagonalSelectionRules method) test_zz_strength() (PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra.TestA1DirectContraction method) TestA1ConstantScalar (class in test_A_dielectric_constant) TestA1ConvertLengthUnits (class in test_A_length_units) TestA1DiagonalTensor (class in PDielec.Tests.Calculator.test_A_tensor_utilities) TestA1DirectContraction (class in PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) TestA1FundamentalValues (class in test_A_fundamental_constants) TestA1VacuumEps (class in test_A_math_utilities) TestA2ComplexDiagonalTensor (class in PDielec.Tests.Calculator.test_A_tensor_utilities) TestA2ConstantTensor (class in test_A_dielectric_constant) TestA2ExactInv2x2 (class in test_A_math_utilities) TestA2RotationAboutZ (class in PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) TestA2TypesAndSigns (class in test_A_fundamental_constants) TestA3BaseHelpers (class in test_A_dielectric_constant) TestA3ExactInv3x3 (class in test_A_math_utilities) TestA3IsotropicInvariance (class in PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) TestA3UnitTensor (class in PDielec.Tests.Calculator.test_A_tensor_utilities) TestA4AverageTensor (class in PDielec.Tests.Calculator.test_A_tensor_utilities) TestA4ExactInv4x4 (class in test_A_math_utilities) TestA4OffDiagonalSelectionRules (class in PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) TestA5ComplexPhaseInvariance (class in PDielec.Tests.Crystal_Raman.test_A_raman_tensor_algebra) TestA5SimilarityTransform (class in PDielec.Tests.Calculator.test_A_tensor_utilities) TestB1CubicLattice (class in test_B_lattice) TestB1Distance (class in PDielec.Tests.Calculator.test_B_geometry) TestB1Hbar (class in test_B_derived_constants) TestB1Instantiation (class in test_B_layer) TestB1TabulateScalar (class in test_B_dielectric_tabulated) TestB1UniformFieldLimit (class in PDielec.Tests.Crystal_Raman.test_B_single_layer) TestB2Angle (class in PDielec.Tests.Calculator.test_B_geometry) TestB2CalculateEpsilon (class in test_B_layer) TestB2MolarGas (class in test_B_derived_constants) TestB2OrthorhombicLattice (class in test_B_lattice) TestB2Tabulate1 (class in test_B_dielectric_tabulated) TestB3FineStructure (class in test_B_derived_constants) TestB3MonoclinicLattice (class in test_B_lattice) TestB3QAndMatrices (class in test_B_layer) TestB3Tabulate3 (class in test_B_dielectric_tabulated) TestB3ThicknessScaling (class in PDielec.Tests.Crystal_Raman.test_B_single_layer) TestB3Torsion (class in PDielec.Tests.Calculator.test_B_geometry) TestB4AbsorbingSaturation (class in PDielec.Tests.Crystal_Raman.test_B_single_layer) TestB4Amu (class in test_B_derived_constants) TestB4SetLattice (class in test_B_lattice) TestB4Tabulate6 (class in test_B_dielectric_tabulated) TestB5DefaultUnitCell (class in test_B_lattice) TestB5Wavenumber (class in test_B_derived_constants) TestB6Angs2Bohr (class in test_B_derived_constants) TestB7Hartree (class in test_B_derived_constants) TestB8D2ByAmuAng2 (class in test_B_derived_constants) TestC1AbcToXyzCubic (class in test_C_coordinates) TestC1DrudeLorentzIsotropic (class in test_C_dielectric_lorentzian) TestC1EnergyRoundTrips (class in test_C_unit_conversions) TestC1RamanInactiveLayers (class in PDielec.Tests.Crystal_Raman.test_C_layered_consistency) TestC1SpherePolarisation (class in PDielec.Tests.Calculator.test_C_depolarisation) TestC1UnitMatrix (class in test_C_smatrix) TestC2DrudeLorentzRhombic (class in test_C_dielectric_lorentzian) TestC2LengthUnits (class in test_C_unit_conversions) TestC2PlatePolarisation (class in PDielec.Tests.Calculator.test_C_depolarisation) TestC2Redheffer (class in test_C_smatrix) TestC2RoundTrip (class in test_C_coordinates) TestC2SubdivisionInvariance (class in PDielec.Tests.Crystal_Raman.test_C_layered_consistency) TestC3CalculateS (class in test_C_smatrix) TestC3DrudeLorentzRoundTrips (class in test_C_dielectric_lorentzian) TestC3HklToXyz (class in test_C_coordinates) TestC3NeedlePolarisation (class in PDielec.Tests.Calculator.test_C_depolarisation) TestC3PressureUnit (class in test_C_unit_conversions) TestC4EllipsoidPolarisation (class in PDielec.Tests.Calculator.test_C_depolarisation) TestC4FPSQIsotropic (class in test_C_dielectric_lorentzian) TestC4SetCoordinates (class in test_C_coordinates) TestC4SpeedOfLight (class in test_C_unit_conversions) TestC5FPSQRhombic (class in test_C_dielectric_lorentzian) TestC6Sellmeier (class in test_C_dielectric_lorentzian) TestC7DFT (class in test_C_dielectric_lorentzian) TestD1CalculatePermittivity (class in PDielec.Tests.Calculator.test_D_permittivity_conversions) TestD1Constant (class in test_D_material_classes) TestD1ElementMappings (class in test_D_element_data) TestD1GetVolume (class in test_D_volume_density) TestD1LayerManagement (class in test_D_system) TestD1ReciprocityApproximate (class in PDielec.Tests.Crystal_Raman.test_D_reciprocity) TestD2AverageMasses (class in test_D_element_data) TestD2CalculateRefractiveIndex (class in PDielec.Tests.Calculator.test_D_permittivity_conversions) TestD2GetDensity (class in test_D_volume_density) TestD2NoMatrix (class in test_D_material_classes) TestD2ReciprocityFullCalculation (class in PDielec.Tests.Crystal_Raman.test_D_reciprocity) TestD2SubstrateSuperstate (class in test_D_system) TestD3CalculateRefractiveIndexScalar (class in PDielec.Tests.Calculator.test_D_permittivity_conversions) TestD3External (class in test_D_material_classes) TestD3IsotopeMasses (class in test_D_element_data) TestD3LayerBoundaries (class in test_D_system) TestD4CovalentRadii (class in test_D_element_data) TestD4DrudeLorentzMaterial (class in test_D_material_classes) TestD4ReversedSystem (class in test_D_system) TestD5FPSQMaterial (class in test_D_material_classes) TestD6SellmeierMaterial (class in test_D_material_classes) TestD7TabulatedMaterial (class in test_D_material_classes) TestD8MaterialBaseHelpers (class in test_D_material_classes) TestDegenerateSubspaceInvariance (class in PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping) TestE1BuiltinFallbacks (class in test_E_database) TestE1EmptyCellSymmetry (class in test_E_symmetry) TestE1EulerRotationMatrix (class in PDielec.Tests.Calculator.test_E_euler_angles) TestE1SingleInterface (class in test_E_fresnel) TestE1ZeroShiftLimit (class in PDielec.Tests.Crystal_Raman.test_E_frequency) TestE2DetermineEulerAngles (class in PDielec.Tests.Calculator.test_E_euler_angles) TestE2FabryPerotLayer (class in test_E_fresnel) TestE2LargeRamanShift (class in PDielec.Tests.Crystal_Raman.test_E_frequency) TestE2SheetNamesNoFile (class in test_E_database) TestE2SingleAtomCubic (class in test_E_symmetry) TestE3AbsorbingMedium (class in test_E_fresnel) TestE3Caching (class in test_E_database) TestE3EulerRotation (class in PDielec.Tests.Calculator.test_E_euler_angles) TestE3FccCell (class in test_E_symmetry) TestE3NonDispersiveControl (class in PDielec.Tests.Crystal_Raman.test_E_frequency) TestE4GetAtomicNumbers (class in test_E_symmetry) TestE4LoadSpreadsheet (class in test_E_database) TestE5DatabaseMaterialSanity (class in test_E_database) TestF1ComplexPermittivitySign (class in PDielec.Tests.Crystal_Raman.test_F_complex_values) TestF1IncoherentThickLayer (class in test_F_incoherent) TestF1MolecularContents (class in test_F_molecular) TestF1OscillatorStrengths (class in PDielec.Tests.Calculator.test_F_normal_modes) TestF2CentreOfMass (class in test_F_molecular) TestF2ComplexPhaseFull (class in PDielec.Tests.Crystal_Raman.test_F_complex_values) TestF2IncoherentAveragePhaseLayer (class in test_F_incoherent) TestF2NormalModes (class in PDielec.Tests.Calculator.test_F_normal_modes) TestF3ComplexSymmetricTensor (class in PDielec.Tests.Crystal_Raman.test_F_complex_values) TestF3InfraredIntensities (class in PDielec.Tests.Calculator.test_F_normal_modes) TestF4RamanIntensities (class in PDielec.Tests.Calculator.test_F_normal_modes) TestF5NormalModesAndFrequencies (class in PDielec.Tests.Calculator.test_F_normal_modes) TestFS16BulkLimits (class in PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) TestFS16PhasMatchingFactor (class in PDielec.Tests.Crystal_Raman.test_Q_fs16_polar_tensor_bulk_limit) TestFS3BasisInvariance (class in PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) TestFS3WithImplementation (class in PDielec.Tests.Crystal_Raman.test_O_fs3_basis_invariance) TestFS5DegenerateSubspaceRotation (class in PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) TestFS5WithImplementation (class in PDielec.Tests.Crystal_Raman.test_P_fs5_degenerate_subspace) TestG1AveragedPermittivity (class in PDielec.Tests.Calculator.test_G_effective_medium) TestG1ElementsAndMasses (class in test_G_coordinate_io) TestG2BoundingBox (class in test_G_coordinate_io) TestG2Maxwell (class in PDielec.Tests.Calculator.test_G_effective_medium) TestG3AbcRoundTrip (class in test_G_coordinate_io) TestG3MaxwellSihvola (class in PDielec.Tests.Calculator.test_G_effective_medium) TestG4Balan (class in PDielec.Tests.Calculator.test_G_effective_medium) TestG5InternalFieldTensor (class in PDielec.Tests.Calculator.test_G_effective_medium) TestGroupDegenerateModes (class in PDielec.Tests.Crystal_Raman.test_K_degenerate_grouping) TestH1AbsorptionFromModeIntensities (class in PDielec.Tests.Calculator.test_H_absorption_spectrum) TestH1WriteCif (class in test_H_cif) TestH2CalculateSizeFactor (class in PDielec.Tests.Calculator.test_H_absorption_spectrum) TestH2WriteCifToFile (class in test_H_cif) TestH3CifContent (class in test_H_cif) TestI1BModalPairQGrouping (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI1CModalPairParallel (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI1DApproximateESChannelWarning (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI1ModalAmplitudesSumToTotal (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI3NACCacheCalledOncePerPair (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI4IsotropicLimitMatchesDominantMode (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI5ScatteringMatrixConsistency (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI6SubdivisionInvariance (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestI7NACFrequencyShift (class in PDielec.Tests.Crystal_Raman.test_I_modal_pairs) TestJ10ReaderTensorConvention (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ11AbinitRamanTensorRecalculation (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ12GenericRamanTensorBasisTransform (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ1Attribute (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ1BChi2UnitConversion (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ2AbinitParser (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ3BCrystalParser (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ3CastepParser (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ4BackwardCompat (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ5ZeroChi2 (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ6NonZeroChi2 (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ7LinearScaling (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ8ZeroBornCharges (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) TestJ9QEParser (class in PDielec.Tests.Crystal_Raman.test_J_electro_optic_correction) texts (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) THETAS (PDielec.Tests.Crystal_Raman.test_F_complex_values.TestF2ComplexPhaseFull attribute) thickness (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) thickness_conversion_factors (in module PDielec.GUI.CrystalScenarioTab) THICKNESS_M (in module PDielec.Tests.Crystal_Raman.test_I_modal_pairs) (in module PDielec.Tests.Crystal_Raman.test_U_fs_phase4_modal_pair_replacement) thickness_unit (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) thickness_units (in module PDielec.GUI.CrystalScenarioTab) THICKNESSES (PDielec.Tests.Crystal_Raman.test_B_single_layer.TestB1UniformFieldLimit attribute) threading (PDielec.GUI.NoteBook.NoteBook attribute) thz2cm1 (in module PDielec.Constants) Ti (PDielec.GTMcore.Layer attribute) timeout_handler() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) timer (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) timer_interval (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) title (PDielec.GUI.App.App attribute) title_le (PDielec.GUI.AnalysisTab.AnalysisTab attribute) toggle_names (PDielec.GUI.ViewerTab.ViewerTab attribute) toggles_cb (PDielec.GUI.ViewerTab.ViewerTab attribute) tolerance_sp (PDielec.GUI.AnalysisTab.AnalysisTab attribute) toolbar (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.AzimuthalSweepWindow.AzimuthalSweepWindow attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.RamanPolarWindow.RamanPolarWindow attribute) top (PDielec.GUI.App.App attribute) torsionAmp() (in module PDielec.vibanalysis) total_fields (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) total_intensity() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) total_mass (PDielec.UnitCell.UnitCell attribute) track_nac_branches() (in module PDielec.NACDiagnostics) TransferMatrixSystem (class in PDielec.GTMcore) transform_as_str (PDielec.GUI.ViewerTab.TransformWindow attribute) transform_tab_entry (PDielec.GUI.ViewerTab.ViewerTab attribute) transform_table (PDielec.GUI.ViewerTab.TransformWindow attribute) transformed_cell (PDielec.GUI.ViewerTab.ViewerTab attribute) TransformWindow (class in PDielec.GUI.ViewerTab) translate() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) trim_cell() (PDielec.UnitCell.UnitCell method) tripleMass() (PDielec.vibanalysis.System method) type (PDielec.AbinitOutputReader.AbinitOutputReader attribute) (PDielec.AimsOutputReader.AimsOutputReader attribute) (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.FiniteFieldOutputReader.FiniteFieldOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.GulpOutputReader.GulpOutputReader attribute) (PDielec.Materials.Constant attribute) (PDielec.Materials.DrudeLorentz attribute) (PDielec.Materials.External attribute) (PDielec.Materials.FPSQ attribute) (PDielec.Materials.Material attribute) (PDielec.Materials.NoMatrix attribute) (PDielec.Materials.Sellmeier attribute) (PDielec.Materials.Tabulated attribute) (PDielec.PhonopyOutputReader.PhonopyOutputReader attribute) (PDielec.QEOutputReader.QEOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) U unit_cells (PDielec.GenericOutputReader.GenericOutputReader attribute) unit_matrix() (PDielec.GTMcore.SMatrix method) UnitCell (class in PDielec.UnitCell) unitCell (PDielec.SuperCell.SuperCell attribute) units (PDielec.AimsOutputReader.AimsOutputReader attribute) (PDielec.PhonopyOutputReader.PhonopyOutputReader attribute) (PDielec.UnitCell.UnitCell attribute) update() (PDielec.RamanAmplitudeAccumulator.RamanAmplitudeAccumulator method) update_mf_sb() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) update_raman_polar_button() (PDielec.GUI.SettingsTab.SettingsTab method) update_sm() (PDielec.GTMcore.Layer method) update_tm() (PDielec.GTMcore.Layer method) update_vf_sb() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) USAGE (in module PDielec.aims_pdielec_born) usage() (in module PDielec.pdmake) useBerreman (PDielec.GTMcore.Layer attribute) useLocal (in module PDielec.pdmake) UVW (PDielec.GUI.ViewerTab.ViewerTab attribute) uvw_spin_boxes() (PDielec.GUI.ViewerTab.ViewerTab method) V vacuum_eps() (in module PDielec.GTMcore) valid() (PDielec.Materials.MaterialsDataBase method) valid_stokes_mode() (in module PDielec.RamanSpectrum) validate_laser_frequency() (in module PDielec.RamanSpectrum) validate_laser_wavelength() (in module PDielec.RamanSpectrum) value (PDielec.DielectricFunction.ConstantScalar attribute) (PDielec.DielectricFunction.ConstantTensor attribute) VaspOutputReader (class in PDielec.VaspOutputReader) version (in module PDielec.GUI.App) (in module PDielec.p1reader) (in module PDielec.pdgui) (in module PDielec.pickled_reader) (in module PDielec.preader) (PDielec.GUI.App.App attribute) vesta_elemental_colours (in module PDielec.Constants) Vibration (class in PDielec.vibanalysis) vibrations (PDielec.vibanalysis.System attribute) ViewerTab (class in PDielec.GUI.ViewerTab) viewerTab (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) viewing (in module PDielec.pdmake) vinc (PDielec.GUI.PlottingTab.PlottingTab attribute) vinc_sb (PDielec.GUI.PlottingTab.PlottingTab attribute) VMARD (PDielec.vibanalysis.Vibration attribute) VMARD() (in module PDielec.vibanalysis) vmax (PDielec.GUI.PlottingTab.PlottingTab attribute) vmax_sb (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) VMBLD() (in module PDielec.vibanalysis) vmin (PDielec.GUI.PlottingTab.PlottingTab attribute) vmin_sb (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) VMLD (PDielec.vibanalysis.Vibration attribute) VMLD() (in module PDielec.vibanalysis) VMP (PDielec.vibanalysis.Vibration attribute) VMP() (in module PDielec.vibanalysis) volume (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.Tests.Crystal_Raman.test_L_electro_optic_toggle._Reader attribute) (PDielec.Tests.Powder_Raman.test_K_electro_optic_toggle._Reader attribute) volumes (PDielec.GenericOutputReader.GenericOutputReader attribute) vs_cm1 (PDielec.DielectricFunction.DielectricFunction attribute) (PDielec.DielectricFunction.Tabulate1 attribute) (PDielec.DielectricFunction.Tabulate3 attribute) (PDielec.DielectricFunction.Tabulate6 attribute) (PDielec.DielectricFunction.TabulateScalar attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) W waterman_truell_scattering() (in module PDielec.Calculator) wavenumber (in module PDielec.Constants) wheelEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) white (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) width (PDielec.GUI.App.App attribute) width_sp (PDielec.GUI.AnalysisTab.AnalysisTab attribute) workbook (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) worksheets (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) write() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) write_cif() (PDielec.UnitCell.UnitCell method) write_crystal_results() (PDielec.GUI.PlottingTab.PlottingTab method) write_eps_results() (PDielec.GUI.PlottingTab.PlottingTab method) write_next_row() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) write_powder_results() (PDielec.GUI.PlottingTab.PlottingTab method) write_spreadsheet() (PDielec.GUI.AnalysisTab.AnalysisTab method) (PDielec.GUI.MainTab.MainTab method) (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.SettingsTab.SettingsTab method) writer (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) X xcorr0 (PDielec.GUI.FitterTab.FitterTab attribute) xcorr1 (PDielec.GUI.FitterTab.FitterTab attribute) XYZ (PDielec.SuperCell.SuperCell attribute) xyz_coordinates (PDielec.UnitCell.UnitCell attribute) Z z_points (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) zero_thr (PDielec.GTMcore.Layer attribute) zerof_optical_dielectric (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) zerof_static_dielectric (PDielec.GenericOutputReader.GenericOutputReader attribute) zeta (PDielec.OpticalChannelResolver.OpticalChannelSolution attribute) zoom() (PDielec.GUI.OpenGLWidget.OpenGLWidget method)