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 _ __version__ (in module PDielec) (in module PDielec.GUI) _acell (PDielec.AbinitOutputReader.AbinitOutputReader attribute) _alat (PDielec.QEOutputReader.QEOutputReader attribute) _alat_from_xml (PDielec.QEOutputReader.QEOutputReader attribute) _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) _calculate_reciprocal_lattice() (PDielec.UnitCell.UnitCell method) _cartesian_coordinates (PDielec.GulpOutputReader.GulpOutputReader attribute) _castepfile (PDielec.CastepOutputReader.CastepOutputReader attribute) _charges (PDielec.AbinitOutputReader.AbinitOutputReader attribute) _dielectric_constant() (PDielec.QEOutputReader.QEOutputReader method) _dynamical_matrix() (PDielec.GenericOutputReader.GenericOutputReader method) _ediff (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _effective_charges() (PDielec.QEOutputReader.QEOutputReader method) _epsilon (PDielec.CastepOutputReader.CastepOutputReader attribute) _fractional_coordinates (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.GulpOutputReader.GulpOutputReader attribute) _get_unit_cell_from_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _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) _ibrion (PDielec.VaspOutputReader.VaspOutputReader attribute) _intensities (PDielec.CastepOutputReader.CastepOutputReader attribute) _ion_index_type (PDielec.CastepOutputReader.CastepOutputReader attribute) _ion_type_index (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) _kpoints() (PDielec.QEOutputReader.QEOutputReader method) _mass_dictionary (PDielec.GulpOutputReader.GulpOutputReader attribute) _modify_mass_weighting() (PDielec.GenericOutputReader.GenericOutputReader method) _nbranches (PDielec.CastepOutputReader.CastepOutputReader attribute) _old_masses (PDielec.GenericOutputReader.GenericOutputReader attribute) _outputfiles (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) _phononfile (PDielec.CastepOutputReader.CastepOutputReader attribute) _potim (PDielec.VaspOutputReader.VaspOutputReader attribute) _pressure() (PDielec.QEOutputReader.QEOutputReader method) _pspots (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _pulay (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.VaspOutputReader.VaspOutputReader attribute) _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.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_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_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_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_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_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_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.CastepOutputReader.CastepOutputReader method) (PDielec.CrystalOutputReader.CrystalOutputReader method) (PDielec.ExperimentOutputReader.ExperimentOutputReader 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_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_temperature() (PDielec.GulpOutputReader.GulpOutputReader 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) _remove_mass_weighting() (PDielec.GenericOutputReader.GenericOutputReader method) _symmetric_orthogonalisation() (PDielec.GenericOutputReader.GenericOutputReader method) _total_energy() (PDielec.QEOutputReader.QEOutputReader method) A a (PDielec.GTMcore.Layer attribute) AbinitOutputReader (class in PDielec.AbinitOutputReader) absorption_from_mode_intensities() (in module PDielec.Calculator) absorptionCoefficient (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) add_layer() (PDielec.GTMcore.System method) add_scenario_buttons() (PDielec.GUI.ScenarioTab.ScenarioTab method) addArrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) addAtom() (PDielec.vibanalysis.System method) addCylinder() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) addDisplacements() (PDielec.vibanalysis.System method) addScenario() (PDielec.GUI.NoteBook.NoteBook method) addScenarioButtonClicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) addSphere() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) addText() (PDielec.GUI.OpenGLWidget.OpenGLWidget 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) ambientLightFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) ambientMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) 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) angleAmp() (in module PDielec.vibanalysis) angleOfIncidenceWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) angs2bohr (in module PDielec.Constants) angstrom (in module PDielec.Constants) animateIC() (in module PDielec.vibanalysis) animateMode() (in module PDielec.vibanalysis) anisotropic_mie_scattering() (in module PDielec.Calculator) aoverb_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) App (class in PDielec.GUI.App) app (in module PDielec.GUI.App) (PDielec.GUI.NoteBook.NoteBook 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) atr_incident_ang_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) atr_index_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) atr_spolfrac_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) au2GPa (in module PDielec.Constants) AutoMie_ab() (in module PDielec.Mie) AutoMieQ() (in module PDielec.Mie) average_incoherent_calculator() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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) azimuthalRotationMatrix() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) B background_colour (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) balan() (in module PDielec.Calculator) baseline_cb (PDielec.GUI.FitterTab.FitterTab attribute) 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) bruggeman_iter() (in module PDielec.Calculator) bruggeman_minimise() (in module PDielec.Calculator) Bs (PDielec.DielectricFunction.Sellmeier attribute) bubble_radius_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) bubble_vf_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SettingsTab.SettingsTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) (PDielec.GUI.ViewerTab.ViewerTab method) calculate_ai() (PDielec.GTMcore.Layer method) calculate_angle() (in module PDielec.Calculator) calculate_bubble_refractive_index() (in module PDielec.Calculator) calculate_centre_of_mass() (in module PDielec.Calculator) calculate_distance() (in module PDielec.Calculator) 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_mass_weighted_normal_modes() (PDielec.ExperimentOutputReader.ExperimentOutputReader method) (PDielec.GenericOutputReader.GenericOutputReader method) calculate_matrices() (PDielec.GTMcore.Layer method) calculate_molecular_contents() (PDielec.UnitCell.UnitCell method) calculate_normal_modes_and_frequencies() (in module PDielec.Calculator) calculate_permittivity() (in module PDielec.Calculator) 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_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_torsion() (in module PDielec.Calculator) calculate_transfer_matrix() (PDielec.GTMcore.Layer method) calculateBonds() (PDielec.SuperCell.SuperCell method) calculateCentreOfBox() (PDielec.SuperCell.SuperCell method) calculateCentreOfMass() (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) calculateCrossCorrelation() (in module PDielec.GUI.FitterTab) calculateDFTPermittivityObject() (in module PDielec.HelperRoutines) calculateLabFrameEpsilon() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) calculateNormalModes() (PDielec.SuperCell.SuperCell method) calculatePhasePositions() (PDielec.GUI.ViewerTab.ViewerTab method) calculatePowderSpectrum() (in module PDielec.HelperRoutines) calculateS() (PDielec.GTMcore.SMatrix method) calculateSingleCrystalSpectrum() (in module PDielec.HelperRoutines) calculateSpectralDifference() (in module PDielec.GUI.FitterTab) calculateXYZ() (PDielec.SuperCell.SuperCell method) calculationInProgress (PDielec.GUI.FitterTab.FitterTab attribute) calculationRequired (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) canvas (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) CastepOutputReader (class in PDielec.CastepOutputReader) cell (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_masses() (PDielec.GenericOutputReader.GenericOutputReader method) changeLabFrameInfo() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) changePadding() (in module PDielec.pdmake) checkADM() (PDielec.vibanalysis.System method) checkLocalExecutables() (in module PDielec.pdmake) cif_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) 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) 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_calculator() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) CoherentLayer (class in PDielec.GTMcore) 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_lines() (in module PDielec.checkcsv) compareFiles() (in module PDielec.pdmake) compareNmaFiles() (in module PDielec.pdmake) compute_all_sg_permutations() (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) coulomb (in module PDielec.Constants) covalent_radii (in module PDielec.Constants) createArrays() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) createHKLTabEntry() (PDielec.GUI.ViewerTab.ViewerTab method) createImages() (PDielec.SuperCell.SuperCell method) createIntensityTable() (PDielec.GUI.SettingsTab.SettingsTab method) createToolBar() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) createToolBarDeleteButton() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) createToolBarMoveDownButton() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) createToolBarMoveUpButton() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) createTransformTabEntry() (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) 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) 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 d2byamuang2 (in module PDielec.Constants) DataBase (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) database_le (PDielec.GUI.ScenarioTab.ScenarioTab attribute) database_le_label (PDielec.GUI.ScenarioTab.ScenarioTab attribute) de_ion (PDielec.CastepOutputReader.CastepOutputReader attribute) Debug (class in PDielec.Utilities) 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) (PDielec.Utilities.Debug attribute) debugger (PDielec.GUI.ViewerTab.TransformWindow attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) debye (in module PDielec.Constants) define_orientations() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) define_surface_orientations() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) defineLights() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) del_layer() (PDielec.GTMcore.System method) delete() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) deleteAllScenarios() (PDielec.GUI.NoteBook.NoteBook method) deleteArrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) deleteCylinders() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) deleteLayer() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) deleteScenario() (PDielec.GUI.NoteBook.NoteBook method) deleteScenarioButtonClicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) deleteSpheres() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) deleteTexts() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) Delta (PDielec.GTMcore.Layer attribute) density (PDielec.Materials.Material attribute) density_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) depolarisation (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) determineEulerAngles() (in module PDielec.Calculator) DFT (class in PDielec.DielectricFunction) dielectricFlag (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) DielectricFunction (class in PDielec.DielectricFunction) dielectriContributionsFromDrude() (PDielec.DielectricFunction.DielectricFunction method) dielectriContributionsFromModes() (PDielec.DielectricFunction.DielectricFunction method) diffuseLightFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) diffuseMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) direction (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) direction_from_shape() (in module PDielec.Calculator) directory (PDielec.GUI.MainTab.MainTab attribute) dr_max (PDielec.CastepOutputReader.CastepOutputReader attribute) drawArrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) drawCylinders() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) drawLayerTable() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) drawLayerWidget() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) drawLayerWidgetLine1() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) drawLayerWidgetLine2() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) drawLayerWidgetLine3() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) drawSpheres() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) drawTexts() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) drawUVWInfo() (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 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) epsilon (PDielec.GTMcore.Layer attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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) 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.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) External (class in PDielec.Materials) F figure (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab 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) find_delimiter() (in module PDielec.GUI.FitterTab) find_lcd() (PDielec.UnitCell.UnitCell method) find_program_from_name() (in module PDielec.Utilities) find_symmetry() (PDielec.UnitCell.UnitCell method) findRootDirectory() (in module PDielec.pdmake) fine_structure (in module PDielec.Constants) FitterTab (class in PDielec.GUI.FitterTab) fitterTab (PDielec.GUI.NoteBook.NoteBook attribute) fitting_type_cb (PDielec.GUI.FitterTab.FitterTab attribute) fitting_type_definitions (PDielec.GUI.FitterTab.FitterTab attribute) fittingButton (PDielec.GUI.FitterTab.FitterTab attribute) fittingButtonClicked() (PDielec.GUI.FitterTab.FitterTab method) FixedQTableWidget (class in PDielec.GUI.SettingsTab) fmax (PDielec.CastepOutputReader.CastepOutputReader attribute) fold_cell() (PDielec.UnitCell.UnitCell method) form (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) format (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) FPSQ (class in PDielec.DielectricFunction) (class in PDielec.Materials) fractional_coordinates (PDielec.UnitCell.UnitCell 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.vibanalysis.Vibration 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) 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) generateLayerSettings() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) GenericOutputReader (class in PDielec.GenericOutputReader) geo (PDielec.vibanalysis.System attribute) geomsteps (PDielec.GenericOutputReader.GenericOutputReader attribute) 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_bond_angles() (PDielec.UnitCell.UnitCell method) get_bonds() (PDielec.UnitCell.UnitCell method) get_crystal_density() (PDielec.GenericOutputReader.GenericOutputReader method) get_element_names() (PDielec.UnitCell.UnitCell method) get_layer() (PDielec.GTMcore.System 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_pool() (in module PDielec.Calculator) get_reader() (in module PDielec.Utilities) get_result() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) get_results() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) get_species() (PDielec.UnitCell.UnitCell method) get_substrate() (PDielec.GTMcore.System method) get_superstrate() (PDielec.GTMcore.System 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_unit_cell() (PDielec.GenericOutputReader.GenericOutputReader method) getAzimuthal() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getBoundingBox() (PDielec.SuperCell.SuperCell method) (PDielec.UnitCell.UnitCell method) getCell() (PDielec.Materials.Material method) getCrystalPermittivity() (PDielec.GUI.SettingsTab.SettingsTab method) getCrystalPermittivityObject() (PDielec.GUI.SettingsTab.SettingsTab method) getDensity() (PDielec.Materials.Material method) (PDielec.UnitCell.UnitCell method) getDielectricLayerIndex() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) getElementNames() (PDielec.SuperCell.SuperCell method) getFileName() (PDielec.Materials.MaterialsDataBase method) getFrequencies() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) getFullFileName() (PDielec.GUI.MainTab.MainTab method) getHighestFrequency() (PDielec.DielectricFunction.DielectricFunction method) getHKL() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getIncoherentOption() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getInformation() (PDielec.Materials.Material method) getLabFrame() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getLayer() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) getLowestFrequency() (PDielec.DielectricFunction.DielectricFunction method) getMaterial() (in module PDielec.HelperRoutines) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.MaterialsDataBase method) getMaterialFromDataBase() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) getName() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) getNoCalculationsRequired() (PDielec.GUI.ScenarioTab.ScenarioTab method) getOscillatorStrengths() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) getPermittivityFunction() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) getPermittivityObject() (PDielec.Materials.Material method) getPhaseShift() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getRelativeFileName() (PDielec.GUI.MainTab.MainTab method) getSheetNames() (PDielec.Materials.MaterialsDataBase method) getSigmas() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) getSpecies() (PDielec.GenericOutputReader.GenericOutputReader method) getThickness() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getThicknessInMetres() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getThicknessUnit() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) getTransform() (PDielec.GUI.ViewerTab.TransformWindow method) getVolume() (PDielec.UnitCell.UnitCell method) gif_filename_button (PDielec.GUI.ViewerTab.ViewerTab attribute) glintMaterialFactor (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) globalAzimuthalWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) greyed_out() (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) gtmMethods (in module PDielec.GUI.SingleCrystalScenarioTab) guess_primitive_transform() (PDielec.UnitCell.UnitCell method) GulpOutputReader (class in PDielec.GulpOutputReader) H h_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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_symmetrisation (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) hkl (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) hkl_label (PDielec.GUI.PowderScenarioTab.PowderScenarioTab 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) imagPermittivity (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) inCoherentAveragePhase (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer 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.SemiInfiniteLayer attribute) IncoherentIntensityLayer (class in PDielec.GTMcore) incoherentOption (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) incoherentOptions (in module PDielec.GUI.SingleCrystalScenarioTab) inCoherentPhase (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GTMcore.IncoherentIntensityLayer attribute) (PDielec.GTMcore.IncoherentPhaseLayer attribute) (PDielec.GTMcore.IncoherentThickLayer 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.SemiInfiniteLayer attribute) IncoherentThickLayer (class in PDielec.GTMcore) independent_yaxes_cb (PDielec.GUI.FitterTab.FitterTab attribute) index (PDielec.IO.pdielec_io attribute) infrared_intensities() (in module PDielec.Calculator) initialise_complex_diagonal_tensor() (in module PDielec.Calculator) initialise_diagonal_tensor() (in module PDielec.Calculator) initialise_ellipsoid_depolarisation_matrix() (in module PDielec.Calculator) initialise_needle_depolarisation_matrix() (in module PDielec.Calculator) initialise_plate_depolarisation_matrix() (in module PDielec.Calculator) 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) install() (in module PDielec.pdmake) intcoords (PDielec.vibanalysis.System attribute) intensities (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) 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_float() (in module PDielec.GUI.FitterTab) isCoherent() (PDielec.GTMcore.Layer method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) isDielectric() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) isfloat() (in module PDielec.checkcsv) isotope_masses (in module PDielec.Constants) isotopic_masses (in module PDielec.Constants) isScalar() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) 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) isTensor() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) isThisAFrequencyUnit() (in module PDielec.GUI.PlottingTab) 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 k_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) keyPressEvent() (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.OpenGLWidget.OpenGLWidget method) Ki (PDielec.GTMcore.Layer attribute) kpoint_grid (PDielec.GenericOutputReader.GenericOutputReader attribute) kpoints (PDielec.GenericOutputReader.GenericOutputReader attribute) L l_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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) lastButtonPressed (PDielec.GUI.FitterTab.FitterTab attribute) lattice (PDielec.UnitCell.UnitCell attribute) Layer (class in PDielec.GTMcore) layer (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow attribute) layers (PDielec.GTMcore.System attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) legends (PDielec.GUI.PlottingTab.PlottingTab attribute) level (PDielec.Utilities.Debug 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) longitudinal_modes() (in module PDielec.Calculator) 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.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) makeADM() (PDielec.vibanalysis.System method) makeGeo() (PDielec.vibanalysis.System method) makeIC() (in module PDielec.vibanalysis) manage (PDielec.GenericOutputReader.GenericOutputReader attribute) 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) masses (PDielec.GenericOutputReader.GenericOutputReader 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) Material (class in PDielec.Materials) material (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) materialDefinedManually (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) materialNames (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) MaterialsDataBase (class in PDielec.Materials) matrix (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) matrix_cb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) matrix_info_le (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) MatrixElements() (in module PDielec.Mie) matrixPermittivityFunction (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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) methods (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) methods_cb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) metre (in module PDielec.Constants) mf_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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) mode_cb (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) mode_energies (PDielec.GUI.AnalysisTab.AnalysisTab attribute) mode_frequencies (PDielec.DielectricFunction.DFT 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) modeStr() (in module PDielec.vibanalysis) module PDielec PDielec.AbinitOutputReader PDielec.Calculator PDielec.CastepOutputReader PDielec.checkcsv PDielec.checkexcel PDielec.Constants PDielec.CrystalOutputReader PDielec.DielectricFunction PDielec.ExperimentOutputReader PDielec.GenericOutputReader PDielec.graphdatagenerator PDielec.GTMcore PDielec.GUI PDielec.GUI.AnalysisTab PDielec.GUI.App PDielec.GUI.FitterTab PDielec.GUI.MainTab PDielec.GUI.NoteBook PDielec.GUI.OpenGLWidget PDielec.GUI.PlottingTab PDielec.GUI.PowderScenarioTab PDielec.GUI.ScenarioTab PDielec.GUI.SettingsTab PDielec.GUI.SingleCrystalLayer PDielec.GUI.SingleCrystalScenarioTab PDielec.GUI.SpreadSheetManager PDielec.GUI.ViewerTab PDielec.GulpOutputReader PDielec.HelperRoutines PDielec.IO PDielec.Materials PDielec.Mie PDielec.p1reader PDielec.p2cif PDielec.pdcompare PDielec.pdgui PDielec.pdmake PDielec.phonopy_pdielec_born PDielec.PhonopyOutputReader PDielec.pickled_reader PDielec.Plotter PDielec.preader PDielec.PrimitiveCell PDielec.QEOutputReader PDielec.SuperCell PDielec.UnitCell PDielec.Utilities PDielec.VaspOutputReader PDielec.vibanalysis 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) molarAbsorptionCoefficient (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) moleculeRotate() (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) moveLayerDown() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) moveLayerUp() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_width (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) mychdir() (in module PDielec.pdmake) myfloat() (in module PDielec.VaspOutputReader) myMakeCurrent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) N name (PDielec.GUI.SpreadSheetManager.SpreadSheetManager attribute) (PDielec.GulpOutputReader.GulpOutputReader attribute) (PDielec.Materials.Material attribute) names (PDielec.CastepOutputReader.CastepOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) 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) newLayerWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) nions (PDielec.GenericOutputReader.GenericOutputReader attribute) (PDielec.UnitCell.UnitCell attribute) nions_irreducible (PDielec.GulpOutputReader.GulpOutputReader attribute) noCalculationsRequired (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) nomass_hessian (PDielec.GenericOutputReader.GenericOutputReader attribute) nomass_hessian_has_been_set (PDielec.GenericOutputReader.GenericOutputReader attribute) normal_modes() (in module PDielec.Calculator) 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.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.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) nshells (PDielec.GulpOutputReader.GulpOutputReader attribute) nspecies (PDielec.GenericOutputReader.GenericOutputReader attribute) nsteps (PDielec.GenericOutputReader.GenericOutputReader attribute) number_of_average_incoherent_layers (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) number_of_molecules (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) number_of_phases (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) O on_angle_of_incidence_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_aoverb_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab 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.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_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_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_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.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_global_azimuthal_angle_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) (PDielec.GUI.ViewerTab.ViewerTab method) on_hpfilter_lambda_sb_changed() (PDielec.GUI.FitterTab.FitterTab 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_layer_button_clicked() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_layerTable_itemChanged() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_mode_cb_activated() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_molar_cb_activated() (PDielec.GUI.PlottingTab.PlottingTab method) on_natoms_changed() (PDielec.GUI.PlottingTab.PlottingTab method) on_newLayer_cb_activated() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_output_tw_itemChanged() (PDielec.GUI.SettingsTab.SettingsTab method) on_partially_incoherent_kernel_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_partially_incoherent_polynomial_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_partially_incoherent_samples_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_percentage_partial_incoherence_sb_changed() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_permittivity_i_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_permittivity_r_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab 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_primitive_button_clicked() (PDielec.GUI.ViewerTab.ViewerTab method) on_print_button_clicked() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_program_cb_activated() (PDielec.GUI.MainTab.MainTab 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_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_tabs_currentChanged() (PDielec.GUI.NoteBook.NoteBook method) on_thickness_units_cb_activated() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_directory (PDielec.GenericOutputReader.GenericOutputReader attribute) open_excel_spreadsheet() (PDielec.GUI.NoteBook.NoteBook method) open_filename (PDielec.GenericOutputReader.GenericOutputReader attribute) openDataBase() (PDielec.GUI.ScenarioTab.ScenarioTab method) openDB_button (PDielec.GUI.ScenarioTab.ScenarioTab attribute) openDB_button_clicked() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) 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) openSpreadSheet() (PDielec.GUI.NoteBook.NoteBook method) openWorkSheet() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) optical_tw (PDielec.GUI.SettingsTab.SettingsTab attribute) optimise_frequency_scaling_cb (PDielec.GUI.FitterTab.FitterTab attribute) optimiseFit() (PDielec.GUI.FitterTab.FitterTab method) optimiseFunction() (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) overflowErrors() (PDielec.GTMcore.System method) overwriting (PDielec.GUI.NoteBook.NoteBook attribute) P p_absorbtance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) p_reflectance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) p_transmittance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) paintGL() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) partialIncoherenceWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) partially_incoherent_calculator() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) PDielec module PDielec.AbinitOutputReader 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.GenericOutputReader module PDielec.graphdatagenerator module PDielec.GTMcore module PDielec.GUI module PDielec.GUI.AnalysisTab module PDielec.GUI.App 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.ScenarioTab module PDielec.GUI.SettingsTab module PDielec.GUI.SingleCrystalLayer module PDielec.GUI.SingleCrystalScenarioTab module PDielec.GUI.SpreadSheetManager module PDielec.GUI.ViewerTab module PDielec.GulpOutputReader module PDielec.HelperRoutines module PDielec.IO module PDielec.Materials module PDielec.Mie module PDielec.p1reader module PDielec.p2cif module PDielec.pdcompare module PDielec.pdgui module PDielec.pdmake 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.SuperCell module PDielec.UnitCell module PDielec.Utilities module PDielec.VaspOutputReader module PDielec.vibanalysis module pdielec_io (class in PDielec.IO) permittivity_i_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) permittivity_r_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) permittivityObject (PDielec.Materials.Material attribute) phase_direction (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) phaseShift (PDielec.GTMcore.IncoherentAveragePhaseLayer attribute) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) 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_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) 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) 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) (PDielec.Utilities.Debug 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_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) printLayerSettings() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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) 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 QEOutputReader (class in PDielec.QEOutputReader) qs (PDielec.GTMcore.Layer attribute) qsd_thr (PDielec.GTMcore.Layer attribute) R r (PDielec.vibanalysis.Atom attribute) radius (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) (PDielec.GUI.OpenGLWidget.Sphere attribute) RayleighMieQ() (in module PDielec.Mie) read_a_file() (in module PDielec.p2cif) (in module PDielec.preader) read_born_file() (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_cell() (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_dynamical_matrix() (PDielec.PhonopyOutputReader.PhonopyOutputReader method) read_experimental_file() (in module PDielec.GUI.FitterTab) read_output() (PDielec.GenericOutputReader.GenericOutputReader method) read_output_file() (PDielec.GUI.MainTab.MainTab method) read_xml_element() (in module PDielec.VaspOutputReader) readConstantPermittivity() (PDielec.Materials.MaterialsDataBase method) readConstantRefractiveIndex() (PDielec.Materials.MaterialsDataBase method) reader (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) readFPSQ() (PDielec.Materials.MaterialsDataBase method) readG09log() (in module PDielec.vibanalysis) readHess() (in module PDielec.vibanalysis) readline() (PDielec.IO.pdielec_io method) readLorentzDrude() (PDielec.Materials.MaterialsDataBase method) readMopac2016() (in module PDielec.vibanalysis) readNmaFile() (in module PDielec.pdmake) readPDielec() (in module PDielec.vibanalysis) readPdMakefile() (in module PDielec.pdmake) readScript() (PDielec.GUI.App.App method) readSellmeier() (PDielec.Materials.MaterialsDataBase method) readTabulatedPermittivity() (PDielec.Materials.MaterialsDataBase method) readTabulatedRefractiveIndex() (PDielec.Materials.MaterialsDataBase method) readTabulatedSpectroscopy() (PDielec.Materials.MaterialsDataBase method) readUserIC() (in module PDielec.vibanalysis) realPermittivity (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) recalculate_selected_modes (PDielec.GUI.SettingsTab.SettingsTab attribute) redheffer() (PDielec.GTMcore.SMatrix method) redirect() (in module PDielec.pdmake) redraw_output_tw() (PDielec.GUI.SettingsTab.SettingsTab method) redraw_sigmas_tw() (PDielec.GUI.FitterTab.FitterTab method) redrawLayerTable() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) redrawLayerTableRow() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) reDrawTransformTable() (PDielec.GUI.ViewerTab.TransformWindow method) reflectance_atr() (in module PDielec.Calculator) 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.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SettingsTab.SettingsTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) (PDielec.GUI.ViewerTab.ViewerTab method) refresh_optical_permittivity_tw() (PDielec.GUI.SettingsTab.SettingsTab method) refreshRequired (PDielec.GUI.AnalysisTab.AnalysisTab attribute) (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.MainTab.MainTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SettingsTab.SettingsTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) removeVibrations() (PDielec.vibanalysis.System method) renderText() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) replot() (PDielec.GUI.FitterTab.FitterTab method) replotButton1 (PDielec.GUI.FitterTab.FitterTab attribute) replotButton1Clicked() (PDielec.GUI.FitterTab.FitterTab method) replotButton2 (PDielec.GUI.FitterTab.FitterTab attribute) replotButton2Clicked() (PDielec.GUI.FitterTab.FitterTab method) requestRefresh() (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) requestScenarioRefresh() (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) resultsfile_le (PDielec.GUI.MainTab.MainTab attribute) rmse_le (PDielec.GUI.FitterTab.FitterTab attribute) rodridgues_rotations() (in module PDielec.Calculator) rotation (PDielec.GUI.OpenGLWidget.Arrow attribute) (PDielec.GUI.OpenGLWidget.Cylinder attribute) rotation_centre (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) rows (PDielec.GUI.SettingsTab.FixedQTableWidget attribute) runClean() (in module PDielec.pdmake) runP2CifTest() (in module PDielec.pdmake) runPDGuiTest() (in module PDielec.pdmake) runPdMakefile() (in module PDielec.pdmake) runPreaderTest() (in module PDielec.pdmake) runPyPi() (in module PDielec.pdmake) runTests() (in module PDielec.pdmake) runVibAnalysis() (in module PDielec.pdmake) S S (PDielec.vibanalysis.System attribute) s_absorbtance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) s_reflectance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab attribute) s_transmittance (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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) scenarioIndex (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) scenarios (PDielec.GUI.NoteBook.NoteBook attribute) ScenarioTab (class in PDielec.GUI.ScenarioTab) scenarioType (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (PDielec.GUI.ScenarioTab.ScenarioTab attribute) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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) selected_mode_sb (PDielec.GUI.ViewerTab.ViewerTab attribute) selectWorkSheet() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) Sellmeier (class in PDielec.DielectricFunction) (class in PDielec.Materials) SemiInfiniteLayer (class in PDielec.GTMcore) 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_bonds() (PDielec.UnitCell.UnitCell method) set_concentrations() (PDielec.GUI.PlottingTab.PlottingTab method) set_edited_masses() (PDielec.GenericOutputReader.GenericOutputReader method) set_element_names() (PDielec.UnitCell.UnitCell method) set_epsilon() (PDielec.GTMcore.Layer method) set_euler() (PDielec.GTMcore.Layer method) set_fractional_coordinates() (PDielec.UnitCell.UnitCell method) set_lattice() (PDielec.UnitCell.UnitCell method) set_masses_tw() (PDielec.GUI.SettingsTab.SettingsTab method) set_molecules() (PDielec.UnitCell.UnitCell method) set_no_of_threads() (in module PDielec.Calculator) set_noCalculationsRequired() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) set_optical_permittivity_tw() (PDielec.GUI.SettingsTab.SettingsTab method) set_orientation() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) set_radii_tw() (PDielec.GUI.AnalysisTab.AnalysisTab method) set_reader() (PDielec.GUI.ScenarioTab.ScenarioTab method) set_substrate() (PDielec.GTMcore.System method) set_superstrate() (PDielec.GTMcore.System method) set_thickness() (PDielec.GTMcore.Layer method) set_xyz_coordinates() (PDielec.UnitCell.UnitCell method) setAzimuthal() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) setCell() (PDielec.Materials.Material method) setColour() (PDielec.GUI.ViewerTab.ViewerTab method) setCovalentRadius() (PDielec.GUI.AnalysisTab.AnalysisTab method) setDensity() (PDielec.Materials.Material method) setElementMass() (PDielec.GUI.SettingsTab.SettingsTab method) setEpsilonInfinity() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.Materials.Tabulated method) setFrequencies() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) setHKL() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) setImageSize() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) setIncoherentOption() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) setMaterialNames() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) setMyWindowTitle() (PDielec.GUI.App.App method) setOscillatorStrengths() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) setPermittivityObject() (PDielec.Materials.Material method) setPhaseShift() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) setProjectionMatrix() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) setRotationCentre() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) setScenarioIndex() (PDielec.GUI.ScenarioTab.ScenarioTab method) setSigmas() (PDielec.DielectricFunction.DFT method) (PDielec.DielectricFunction.DielectricFunction method) (PDielec.DielectricFunction.DrudeLorentz method) (PDielec.Materials.Material method) setThickness() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) setThicknessUnit() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer 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.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) SettingsTab (class in PDielec.GUI.SettingsTab) settingsTab (PDielec.GUI.FitterTab.FitterTab attribute) (PDielec.GUI.NoteBook.NoteBook attribute) (PDielec.GUI.ViewerTab.ViewerTab attribute) setVolume() (PDielec.DielectricFunction.DielectricFunction method) SF_SD() (in module PDielec.Mie) shape_cb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) shapes (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) shells (PDielec.GulpOutputReader.GulpOutputReader attribute) show_arrows (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) 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) showArrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) ShowLayerWindow (class in PDielec.GUI.SingleCrystalLayer) sigma_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) (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) SingleCrystalLayer (class in PDielec.GUI.SingleCrystalLayer) SingleCrystalScenarioTab (class in PDielec.GUI.SingleCrystalScenarioTab) size_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) sizeHint() (PDielec.GUI.SettingsTab.FixedQTableWidget method) SMatrix (class in PDielec.GTMcore) (PDielec.GTMcore.CoherentLayer attribute) (PDielec.GTMcore.SemiInfiniteLayer attribute) smax (PDielec.CastepOutputReader.CastepOutputReader attribute) smoothingWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) snapshot() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) solve_effective_medium_equations() (in module PDielec.Calculator) solve_single_crystal_equations() (in module PDielec.GUI.SingleCrystalScenarioTab) sortVibrations() (PDielec.vibanalysis.System method) sp_atr (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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) 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) startAnimation() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) startPool() (PDielec.GUI.NoteBook.NoteBook method) state() (PDielec.Utilities.Debug method) stopAnimation() (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) 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) switchScenario() (PDielec.GUI.NoteBook.NoteBook method) switchScenarioButtonClicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) symbol (PDielec.vibanalysis.Atom attribute) (PDielec.vibanalysis.System attribute) symmetry (PDielec.vibanalysis.Vibration attribute) System (class in PDielec.GTMcore) (class in PDielec.vibanalysis) 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) test_p2cif (in module PDielec.pdmake) test_pdgui (in module PDielec.pdmake) test_preader (in module PDielec.pdmake) test_singlecrystal (in module PDielec.pdmake) test_vibanalysis (in module PDielec.pdmake) testForRootDirectory() (in module PDielec.pdmake) text (PDielec.Utilities.Debug attribute) texts (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) thickness (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) thickness_conversion_factors (in module PDielec.GUI.SingleCrystalScenarioTab) thickness_units (in module PDielec.GUI.SingleCrystalScenarioTab) thicknessUnit (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer attribute) threading (PDielec.GUI.NoteBook.NoteBook attribute) thz2cm1 (in module PDielec.Constants) Ti (PDielec.GTMcore.Layer attribute) timeoutHandler() (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.FitterTab.FitterTab attribute) (PDielec.GUI.PlottingTab.PlottingTab attribute) top (PDielec.GUI.App.App attribute) torsionAmp() (in module PDielec.vibanalysis) total_mass (PDielec.UnitCell.UnitCell attribute) 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.CastepOutputReader.CastepOutputReader attribute) (PDielec.CrystalOutputReader.CrystalOutputReader attribute) (PDielec.ExperimentOutputReader.ExperimentOutputReader 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.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) UnitCell (class in PDielec.UnitCell) unitCell (PDielec.SuperCell.SuperCell attribute) unitMatrix() (PDielec.GTMcore.SMatrix method) units (PDielec.PhonopyOutputReader.PhonopyOutputReader attribute) (PDielec.UnitCell.UnitCell attribute) update_mf_sb() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab 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.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) 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) vf_sb (PDielec.GUI.PowderScenarioTab.PowderScenarioTab attribute) 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) 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_powder_results() (PDielec.GUI.PlottingTab.PlottingTab method) writeNextRow() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) writer (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) writeSpreadsheet() (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) 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 zero_thr (PDielec.GTMcore.Layer attribute) zerof_optical_dielectric (PDielec.ExperimentOutputReader.ExperimentOutputReader attribute) (PDielec.GenericOutputReader.GenericOutputReader attribute) zerof_static_dielectric (PDielec.GenericOutputReader.GenericOutputReader attribute) zoom() (PDielec.GUI.OpenGLWidget.OpenGLWidget method)