Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | Z _ __version__ (in module PDielec) (in module PDielec.GUI) _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_normal_modes_and_frequencies() (PDielec.GenericOutputReader.GenericOutputReader method) _calculate_reciprocal_lattice() (PDielec.UnitCell.UnitCell method) _dielectric_constant() (PDielec.QEOutputReader.QEOutputReader method) _dynamical_matrix() (PDielec.GenericOutputReader.GenericOutputReader method) _effective_charges() (PDielec.QEOutputReader.QEOutputReader method) _get_unit_cell_from_xml() (PDielec.VaspOutputReader.VaspOutputReader method) _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) _kpoints() (PDielec.QEOutputReader.QEOutputReader method) _modify_mass_weighting() (PDielec.GenericOutputReader.GenericOutputReader method) _pressure() (PDielec.QEOutputReader.QEOutputReader method) _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 AbinitOutputReader (class in PDielec.AbinitOutputReader) absorption_from_mode_intensities() (in module PDielec.Calculator) 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) 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) amu (in module PDielec.Constants) AnalysisTab (class in PDielec.GUI.AnalysisTab) 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) App (class in PDielec.GUI.App) app (in module PDielec.GUI.App) Arrow (class in PDielec.GUI.OpenGLWidget) Atom (class in PDielec.vibanalysis) atomic_number_to_element (in module PDielec.Constants) 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) azimuthalRotationMatrix() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) B balan() (in module PDielec.Calculator) benchmarks (in module PDielec.pdmake) bohr_si (in module PDielec.Constants) boltzmann_si (in module PDielec.Constants) bondLength() (in module PDielec.vibanalysis) bruggeman_iter() (in module PDielec.Calculator) bruggeman_minimise() (in module PDielec.Calculator) C c_const (in module PDielec.GTMcore) 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_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) CastepOutputReader (class in PDielec.CastepOutputReader) 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) cleanup_symbol() (in module PDielec.Calculator) close() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) (PDielec.IO.pdielec_io method) closeEvent() (PDielec.GUI.App.App method) coerceDType() (in module PDielec.Mie) coherent() (in module PDielec.Calculator) coherent_calculator() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) CoherentLayer (class in PDielec.GTMcore) compare_lines() (in module PDielec.checkcsv) compareFiles() (in module PDielec.pdmake) compareNmaFiles() (in module PDielec.pdmake) 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_unitcell_to_abc() (PDielec.UnitCell.UnitCell method) convert_xyz_to_abc() (PDielec.UnitCell.UnitCell method) coulomb (in module PDielec.Constants) covalent_radii (in module PDielec.Constants) createArrays() (PDielec.GUI.OpenGLWidget.OpenGLWidget 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) crossover (in module PDielec.Mie) crystal_density() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) CrystalOutputReader (class in PDielec.CrystalOutputReader) Cylinder (class in PDielec.GUI.OpenGLWidget) D d2byamuang2 (in module PDielec.Constants) Debug (class in PDielec.Utilities) debug (in module PDielec.pdmake) debye (in module PDielec.Constants) 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) determineEulerAngles() (in module PDielec.Calculator) DFT (class in PDielec.DielectricFunction) DielectricFunction (class in PDielec.DielectricFunction) dielectriContributionsFromDrude() (PDielec.DielectricFunction.DielectricFunction method) dielectriContributionsFromModes() (PDielec.DielectricFunction.DielectricFunction method) direction_from_shape() (in module PDielec.Calculator) 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) DrudeLorentz (class in PDielec.DielectricFunction) (class in PDielec.Materials) E editDisplacements() (PDielec.vibanalysis.Vibration method) editIntensity() (PDielec.vibanalysis.Vibration method) electron_mass_si (in module PDielec.Constants) element_to_atomic_number (in module PDielec.Constants) elemental_colours (in module PDielec.Constants) elementary_charge_si (in module PDielec.Constants) enterEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) eps0 (in module PDielec.GTMcore) epsilon_0_si (in module PDielec.Constants) 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) ExperimentOutputReader (class in PDielec.ExperimentOutputReader) External (class in PDielec.Materials) F find_delimiter() (in module PDielec.GUI.FitterTab) 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) fittingButtonClicked() (PDielec.GUI.FitterTab.FitterTab method) FixedQTableWidget (class in PDielec.GUI.SettingsTab) format (PDielec.GUI.OpenGLWidget.OpenGLWidget attribute) FPSQ (class in PDielec.DielectricFunction) (class in PDielec.Materials) function() (PDielec.DielectricFunction.DielectricFunction method) G generateLayerSettings() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) GenericOutputReader (class in PDielec.GenericOutputReader) 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_layer() (PDielec.GTMcore.System method) get_number_of_calculations_required() (PDielec.GUI.PlottingTab.PlottingTab 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_substrate() (PDielec.GTMcore.System method) get_superstrate() (PDielec.GTMcore.System 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) getVolume() (PDielec.UnitCell.UnitCell method) globalAzimuthalWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) greyed_out() (PDielec.GUI.PlottingTab.PlottingTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) gtmMethods (in module PDielec.GUI.SingleCrystalScenarioTab) GulpOutputReader (class in PDielec.GulpOutputReader) H hartree (in module PDielec.Constants) hartree2ev (in module PDielec.Constants) hbar_si (in module PDielec.Constants) hertz (in module PDielec.Constants) hodrick_prescott_filter() (in module PDielec.Calculator) I IncoherentAveragePhaseLayer (class in PDielec.GTMcore) IncoherentIntensityLayer (class in PDielec.GTMcore) incoherentOptions (in module PDielec.GUI.SingleCrystalScenarioTab) IncoherentPhaseLayer (class in PDielec.GTMcore) IncoherentThickLayer (class in PDielec.GTMcore) 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) invert() (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) ionic_permittivity() (in module PDielec.Calculator) 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) isTensor() (PDielec.DielectricFunction.DielectricFunction method) (PDielec.GUI.SingleCrystalLayer.SingleCrystalLayer method) (PDielec.Materials.Material method) isThisAFrequencyUnit() (in module PDielec.GUI.PlottingTab) J jk_shift (PDielec.GTMcore.Layer attribute) joule (in module PDielec.Constants) K keyPressEvent() (PDielec.GUI.NoteBook.NoteBook method) (PDielec.GUI.OpenGLWidget.OpenGLWidget method) L Layer (class in PDielec.GTMcore) longitudinal_modes() (in module PDielec.Calculator) LowFrequencyMie_ab() (in module PDielec.Mie) LowFrequencyMieQ() (in module PDielec.Mie) M 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.pickled_reader) (in module PDielec.preader) (in module PDielec.vibanalysis) MainTab (class in PDielec.GUI.MainTab) makeADM() (PDielec.vibanalysis.System method) makeGeo() (PDielec.vibanalysis.System method) makeIC() (in module PDielec.vibanalysis) mass_dictionary() (PDielec.GenericOutputReader.GenericOutputReader method) massWeightS() (PDielec.vibanalysis.System method) massWeightVibrations() (PDielec.vibanalysis.System method) Material (class in PDielec.Materials) MaterialsDataBase (class in PDielec.Materials) MatrixElements() (in module PDielec.Mie) maxwell() (in module PDielec.Calculator) maxwell_sihvola() (in module PDielec.Calculator) metre (in module PDielec.Constants) Mie_ab() (in module PDielec.Mie) Mie_cd() (in module PDielec.Mie) Mie_Lognormal() (in module PDielec.Mie) mie_scattering() (in module PDielec.Calculator) Mie_SD() (in module PDielec.Mie) MiePiTau() (in module PDielec.Mie) MieQ() (in module PDielec.Mie) MieQ_withDiameterRange() (in module PDielec.Mie) MieQ_withSizeParameterRange() (in module PDielec.Mie) MieQ_withWavelengthRange() (in module PDielec.Mie) MieS1S2() (in module PDielec.Mie) 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.PhonopyOutputReader PDielec.pickled_reader PDielec.Plotter PDielec.preader PDielec.QEOutputReader PDielec.SuperCell PDielec.UnitCell PDielec.Utilities PDielec.VaspOutputReader PDielec.vibanalysis molar_gas_si (in module PDielec.Constants) moleculeRotate() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) 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) mu_0_si (in module PDielec.Constants) mychdir() (in module PDielec.pdmake) myfloat() (in module PDielec.VaspOutputReader) myMakeCurrent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) N neutralise_born_charges() (PDielec.GenericOutputReader.GenericOutputReader method) newLayerWidget() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) normal_modes() (in module PDielec.Calculator) normalizeS() (PDielec.vibanalysis.System method) normalizeVibrations() (PDielec.vibanalysis.System method) NoteBook (class in PDielec.GUI.NoteBook) 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_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_h_sb_changed() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) on_hkl_sb_changed() (PDielec.GUI.SingleCrystalLayer.ShowLayerWindow method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab 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_phonopy_program_cb_activated() (PDielec.GUI.MainTab.MainTab 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_print_button_clicked() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) on_program_cb_activated() (PDielec.GUI.MainTab.MainTab 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_tolerance_changed() (PDielec.GUI.AnalysisTab.AnalysisTab 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_excel_spreadsheet() (PDielec.GUI.NoteBook.NoteBook method) openDataBase() (PDielec.GUI.ScenarioTab.ScenarioTab method) openDB_button_clicked() (PDielec.GUI.PowderScenarioTab.PowderScenarioTab method) (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) OpenGLWidget (class in PDielec.GUI.OpenGLWidget) openSpreadSheet() (PDielec.GUI.NoteBook.NoteBook method) openWorkSheet() (PDielec.GUI.SpreadSheetManager.SpreadSheetManager method) optimiseFit() (PDielec.GUI.FitterTab.FitterTab method) optimiseFunction() (PDielec.GUI.FitterTab.FitterTab method) orthogonalise_projection_operator() (in module PDielec.Calculator) oscillator_strengths() (in module PDielec.Calculator) overflowErrors() (PDielec.GTMcore.System method) P 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.PhonopyOutputReader module PDielec.pickled_reader module PDielec.Plotter module PDielec.preader 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) 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_internal_external() (PDielec.GUI.AnalysisTab.AnalysisTab method) plot_molecular() (PDielec.GUI.AnalysisTab.AnalysisTab method) plot_none() (PDielec.GUI.ViewerTab.ViewerTab method) PlottingTab (class in PDielec.GUI.PlottingTab) possible_epsTypes (PDielec.DielectricFunction.DielectricFunction attribute) possible_frequency_units (in module PDielec.GUI.PlottingTab) PowderScenarioTab (class in PDielec.GUI.PowderScenarioTab) 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) 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) punch() (PDielec.vibanalysis.Atom method) (PDielec.vibanalysis.System method) punchIC() (in module PDielec.vibanalysis) Q QEOutputReader (class in PDielec.QEOutputReader) qsd_thr (PDielec.GTMcore.Layer attribute) R RayleighMieQ() (in module PDielec.Mie) read_a_file() (in module PDielec.p2cif) (in module PDielec.preader) 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) 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) readUserIC() (in module PDielec.vibanalysis) 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) 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) removeVibrations() (PDielec.vibanalysis.System method) replot() (PDielec.GUI.FitterTab.FitterTab method) replotButton1Clicked() (PDielec.GUI.FitterTab.FitterTab method) 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) reset_born_charges() (PDielec.GenericOutputReader.GenericOutputReader method) reset_masses() (PDielec.GenericOutputReader.GenericOutputReader method) resizeGL() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) rodridgues_rotations() (in module PDielec.Calculator) 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 save_as_cif() (PDielec.GUI.ViewerTab.ViewerTab method) save_mode_as_cif() (PDielec.GUI.ViewerTab.ViewerTab method) save_movie() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) ScatteringFunction() (in module PDielec.Mie) ScatteringMatrixSystem (class in PDielec.GTMcore) ScenarioTab (class in PDielec.GUI.ScenarioTab) 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_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_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_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) settings2Layers() (PDielec.GUI.SingleCrystalScenarioTab.SingleCrystalScenarioTab method) SettingsTab (class in PDielec.GUI.SettingsTab) setVolume() (PDielec.DielectricFunction.DielectricFunction method) SF_SD() (in module PDielec.Mie) showArrows() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) ShowLayerWindow (class in PDielec.GUI.SingleCrystalLayer) SingleCrystalLayer (class in PDielec.GUI.SingleCrystalLayer) SingleCrystalScenarioTab (class in PDielec.GUI.SingleCrystalScenarioTab) sizeHint() (PDielec.GUI.SettingsTab.FixedQTableWidget method) SMatrix (class in PDielec.GTMcore) 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) speed_light_si (in module PDielec.Constants) Sphere (class in PDielec.GUI.OpenGLWidget) SpreadSheetManager (class in PDielec.GUI.SpreadSheetManager) 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) SuperCell (class in PDielec.SuperCell) switchScenario() (PDielec.GUI.NoteBook.NoteBook method) switchScenarioButtonClicked() (PDielec.GUI.ScenarioTab.ScenarioTab method) System (class in PDielec.GTMcore) (class in PDielec.vibanalysis) T 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) 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) thickness_conversion_factors (in module PDielec.GUI.SingleCrystalScenarioTab) thickness_units (in module PDielec.GUI.SingleCrystalScenarioTab) thz2cm1 (in module PDielec.Constants) timeoutHandler() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) torsionAmp() (in module PDielec.vibanalysis) TransferMatrixSystem (class in PDielec.GTMcore) translate() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) tripleMass() (PDielec.vibanalysis.System method) U UnitCell (class in PDielec.UnitCell) unitMatrix() (PDielec.GTMcore.SMatrix method) 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) useLocal (in module PDielec.pdmake) V vacuum_eps() (in module PDielec.GTMcore) valid() (PDielec.Materials.MaterialsDataBase method) 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) Vibration (class in PDielec.vibanalysis) ViewerTab (class in PDielec.GUI.ViewerTab) viewing (in module PDielec.pdmake) VMARD() (in module PDielec.vibanalysis) VMBLD() (in module PDielec.vibanalysis) VMLD() (in module PDielec.vibanalysis) VMP() (in module PDielec.vibanalysis) W waterman_truell_scattering() (in module PDielec.Calculator) wavenumber (in module PDielec.Constants) wheelEvent() (PDielec.GUI.OpenGLWidget.OpenGLWidget method) 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) 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) Z zero_thr (PDielec.GTMcore.Layer attribute) zoom() (PDielec.GUI.OpenGLWidget.OpenGLWidget method)