Index

A

animate_eigenvectors() (THeSeuSS.SubmitCalculations.PhonopyCalculator method)

C

calculate_pol_cart_pol() (THeSeuSS.TwoPointCentralDifference.TwoPointCentralDiff method) Calculator (class in THeSeuSS.SubmitCalculations) cartesian_to_fractional_DFTBplus() (THeSeuSS.Coordinates.ConversionUnitsCoordinates method) cartesian_to_fractional_FHIaims() (THeSeuSS.Coordinates.ConversionUnitsCoordinates method) check_cif_file() (THeSeuSS.GeometryInputConversion.GeometryConversion method) check_for_success_calc_before_spectra() (THeSeuSS.CheckSuccessOutput.CheckOutputSuccess method) check_periodic_vs_non_periodic() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method) CheckOutputSuccess (class in THeSeuSS.CheckSuccessOutput)

code (THeSeuSS.InputOutputFiles.InputsGenerator attribute) (THeSeuSS.InputsPreparation.GeometryProcessor attribute) code_initialization() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method) constants_definition() (THeSeuSS.Constants.ConstantsSpectra method) ConstantsSpectra (class in THeSeuSS.Constants) ConversionUnitsCoordinates (class in THeSeuSS.Coordinates) coord_conversion_cartesian_to_fractional() (THeSeuSS.TwoPointCentralDifference.TwoPointCentralDiff method) create_the_displaced_structures() (THeSeuSS.GenerateDisplacementsMolecules.GenerateDisplacements method)

D

decision_submission_cell() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method) DFTB_parameters_input_file() (THeSeuSS.InputOutputFiles.InputsGenerator method) directory_non_completed_calculations() (THeSeuSS.Restart.RestartCalculation method)

disp_forces_dataset_dyn_matrix() (THeSeuSS.SubmitCalculations.PhonopyCalculator method) dispersion (THeSeuSS.InputOutputFiles.InputsGenerator attribute) dispersion_type (THeSeuSS.InputOutputFiles.InputsGenerator attribute) dyn_mat_for_eigvec_eig_val_freq() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method)

E

eev (THeSeuSS.InputOutputFiles.InputsGenerator attribute) eigenvec_eigenval_freq() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method)

energy (THeSeuSS.InputOutputFiles.InputsGenerator attribute) etot (THeSeuSS.InputOutputFiles.InputsGenerator attribute)

F

FDSubdirectoriesGeneration (class in THeSeuSS.FiniteDisplacements_phonopy) FHIaims_control_file() (THeSeuSS.InputOutputFiles.InputsGenerator method) file_exists() (THeSeuSS.InputOutputFiles.InputsGenerator method) force_identifier() (THeSeuSS.SubmitCalculations.PhonopyCalculator method)

forces (THeSeuSS.InputOutputFiles.InputsGenerator attribute) frequencies (THeSeuSS.InputOutputFiles.InputsGenerator attribute) frozen_phonon_approximation_drct() (THeSeuSS.SubmitCalculations.Calculator method) functional (THeSeuSS.InputOutputFiles.InputsGenerator attribute)

G

GenerateDisplacements (class in THeSeuSS.GenerateDisplacementsMolecules) GEO_GEN (THeSeuSS.EigenvectorsFrequenciesPHONOPY.VibrationalFrequencies attribute) (THeSeuSS.GenerateDisplacementsMolecules.GenerateDisplacements attribute) (THeSeuSS.InputOutputFiles.InputsGenerator attribute) (THeSeuSS.MapAtoms.spglibProcessor attribute) geom_input (THeSeuSS.InputsPreparation.GeometryProcessor attribute) geometry (THeSeuSS.InputOutputFiles.InputsGenerator attribute)

GEOMETRY_IN (THeSeuSS.EigenvectorsFrequenciesPHONOPY.VibrationalFrequencies attribute) (THeSeuSS.GenerateDisplacementsMolecules.GenerateDisplacements attribute) (THeSeuSS.InputOutputFiles.InputsGenerator attribute) (THeSeuSS.MapAtoms.spglibProcessor attribute) GeometryConversion (class in THeSeuSS.GeometryInputConversion) GeometryProcessor (class in THeSeuSS.InputsPreparation) get_international_space_group_number() (THeSeuSS.MapAtoms.spglibProcessor method) get_volume() (THeSeuSS.TwoPointCentralDifference.TwoPointCentralDiff method)

H

hubbard_derivates_dict() (THeSeuSS.Constants.ConstantsSpectra method)

I

InputsGenerator (class in THeSeuSS.InputOutputFiles) IntensityCalculator (class in THeSeuSS.IRRamanSpectra)

IRintensity() (THeSeuSS.IRRamanSpectra.IntensityCalculator method) iterate_over_files() (THeSeuSS.FiniteDisplacements_phonopy.FDSubdirectoriesGeneration method)

K

kpoints (THeSeuSS.InputOutputFiles.InputsGenerator attribute)

M

max_angular_mom_dict() (THeSeuSS.Constants.ConstantsSpectra method) max_force_component (THeSeuSS.InputOutputFiles.InputsGenerator attribute) max_SCC_iterations (THeSeuSS.InputOutputFiles.InputsGenerator attribute) max_steps (THeSeuSS.InputOutputFiles.InputsGenerator attribute) module THeSeuSS THeSeuSS.CheckPeriodicvsNonPeriodic THeSeuSS.CheckSuccessOutput THeSeuSS.Constants THeSeuSS.Coordinates THeSeuSS.EigenvectorsFrequenciesPHONOPY THeSeuSS.FiniteDisplacements_phonopy THeSeuSS.GenerateDisplacementsMolecules THeSeuSS.GeometryInputConversion THeSeuSS.InputOutputFiles THeSeuSS.InputsPreparation THeSeuSS.IRRamanSpectra THeSeuSS.MapAtoms THeSeuSS.PlotSpectra THeSeuSS.Restart THeSeuSS.SubmitCalculations THeSeuSS.TwoPointCentralDifference

N

number_of_atoms() (THeSeuSS.InputsPreparation.GeometryProcessor method)

O

output_file (THeSeuSS.InputOutputFiles.InputsGenerator attribute)

P

package_path (THeSeuSS.InputOutputFiles.InputsGenerator attribute) PATH (THeSeuSS.Coordinates.ConversionUnitsCoordinates attribute) path (THeSeuSS.InputOutputFiles.InputsGenerator attribute) periodic_space_group_calc() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method) PeriodicvsNonPeriodic (class in THeSeuSS.CheckPeriodicvsNonPeriodic) PhonopyCalculator (class in THeSeuSS.SubmitCalculations) plot_band_structure() (THeSeuSS.SubmitCalculations.PhonopyCalculator method)

plot_spectra() (THeSeuSS.PlotSpectra.SpectraPlotter method) plot_spectrum_IR() (THeSeuSS.PlotSpectra.SpectraPlotter method) plot_spectrum_Raman() (THeSeuSS.PlotSpectra.SpectraPlotter method) pol_cart_pol_processor() (THeSeuSS.TwoPointCentralDifference.TwoPointCentralDiff method) pol_grid (THeSeuSS.InputOutputFiles.InputsGenerator attribute) print_periodic_vs_non_periodic() (THeSeuSS.CheckPeriodicvsNonPeriodic.PeriodicvsNonPeriodic method) prop_equivalent_atoms() (THeSeuSS.MapAtoms.spglibProcessor method)

R

Ramanactivity() (THeSeuSS.IRRamanSpectra.IntensityCalculator method) read_coordinates() (THeSeuSS.InputsPreparation.GeometryProcessor method) read_eig_vec_phonopy() (THeSeuSS.EigenvectorsFrequenciesPHONOPY.VibrationalFrequencies method) read_forces_from_output() (THeSeuSS.SubmitCalculations.PhonopyCalculator method) read_lattice() (THeSeuSS.InputsPreparation.GeometryProcessor method)

read_the_atom_type() (THeSeuSS.InputsPreparation.GeometryProcessor method) restart_calculations() (THeSeuSS.Restart.RestartCalculation method) RestartCalculation (class in THeSeuSS.Restart) rho (THeSeuSS.InputOutputFiles.InputsGenerator attribute) run_command() (THeSeuSS.SubmitCalculations.Calculator method)

S

sc_iter_limit (THeSeuSS.InputOutputFiles.InputsGenerator attribute) SCC_tolerance (THeSeuSS.InputOutputFiles.InputsGenerator attribute) single_successful_output() (THeSeuSS.CheckSuccessOutput.CheckOutputSuccess method) sort_directories() (THeSeuSS.SubmitCalculations.PhonopyCalculator method) species (THeSeuSS.InputOutputFiles.InputsGenerator attribute) spectra_calculation() (THeSeuSS.IRRamanSpectra.IntensityCalculator method)

SpectraPlotter (class in THeSeuSS.PlotSpectra) spglibProcessor (class in THeSeuSS.MapAtoms) steps (THeSeuSS.InputOutputFiles.InputsGenerator attribute) submit_job() (THeSeuSS.SubmitCalculations.Calculator method) submit_jobs_in_parallel() (THeSeuSS.SubmitCalculations.Calculator method) submit_phonopy_displacements() (THeSeuSS.SubmitCalculations.PhonopyCalculator method) supercell_disp_PHONOPY() (THeSeuSS.SubmitCalculations.PhonopyCalculator method)

T

THeSeuSS module THeSeuSS.CheckPeriodicvsNonPeriodic module THeSeuSS.CheckSuccessOutput module THeSeuSS.Constants module THeSeuSS.Coordinates module THeSeuSS.EigenvectorsFrequenciesPHONOPY module THeSeuSS.FiniteDisplacements_phonopy module THeSeuSS.GenerateDisplacementsMolecules module THeSeuSS.GeometryInputConversion module

THeSeuSS.InputOutputFiles module THeSeuSS.InputsPreparation module THeSeuSS.IRRamanSpectra module THeSeuSS.MapAtoms module THeSeuSS.PlotSpectra module THeSeuSS.Restart module THeSeuSS.SubmitCalculations module THeSeuSS.TwoPointCentralDifference module TwoPointCentralDiff (class in THeSeuSS.TwoPointCentralDifference)

V

VibrationalFrequencies (class in THeSeuSS.EigenvectorsFrequenciesPHONOPY)