THeSeuSS

• THeSeuSS package
  • Submodules
  • THeSeuSS.CheckPeriodicvsNonPeriodic module
    • PeriodicvsNonPeriodic
      • PeriodicvsNonPeriodic.check_periodic_vs_non_periodic()
      • PeriodicvsNonPeriodic.code_initialization()
      • PeriodicvsNonPeriodic.decision_submission_cell()
      • PeriodicvsNonPeriodic.dyn_mat_for_eigvec_eig_val_freq()
      • PeriodicvsNonPeriodic.eigenvec_eigenval_freq()
      • PeriodicvsNonPeriodic.periodic_space_group_calc()
      • PeriodicvsNonPeriodic.print_periodic_vs_non_periodic()
  • THeSeuSS.CheckSuccessOutput module
    • CheckOutputSuccess
      • CheckOutputSuccess.check_for_success_calc_before_spectra()
      • CheckOutputSuccess.single_successful_output()
  • THeSeuSS.Constants module
    • ConstantsSpectra
      • ConstantsSpectra.constants_definition()
      • ConstantsSpectra.hubbard_derivates_dict()
      • ConstantsSpectra.max_angular_mom_dict()
  • THeSeuSS.Coordinates module
    • ConversionUnitsCoordinates
      • ConversionUnitsCoordinates.PATH
      • ConversionUnitsCoordinates.cartesian_to_fractional_DFTBplus()
      • ConversionUnitsCoordinates.cartesian_to_fractional_FHIaims()
  • THeSeuSS.EigenvectorsFrequenciesPHONOPY module
    • VibrationalFrequencies
      • VibrationalFrequencies.GEOMETRY_IN
      • VibrationalFrequencies.GEO_GEN
      • VibrationalFrequencies.SO3LR
      • VibrationalFrequencies.read_eig_vec_phonopy()
  • THeSeuSS.FiniteDisplacements_phonopy module
    • FDSubdirectoriesGeneration
      • FDSubdirectoriesGeneration.iterate_over_files()
  • THeSeuSS.GenerateDisplacementsMolecules module
    • GenerateDisplacements
      • GenerateDisplacements.GEOMETRY_IN
      • GenerateDisplacements.GEO_GEN
      • GenerateDisplacements.SO3LR
      • GenerateDisplacements.create_the_displaced_structures()
  • THeSeuSS.GeometryInputConversion module
    • GeometryConversion
      • GeometryConversion.aims_geom_input_to_extxyz()
      • GeometryConversion.check_cif_file()
  • THeSeuSS.IRRamanSpectra module
    • IntensityCalculator
      • IntensityCalculator.IRintensity()
      • IntensityCalculator.Ramanactivity()
      • IntensityCalculator.spectra_calculation()
  • THeSeuSS.InputOutputFiles module
    • InputsGenerator
      • InputsGenerator.DFTB_parameters_input_file()
      • InputsGenerator.FHIaims_control_file()
      • InputsGenerator.GEOMETRY_IN
      • InputsGenerator.GEO_GEN
      • InputsGenerator.SO3LR_GEN
      • InputsGenerator.file_exists()
  • THeSeuSS.InputsPreparation module
    • GeometryProcessor
      • GeometryProcessor.geom_input
      • GeometryProcessor.code
      • GeometryProcessor.number_of_atoms()
      • GeometryProcessor.read_coordinates()
      • GeometryProcessor.read_lattice()
      • GeometryProcessor.read_the_atom_type()
  • THeSeuSS.MapAtoms module
    • spglibProcessor
      • spglibProcessor.GEOMETRY_IN
      • spglibProcessor.GEO_GEN
      • spglibProcessor.get_international_space_group_number()
      • spglibProcessor.prop_equivalent_atoms()
  • THeSeuSS.PlotSpectra module
    • SpectraPlotter
      • SpectraPlotter.plot_spectra()
      • SpectraPlotter.plot_spectrum_IR()
      • SpectraPlotter.plot_spectrum_Raman()
  • THeSeuSS.Restart module
    • RestartCalculation
      • RestartCalculation.directory_non_completed_calculations()
      • RestartCalculation.restart_calculations()
  • THeSeuSS.SubmitCalculations module
  • THeSeuSS.TwoPointCentralDifference module
    • TwoPointCentralDiff
      • TwoPointCentralDiff.calculate_pol_cart_pol()
      • TwoPointCentralDiff.coord_conversion_cartesian_to_fractional()
      • TwoPointCentralDiff.get_volume()
      • TwoPointCentralDiff.pol_cart_pol_processor()
  • Module contents