pymatgen.phonon package

Subpackages

Submodules

• pymatgen.phonon.bandstructure module
  • PhononBandStructure
    • PhononBandStructure.as_dict()
    • PhononBandStructure.asr_breaking()
    • PhononBandStructure.from_dict()
    • PhononBandStructure.get_nac_eigendisplacements_along_dir()
    • PhononBandStructure.get_nac_frequencies_along_dir()
    • PhononBandStructure.has_eigendisplacements
    • PhononBandStructure.has_imaginary_freq()
    • PhononBandStructure.has_nac
    • PhononBandStructure.min_freq()
  • PhononBandStructureSymmLine
    • PhononBandStructureSymmLine.as_dict()
    • PhononBandStructureSymmLine.as_phononwebsite()
    • PhononBandStructureSymmLine.band_reorder()
    • PhononBandStructureSymmLine.from_dict()
    • PhononBandStructureSymmLine.get_branch()
    • PhononBandStructureSymmLine.get_equivalent_qpoints()
    • PhononBandStructureSymmLine.write_phononwebsite()
  • eigenvectors_from_displacements()
  • estimate_band_connection()
  • get_reasonable_repetitions()
• pymatgen.phonon.dos module
  • CompletePhononDos
    • CompletePhononDos.pdos
    • CompletePhononDos.as_dict()
    • CompletePhononDos.from_dict()
    • CompletePhononDos.get_element_dos()
    • CompletePhononDos.get_site_dos()
  • PhononDos
    • PhononDos.as_dict()
    • PhononDos.cv()
    • PhononDos.entropy()
    • PhononDos.from_dict()
    • PhononDos.get_interpolated_value()
    • PhononDos.get_smeared_densities()
    • PhononDos.helmholtz_free_energy()
    • PhononDos.ind_zero_freq()
    • PhononDos.internal_energy()
    • PhononDos.zero_point_energy()
  • coth()
• pymatgen.phonon.gruneisen module
  • GruneisenParameter
    • GruneisenParameter.acoustic_debye_temp
    • GruneisenParameter.average_gruneisen()
    • GruneisenParameter.debye_temp_limit
    • GruneisenParameter.debye_temp_phonopy()
    • GruneisenParameter.phdos
    • GruneisenParameter.tdos
    • GruneisenParameter.thermal_conductivity_slack()
  • GruneisenPhononBandStructure
    • GruneisenPhononBandStructure.as_dict()
    • GruneisenPhononBandStructure.from_dict()
  • GruneisenPhononBandStructureSymmLine
    • GruneisenPhononBandStructureSymmLine.from_dict()
• pymatgen.phonon.ir_spectra module
  • IRDielectricTensor
    • IRDielectricTensor.as_dict()
    • IRDielectricTensor.from_dict()
    • IRDielectricTensor.get_ir_spectra()
    • IRDielectricTensor.get_plotter()
    • IRDielectricTensor.get_spectrum()
    • IRDielectricTensor.max_phfreq
    • IRDielectricTensor.nph_freqs
    • IRDielectricTensor.plot()
    • IRDielectricTensor.write_json()
• pymatgen.phonon.plotter module
  • FreqUnits
    • FreqUnits.factor
    • FreqUnits.label
  • GruneisenPhononBSPlotter
    • GruneisenPhononBSPlotter.bs_plot_data()
    • GruneisenPhononBSPlotter.get_plot_gs()
    • GruneisenPhononBSPlotter.plot_compare_gs()
    • GruneisenPhononBSPlotter.save_plot_gs()
    • GruneisenPhononBSPlotter.show_gs()
  • GruneisenPlotter
    • GruneisenPlotter.get_plot()
    • GruneisenPlotter.save_plot()
    • GruneisenPlotter.show()
  • PhononBSPlotter
    • PhononBSPlotter.bs_plot_data()
    • PhononBSPlotter.get_plot()
    • PhononBSPlotter.get_proj_plot()
    • PhononBSPlotter.get_ticks()
    • PhononBSPlotter.plot_brillouin()
    • PhononBSPlotter.plot_compare()
    • PhononBSPlotter.save_plot()
    • PhononBSPlotter.show()
    • PhononBSPlotter.show_proj()
  • PhononDosPlotter
    • PhononDosPlotter.add_dos()
    • PhononDosPlotter.add_dos_dict()
    • PhononDosPlotter.get_dos_dict()
    • PhononDosPlotter.get_plot()
    • PhononDosPlotter.save_plot()
    • PhononDosPlotter.show()
  • ThermoPlotter
    • ThermoPlotter.plot_cv()
    • ThermoPlotter.plot_entropy()
    • ThermoPlotter.plot_helmholtz_free_energy()
    • ThermoPlotter.plot_internal_energy()
    • ThermoPlotter.plot_thermodynamic_properties()
  • freq_units()
• pymatgen.phonon.thermal_displacements module
  • ThermalDisplacementMatrices
    • ThermalDisplacementMatrices.B
    • ThermalDisplacementMatrices.U1U2U3
    • ThermalDisplacementMatrices.Ucif
    • ThermalDisplacementMatrices.Ustar
    • ThermalDisplacementMatrices.beta
    • ThermalDisplacementMatrices.compute_directionality_quality_criterion()
    • ThermalDisplacementMatrices.from_Ucif()
    • ThermalDisplacementMatrices.from_cif_P1()
    • ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif()
    • ThermalDisplacementMatrices.get_full_matrix()
    • ThermalDisplacementMatrices.get_reduced_matrix()
    • ThermalDisplacementMatrices.ratio_prolate
    • ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif()
    • ThermalDisplacementMatrices.visualize_directionality_quality_criterion()
    • ThermalDisplacementMatrices.write_cif()

Module contents

Phonon DOS and bandstructure analysis package.