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<!DOCTYPE html>
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<!-- Local TOC -->
<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.phonon package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.phonon.bandstructure">pymatgen.phonon.bandstructure module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.asr_breaking()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.get_gamma_point()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.get_nac_eigendisplacements_along_dir()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.get_nac_frequencies_along_dir()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.has_eigendisplacements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.has_imaginary_freq()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.has_imaginary_gamma_freq()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.has_nac</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.max_freq()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.min_freq()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width"><code class="docutils literal notranslate"><span class="pre">PhononBandStructure.width()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.as_phononwebsite()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.band_reorder()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.get_branch()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.get_equivalent_qpoints()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite"><code class="docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine.write_phononwebsite()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements"><code class="docutils literal notranslate"><span class="pre">eigenvectors_from_displacements()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.estimate_band_connection"><code class="docutils literal notranslate"><span class="pre">estimate_band_connection()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions"><code class="docutils literal notranslate"><span class="pre">get_reasonable_repetitions()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.phonon.dos">pymatgen.phonon.dos module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos.pdos"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos.pdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos.get_element_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos"><code class="docutils literal notranslate"><span class="pre">CompletePhononDos.get_site_dos()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos"><code class="docutils literal notranslate"><span class="pre">PhononDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.as_dict"><code class="docutils literal notranslate"><span class="pre">PhononDos.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.cv"><code class="docutils literal notranslate"><span class="pre">PhononDos.cv()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.entropy"><code class="docutils literal notranslate"><span class="pre">PhononDos.entropy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.from_dict"><code class="docutils literal notranslate"><span class="pre">PhononDos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value"><code class="docutils literal notranslate"><span class="pre">PhononDos.get_interpolated_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.get_last_peak"><code class="docutils literal notranslate"><span class="pre">PhononDos.get_last_peak()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities"><code class="docutils literal notranslate"><span class="pre">PhononDos.get_smeared_densities()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy"><code class="docutils literal notranslate"><span class="pre">PhononDos.helmholtz_free_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq"><code class="docutils literal notranslate"><span class="pre">PhononDos.ind_zero_freq()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.internal_energy"><code class="docutils literal notranslate"><span class="pre">PhononDos.internal_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.mae"><code class="docutils literal notranslate"><span class="pre">PhononDos.mae()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.r2_score"><code class="docutils literal notranslate"><span class="pre">PhononDos.r2_score()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy"><code class="docutils literal notranslate"><span class="pre">PhononDos.zero_point_energy()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.phonon.gruneisen">pymatgen.phonon.gruneisen module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.acoustic_debye_temp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.average_gruneisen()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.debye_temp_limit</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.debye_temp_phonopy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.phdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.tdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack"><code class="docutils literal notranslate"><span class="pre">GruneisenParameter.thermal_conductivity_slack()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBandStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBandStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBandStructure.from_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBandStructureSymmLine</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBandStructureSymmLine.from_dict()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.phonon.ir_spectra">pymatgen.phonon.ir_spectra module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.get_ir_spectra()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.get_plotter()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.get_spectrum()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.max_phfreq</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.nph_freqs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.plot"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json"><code class="docutils literal notranslate"><span class="pre">IRDielectricTensor.write_json()</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.phonon.plotter">pymatgen.phonon.plotter module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits"><code class="docutils literal notranslate"><span class="pre">FreqUnits</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits.factor"><code class="docutils literal notranslate"><span class="pre">FreqUnits.factor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits.label"><code class="docutils literal notranslate"><span class="pre">FreqUnits.label</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter.bs_plot_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter.get_plot_gs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter.plot_compare_gs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter.save_plot_gs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs"><code class="docutils literal notranslate"><span class="pre">GruneisenPhononBSPlotter.show_gs()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPlotter"><code class="docutils literal notranslate"><span class="pre">GruneisenPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">GruneisenPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">GruneisenPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPlotter.show"><code class="docutils literal notranslate"><span class="pre">GruneisenPlotter.show()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.bs_plot_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.get_proj_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_ticks"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.get_ticks()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.n_bands"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.n_bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.plot_brillouin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_compare"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.plot_compare()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.show"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.show()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter.show_proj"><code class="docutils literal notranslate"><span class="pre">PhononBSPlotter.show_proj()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.add_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.add_dos_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.get_dos_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.PhononDosPlotter.show"><code class="docutils literal notranslate"><span class="pre">PhononDosPlotter.show()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_cv"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter.plot_cv()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_entropy"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter.plot_entropy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter.plot_helmholtz_free_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter.plot_internal_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties"><code class="docutils literal notranslate"><span class="pre">ThermoPlotter.plot_thermodynamic_properties()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.phonon.plotter.freq_units"><code class="docutils literal notranslate"><span class="pre">freq_units()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.phonon.thermal_displacements">pymatgen.phonon.thermal_displacements module</a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.B</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.U1U2U3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.Ucif</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.Ustar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.beta</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.compute_directionality_quality_criterion()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.from_Ucif()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.from_cif_P1()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.get_full_matrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.get_reduced_matrix()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.ratio_prolate</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.visualize_directionality_quality_criterion()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif"><code class="docutils literal notranslate"><span class="pre">ThermalDisplacementMatrices.write_cif()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.phonon">
<span id="pymatgen-phonon-package"></span><h1>pymatgen.phonon package<a class="headerlink" href="#module-pymatgen.phonon" title="Link to this heading"></a></h1>
<p>pymatgen phonon package with functionality for phonon DOS + bandstructure analysis and more.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.phonon.bandstructure">
<span id="pymatgen-phonon-bandstructure-module"></span><h2>pymatgen.phonon.bandstructure module<a class="headerlink" href="#module-pymatgen.phonon.bandstructure" title="Link to this heading"></a></h2>
<p>This module provides classes to define a phonon band structure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L59-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>This is the most generic phonon band structure data possible
it’s defined by a list of qpoints + frequencies for each of them.
Additional information may be given for frequencies at Gamma, where
non-analytical contribution may be taken into account.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>qpoints</strong> – list of qpoint as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>frequencies</strong> – list of phonon frequencies in THz as a numpy array with shape
(3*len(structure), len(qpoints)). The First index of the array
refers to the band and the second to the index of the qpoint.</p></li>
<li><p><strong>lattice</strong> – The reciprocal lattice as a pymatgen Lattice object.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient.</p></li>
<li><p><strong>nac_frequencies</strong> – Frequencies with non-analytical contributions at Gamma in THz.
A list of tuples. The first element of each tuple should be a list
defining the direction (not necessarily a versor, will be normalized
internally). The second element containing the 3*len(structure)
phonon frequencies with non-analytical correction for that direction.</p></li>
<li><p><strong>eigendisplacements</strong> – the phonon eigendisplacements associated to the
frequencies in Cartesian coordinates. A numpy array of complex
numbers with shape (3*len(structure), len(qpoints), len(structure), 3).
The first index of the array refers to the band, the second to the index
of the qpoint, the third to the atom in the structure and the fourth
to the Cartesian coordinates.</p></li>
<li><p><strong>nac_eigendisplacements</strong> – the phonon eigendisplacements associated to the
non-analytical frequencies in nac_frequencies in Cartesian coordinates.
A list of tuples. The first element of each tuple should be a list
defining the direction. The second element containing a numpy array of
complex numbers with shape (3*len(structure), len(structure), 3).</p></li>
<li><p><strong>labels_dict</strong> – (dict[str, Kpoint]): this links a qpoint (in frac coords or
Cartesian coordinates depending on the coords) to a label.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether the qpoint coordinates are Cartesian. Defaults to False.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed to calculate element/orbital
projections of the band structure.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L275-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking">
<span class="sig-name descname"><span class="pre">asr_breaking</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L248-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking" title="Link to this definition"></a></dt>
<dd><p>Returns the breaking of the acoustic sum rule for the three acoustic modes,
if Gamma is present. None otherwise.
If eigendisplacements are available they are used to determine the acoustic
modes: selects the bands corresponding to the eigendisplacements that
represent to a translation within tol_eigendisplacements. If these are not
identified or eigendisplacements are missing the first 3 modes will be used
(indices [0:3]).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L306-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation of PhononBandStructure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PhononBandStructure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point">
<span class="sig-name descname"><span class="pre">get_gamma_point</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L144-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point" title="Link to this definition"></a></dt>
<dd><p>Returns the Gamma q-point as a Kpoint object (or None if not found).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir">
<span class="sig-name descname"><span class="pre">get_nac_eigendisplacements_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L230-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir" title="Link to this definition"></a></dt>
<dd><p>Returns the nac_eigendisplacements for the given direction (not necessarily a versor).
None if the direction is not present or nac_eigendisplacements has not been calculated.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>direction</strong> – the direction as a list of 3 elements</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the eigendisplacements as a numpy array of complex numbers with shape
(3*len(structure), len(structure), 3). None if not found.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir">
<span class="sig-name descname"><span class="pre">get_nac_frequencies_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L212-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir" title="Link to this definition"></a></dt>
<dd><p>Returns the nac_frequencies for the given direction (not necessarily a versor).
None if the direction is not present or nac_frequencies has not been calculated.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>direction</strong> – the direction as a list of 3 elements</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>the frequencies as a numpy array o(3*len(structure), len(qpoints)).
None if not found.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_eigendisplacements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements" title="Link to this definition"></a></dt>
<dd><p>True if eigendisplacements are present.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq">
<span class="sig-name descname"><span class="pre">has_imaginary_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L174-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq" title="Link to this definition"></a></dt>
<dd><p>True if imaginary frequencies are present anywhere in the band structure. Always True if
has_imaginary_gamma_freq is True.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> – Tolerance for determining if a frequency is imaginary. Defaults to 0.01.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq">
<span class="sig-name descname"><span class="pre">has_imaginary_gamma_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L183-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq" title="Link to this definition"></a></dt>
<dd><p>Checks if there are imaginary modes at the gamma point and all close points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tol</strong> – Tolerance for determining if a frequency is imaginary. Defaults to 0.01.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_nac">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nac</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac" title="Link to this definition"></a></dt>
<dd><p>True if nac_frequencies are present (i.e. the band structure has been
calculated taking into account Born-charge-derived non-analytical corrections at Gamma).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.max_freq">
<span class="sig-name descname"><span class="pre">max_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L158-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq" title="Link to this definition"></a></dt>
<dd><p>Returns the q-point where the maximum frequency is reached and its value.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.min_freq">
<span class="sig-name descname"><span class="pre">min_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L152-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq" title="Link to this definition"></a></dt>
<dd><p>Returns the q-point where the minimum frequency is reached and its value.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.width">
<span class="sig-name descname"><span class="pre">width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_imaginary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L164-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width" title="Link to this definition"></a></dt>
<dd><p>Returns the difference between the maximum and minimum frequencies anywhere in the
band structure, not necessarily at identical same q-points. If with_imaginary is False,
only positive frequencies are considered.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L337-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a></p>
<p>This object stores phonon band structures along selected (symmetry) lines in the
Brillouin zone. We call the different symmetry lines (ex: \Gamma to Z)
“branches”.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>qpoints</strong> – list of qpoints as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>frequencies</strong> – list of phonon frequencies in eV as a numpy array with shape
(3*len(structure), len(qpoints))</p></li>
<li><p><strong>lattice</strong> – The reciprocal lattice as a pymatgen Lattice object.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient</p></li>
<li><p><strong>has_nac</strong> – specify if the band structure has been produced taking into account
non-analytical corrections at Gamma. If True frequencies at Gamma from
different directions will be stored in naf. Default False.</p></li>
<li><p><strong>eigendisplacements</strong> – the phonon eigendisplacements associated to the
frequencies in Cartesian coordinates. A numpy array of complex
numbers with shape (3*len(structure), len(qpoints), len(structure), 3).
he First index of the array refers to the band, the second to the index
of the qpoint, the third to the atom in the structure and the fourth
to the Cartesian coordinates.</p></li>
<li><p><strong>labels_dict</strong> – (dict) of {} this links a qpoint (in frac coords or
Cartesian coordinates depending on the coords) to a label.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Whether the qpoint coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed if we
provide projections to the band structure.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L622-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
<dd><p>Returns: MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite">
<span class="sig-name descname"><span class="pre">as_phononwebsite</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L512-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite" title="Link to this definition"></a></dt>
<dd><p>Return a dictionary with the phononwebsite format:
<a class="reference external" href="http://henriquemiranda.github.io/phononwebsite">http://henriquemiranda.github.io/phononwebsite</a>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder">
<span class="sig-name descname"><span class="pre">band_reorder</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L592-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder" title="Link to this definition"></a></dt>
<dd><p>Re-order the eigenvalues according to the similarity of the eigenvectors.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L632-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PhononBandStructureSymmLine</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch">
<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L483-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
<dd><p>Returns in what branch(es) is the qpoint. There can be several branches.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>index</strong> (<em>int</em>) – the qpoint index</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>[{“name”,”start_index”,”end_index”,”index”}]</dt><dd><p>indicating all branches in which the qpoint is. It takes into
account the fact that one qpoint (e.g., \Gamma) can be in several
branches</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict[str, str | int]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints">
<span class="sig-name descname"><span class="pre">get_equivalent_qpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L457-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints" title="Link to this definition"></a></dt>
<dd><p>Returns the list of qpoint indices equivalent (meaning they are the
same frac coords) to the given one.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>index</strong> (<em>int</em>) – the qpoint index</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>equivalent indices</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int]</p>
</dd>
</dl>
<p>TODO: now it uses the label we might want to use coordinates instead
(in case there was a mislabel)</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite">
<span class="sig-name descname"><span class="pre">write_phononwebsite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L505-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite" title="Link to this definition"></a></dt>
<dd><p>Write a json file for the phononwebsite:
<a class="reference external" href="http://henriquemiranda.github.io/phononwebsite">http://henriquemiranda.github.io/phononwebsite</a>.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.eigenvectors_from_displacements">
<span class="sig-name descname"><span class="pre">eigenvectors_from_displacements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L36-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements" title="Link to this definition"></a></dt>
<dd><p>Calculate the eigenvectors from the atomic displacements.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.estimate_band_connection">
<span class="sig-name descname"><span class="pre">estimate_band_connection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_band_order</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L41-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.estimate_band_connection" title="Link to this definition"></a></dt>
<dd><p>A function to order the phonon eigenvectors taken from phonopy.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.get_reasonable_repetitions">
<span class="sig-name descname"><span class="pre">get_reasonable_repetitions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/bandstructure.py#L22-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions" title="Link to this definition"></a></dt>
<dd><p>Choose the number of repetitions in a supercell
according to the number of atoms in the system.</p>
</dd></dl>
</section>
<section id="module-pymatgen.phonon.dos">
<span id="pymatgen-phonon-dos-module"></span><h2>pymatgen.phonon.dos module<a class="headerlink" href="#module-pymatgen.phonon.dos" title="Link to this heading"></a></h2>
<p>This module defines classes to represent the phonon density of states.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompletePhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_doses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L414-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononDos</span></code></a></p>
<p>This wrapper class defines a total dos, and also provides a list of PDos.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.pdos">
<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Link to this definition"></a></dt>
<dd><p>Dict of partial densities of the form {Site:Densities}.
Densities are a dict of {Orbital:Values} where Values are a list of floats.
Site is a pymatgen.core.sites.Site object.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Structure associated with this particular DOS.</p></li>
<li><p><strong>total_dos</strong> – total Dos for structure</p></li>
<li><p><strong>ph_doses</strong> – The phonon DOSes are supplied as a dict of {Site: Densities}.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L469-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of CompletePhononDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L460-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Returns CompleteDos object from dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_element_dos">
<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L445-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Link to this definition"></a></dt>
<dd><p>Get element projected Dos.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dos}</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict of {Element</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_site_dos">
<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L434-L443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Link to this definition"></a></dt>
<dd><p>Get the Dos for a site.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>site</strong> – Site in Structure associated with CompletePhononDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>containing summed orbital densities for site.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos">PhononDos</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L23-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Basic DOS object. All other DOS objects are extended versions of this object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>frequencies</strong> – A sequence of frequencies in THz</p></li>
<li><p><strong>densities</strong> – A sequence representing the density of states.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L140-L147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of PhononDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.cv">
<span class="sig-name descname"><span class="pre">cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L167-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Link to this definition"></a></dt>
<dd><p>Constant volume specific heat C_v at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/(K*mol).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>temp</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the number of
formula units</p></li>
<li><p><strong>**kwargs</strong> – allows passing in deprecated t parameter for temp</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Constant volume specific heat C_v</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.entropy">
<span class="sig-name descname"><span class="pre">entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L204-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Link to this definition"></a></dt>
<dd><p>Vibrational entropy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/(K*mol).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>temp</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the number of
formula units</p></li>
<li><p><strong>**kwargs</strong> – allows passing in deprecated t parameter for temp</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Vibrational entropy</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L135-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Returns PhononDos object from dict representation of PhononDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_interpolated_value">
<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequency</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L120-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Link to this definition"></a></dt>
<dd><p>Returns interpolated density for a particular frequency.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>frequency</strong> – frequency to return the density for.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_last_peak">
<span class="sig-name descname"><span class="pre">get_last_peak</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L372-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_last_peak" title="Link to this definition"></a></dt>
<dd><p>Find the last peak in the phonon DOS defined as the highest frequency with a DOS
value at least threshold * height of the overall highest DOS peak.
A peak is any local maximum of the DOS as a function of frequency.
Use dos.get_interpolated_value(peak_freq) to get density at peak_freq.</p>
<p>TODO method added by @janosh on 2023-12-18. seems to work in most cases but
was not extensively tested. PRs with improvements welcome!</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>threshold</strong> (<em>float</em><em>, </em><em>optional</em>) – Minimum ratio of the height of the last peak
to the height of the highest peak. Defaults to 0.05 = 5%. In case no peaks
are high enough to match, the threshold is reset to half the height of the
second-highest peak.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>last DOS peak frequency (in THz)</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_smeared_densities">
<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L35-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Link to this definition"></a></dt>
<dd><p>Returns the densities, but with a Gaussian smearing of
std dev sigma applied.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>sigma</strong> – Std dev of Gaussian smearing function. In units of
THz. Common values are 0.01 - 0.1 THz.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Gaussian-smeared DOS densities.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.array</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.helmholtz_free_energy">
<span class="sig-name descname"><span class="pre">helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L274-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Link to this definition"></a></dt>
<dd><p>Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>temp</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the number of
formula units</p></li>
<li><p><strong>**kwargs</strong> – allows passing in deprecated t parameter for temp</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Phonon contribution to the Helmholtz free energy</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.ind_zero_freq">
<span class="sig-name descname"><span class="pre">ind_zero_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Link to this definition"></a></dt>
<dd><p>Index of the first point for which the frequencies are >= 0.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.internal_energy">
<span class="sig-name descname"><span class="pre">internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L239-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Link to this definition"></a></dt>
<dd><p>Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS.
Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>temp</strong> – a temperature in K</p></li>
<li><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the number of
formula units</p></li>
<li><p><strong>**kwargs</strong> – allows passing in deprecated t parameter for temp</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Phonon contribution to the internal energy</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.mae">
<span class="sig-name descname"><span class="pre">mae</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_sided</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L335-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.mae" title="Link to this definition"></a></dt>
<dd><p>Mean absolute error between two DOSs.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><em>PhononDos</em></a>) – Another phonon DOS</p></li>
<li><p><strong>two_sided</strong> (<em>bool</em>) – Whether to calculate the two-sided MAE meaning interpolate each DOS to the
other’s frequencies and averaging the two MAEs. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Mean absolute error.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.r2_score">
<span class="sig-name descname"><span class="pre">r2_score</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.r2_score" title="Link to this definition"></a></dt>
<dd><p>R^2 score between two DOSs.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><em>PhononDos</em></a>) – Another phonon DOS</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>R^2 score</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.zero_point_energy">
<span class="sig-name descname"><span class="pre">zero_point_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/dos.py#L309-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Link to this definition"></a></dt>
<dd><p>Zero point energy of the system. Only positive frequencies will be used.
Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
of Avogadro times the atoms in a unit cell. To compare with experimental data the result
should be divided by the number of unit formulas in the cell. If the structure is provided
the division is performed internally and the result is in J/mol.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> – the structure of the system. If not None it will be used to determine the number of
formula units</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Phonon contribution to the internal energy</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.phonon.gruneisen">
<span id="pymatgen-phonon-gruneisen-module"></span><h2>pymatgen.phonon.gruneisen module<a class="headerlink" href="#module-pymatgen.phonon.gruneisen" title="Link to this heading"></a></h2>
<p>This module provides classes to define a Grueneisen band structure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenParameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/gruneisen.py#L40-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Class for Grueneisen parameters on a regular grid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>qpoints</strong> – list of qpoints as numpy arrays, in frac_coords of the given lattice by default</p></li>
<li><p><strong>gruneisen</strong> – list of gruneisen parameters as numpy arrays, shape: (3*len(structure), len(qpoints))</p></li>
<li><p><strong>frequencies</strong> – list of phonon frequencies in THz as a numpy array with shape (3*len(structure), len(qpoints))</p></li>
<li><p><strong>multiplicities</strong> – list of multiplicities</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object) associated with the gruneisen parameters.</p></li>
<li><p><strong>lattice</strong> – The reciprocal lattice as a pymatgen Lattice object. Pymatgen uses the physics convention of
reciprocal lattice vectors WITH a 2*pi coefficient.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">acoustic_debye_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp" title="Link to this definition"></a></dt>
<dd><p>Acoustic Debye temperature in K, i.e. the Debye temperature divided by n_sites**(1/3).
Adapted from abipy.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen">
<span class="sig-name descname"><span class="pre">average_gruneisen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/gruneisen.py#L69-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen" title="Link to this definition"></a></dt>
<dd><p>Calculates the average of the Gruneisen based on the values on the regular grid.
If squared is True the average will use the squared value of the Gruneisen and a squared root
is performed on the final result.
Values associated to negative frequencies will be ignored.
See Scripta Materialia 129, 88 for definitions.
Adapted from classes in abipy that have been written by Guido Petretto (UCLouvain).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>t</strong> – the temperature at which the average Gruneisen will be evaluated. If None the acoustic Debye
temperature is used (see acoustic_debye_temp).</p></li>
<li><p><strong>squared</strong> – if True the average is performed on the squared values of the Grueneisen.</p></li>
<li><p><strong>limit_frequencies</strong> – if None (default) no limit on the frequencies will be applied.
Possible values are “debye” (only modes with frequencies lower than the acoustic Debye
temperature) and “acoustic” (only the acoustic modes, i.e. the first three modes).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The average Gruneisen parameter</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_temp_limit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit" title="Link to this definition"></a></dt>
<dd><p>Debye temperature in K. Adapted from apipy.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy">
<span class="sig-name descname"><span class="pre">debye_temp_phonopy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">freq_max_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/gruneisen.py#L206-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy" title="Link to this definition"></a></dt>
<dd><p>Get Debye temperature in K as implemented in phonopy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>freq_max_fit</strong> – Maximum frequency to include for fitting.
Defaults to include first quartile of frequencies.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Debye temperature in K.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.phdos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">phdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos" title="Link to this definition"></a></dt>
<dd><p>PhononDos object.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Returns</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.tdos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos" title="Link to this definition"></a></dt>
<dd><p>The total DOS (re)constructed from the gruneisen.yaml file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack">
<span class="sig-name descname"><span class="pre">thermal_conductivity_slack</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta_d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../phonon/gruneisen.py#L128-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack" title="Link to this definition"></a></dt>
<dd><p>Calculates the thermal conductivity at the acoustic Debye temperature with the Slack formula,
using the average Gruneisen.
Adapted from abipy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">