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<li><a class="reference internal" href="#">pymatgen.electronic_structure package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.bandstructure">pymatgen.electronic_structure.bandstructure module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure"><code class="docutils literal notranslate"><span class="pre">BandStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints"><code class="docutils literal notranslate"><span class="pre">BandStructure.kpoints</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec"><code class="docutils literal notranslate"><span class="pre">BandStructure.lattice_rec</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi"><code class="docutils literal notranslate"><span class="pre">BandStructure.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">BandStructure.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands"><code class="docutils literal notranslate"><span class="pre">BandStructure.bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands"><code class="docutils literal notranslate"><span class="pre">BandStructure.nb_bands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure"><code class="docutils literal notranslate"><span class="pre">BandStructure.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections"><code class="docutils literal notranslate"><span class="pre">BandStructure.projections</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict"><code class="docutils literal notranslate"><span class="pre">BandStructure.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">BandStructure.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict"><code class="docutils literal notranslate"><span class="pre">BandStructure.from_old_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_band_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_cbm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_direct_band_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_direct_band_gap_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_kpoint_degeneracy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_projection_on_elements()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_projections_on_elements_and_orbitals()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_sym_eq_kpoints()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm"><code class="docutils literal notranslate"><span class="pre">BandStructure.get_vbm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal"><code class="docutils literal notranslate"><span class="pre">BandStructure.is_metal()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><code class="docutils literal notranslate"><span class="pre">BandStructureSymmLine</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor"><code class="docutils literal notranslate"><span class="pre">BandStructureSymmLine.apply_scissor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict"><code class="docutils literal notranslate"><span class="pre">BandStructureSymmLine.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch"><code class="docutils literal notranslate"><span class="pre">BandStructureSymmLine.get_branch()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints"><code class="docutils literal notranslate"><span class="pre">BandStructureSymmLine.get_equivalent_kpoints()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint"><code class="docutils literal notranslate"><span class="pre">Kpoint</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a"><code class="docutils literal notranslate"><span class="pre">Kpoint.a</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict"><code class="docutils literal notranslate"><span class="pre">Kpoint.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b"><code class="docutils literal notranslate"><span class="pre">Kpoint.b</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c"><code class="docutils literal notranslate"><span class="pre">Kpoint.c</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords"><code class="docutils literal notranslate"><span class="pre">Kpoint.cart_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords"><code class="docutils literal notranslate"><span class="pre">Kpoint.frac_coords</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict"><code class="docutils literal notranslate"><span class="pre">Kpoint.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label"><code class="docutils literal notranslate"><span class="pre">Kpoint.label</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice"><code class="docutils literal notranslate"><span class="pre">Kpoint.lattice</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine.from_old_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine.get_projection_on_elements()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals"><code class="docutils literal notranslate"><span class="pre">LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure"><code class="docutils literal notranslate"><span class="pre">get_reconstructed_band_structure()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.boltztrap">pymatgen.electronic_structure.boltztrap module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.check_acc_bzt_bands()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.from_files()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_average_eff_mass()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_carrier_concentration()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_complete_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_complexity_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_conductivity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_extreme()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_hall_carrier_concentration()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_mu_bounds()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_power_factor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_seebeck()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_seebeck_eff_mass()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_symm_bands()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_thermal_conductivity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.get_zt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.parse_cond_and_hall()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.parse_intrans()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.parse_outputtrans()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.parse_struct()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos"><code class="docutils literal notranslate"><span class="pre">BoltztrapAnalyzer.parse_transdos()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError"><code class="docutils literal notranslate"><span class="pre">BoltztrapError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.bs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.nelec</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.run()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_def()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_energy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_intrans()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_proj()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct"><code class="docutils literal notranslate"><span class="pre">BoltztrapRunner.write_struct()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands"><code class="docutils literal notranslate"><span class="pre">compare_sym_bands()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck"><code class="docutils literal notranslate"><span class="pre">eta_from_seebeck()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.read_cube_file"><code class="docutils literal notranslate"><span class="pre">read_cube_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr"><code class="docutils literal notranslate"><span class="pre">seebeck_eff_mass_from_carr()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr"><code class="docutils literal notranslate"><span class="pre">seebeck_eff_mass_from_seebeck_carr()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb"><code class="docutils literal notranslate"><span class="pre">seebeck_spb()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen-electronic-structure-boltztrap2-module">pymatgen.electronic_structure.boltztrap2 module</a></li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.cohp">pymatgen.electronic_structure.cohp module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp"><code class="docutils literal notranslate"><span class="pre">Cohp</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict"><code class="docutils literal notranslate"><span class="pre">Cohp.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict"><code class="docutils literal notranslate"><span class="pre">Cohp.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp"><code class="docutils literal notranslate"><span class="pre">Cohp.get_cohp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp"><code class="docutils literal notranslate"><span class="pre">Cohp.get_icohp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value"><code class="docutils literal notranslate"><span class="pre">Cohp.get_interpolated_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi"><code class="docutils literal notranslate"><span class="pre">Cohp.has_antibnd_states_below_efermi()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp"><code class="docutils literal notranslate"><span class="pre">CompleteCohp</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.are_coops</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.are_cobis</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.cohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.icohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.all_cohps</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.orb_res_cohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.get_cohp_by_label()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.get_orbital_resolved_cohp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.get_summed_cohp_by_label_and_orbital_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list"><code class="docutils literal notranslate"><span class="pre">CompleteCohp.get_summed_cohp_by_label_list()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">IcohpCollection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.are_coops</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.are_cobis</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.are_cobis</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.are_coops</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.extremum_icohpvalue()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.get_icohp_by_label()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.get_icohp_dict_by_bondlengths()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.get_icohp_dict_of_site()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.get_summed_icohp_by_label_list()</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">IcohpCollection.is_spin_polarized</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue"><code class="docutils literal notranslate"><span class="pre">IcohpValue</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies"><code class="docutils literal notranslate"><span class="pre">IcohpValue.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities"><code class="docutils literal notranslate"><span class="pre">IcohpValue.densities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian"><code class="docutils literal notranslate"><span class="pre">IcohpValue.energies_are_cartesian</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops"><code class="docutils literal notranslate"><span class="pre">IcohpValue.are_coops</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis"><code class="docutils literal notranslate"><span class="pre">IcohpValue.are_cobis</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp"><code class="docutils literal notranslate"><span class="pre">IcohpValue.icohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp"><code class="docutils literal notranslate"><span class="pre">IcohpValue.summed_icohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds"><code class="docutils literal notranslate"><span class="pre">IcohpValue.num_bonds</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">IcohpValue.are_cobis</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">IcohpValue.are_coops</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">IcohpValue.icohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue"><code class="docutils literal notranslate"><span class="pre">IcohpValue.icohpvalue()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital"><code class="docutils literal notranslate"><span class="pre">IcohpValue.icohpvalue_orbital()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">IcohpValue.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">IcohpValue.num_bonds</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">IcohpValue.summed_icohp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp"><code class="docutils literal notranslate"><span class="pre">IcohpValue.summed_orbital_icohp</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range"><code class="docutils literal notranslate"><span class="pre">get_integrated_cohp_in_energy_range()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.core">pymatgen.electronic_structure.core module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom"><code class="docutils literal notranslate"><span class="pre">Magmom</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.are_collinear"><code class="docutils literal notranslate"><span class="pre">Magmom.are_collinear()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.from_global_moment_and_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes"><code class="docutils literal notranslate"><span class="pre">Magmom.from_moment_relative_to_crystal_axes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.get_00t_magmom_with_xyz_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.get_consistent_set_and_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_moment"><code class="docutils literal notranslate"><span class="pre">Magmom.get_moment()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes"><code class="docutils literal notranslate"><span class="pre">Magmom.get_moment_relative_to_crystal_axes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.get_suggested_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.get_xyz_magmom_with_001_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.global_moment"><code class="docutils literal notranslate"><span class="pre">Magmom.global_moment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis"><code class="docutils literal notranslate"><span class="pre">Magmom.have_consistent_saxis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom.projection"><code class="docutils literal notranslate"><span class="pre">Magmom.projection</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital"><code class="docutils literal notranslate"><span class="pre">Orbital</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.dx2"><code class="docutils literal notranslate"><span class="pre">Orbital.dx2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.dxy"><code class="docutils literal notranslate"><span class="pre">Orbital.dxy</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.dxz"><code class="docutils literal notranslate"><span class="pre">Orbital.dxz</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.dyz"><code class="docutils literal notranslate"><span class="pre">Orbital.dyz</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.dz2"><code class="docutils literal notranslate"><span class="pre">Orbital.dz2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f0"><code class="docutils literal notranslate"><span class="pre">Orbital.f0</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f1"><code class="docutils literal notranslate"><span class="pre">Orbital.f1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f2"><code class="docutils literal notranslate"><span class="pre">Orbital.f2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f3"><code class="docutils literal notranslate"><span class="pre">Orbital.f3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f_1"><code class="docutils literal notranslate"><span class="pre">Orbital.f_1</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f_2"><code class="docutils literal notranslate"><span class="pre">Orbital.f_2</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.f_3"><code class="docutils literal notranslate"><span class="pre">Orbital.f_3</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.orbital_type"><code class="docutils literal notranslate"><span class="pre">Orbital.orbital_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.px"><code class="docutils literal notranslate"><span class="pre">Orbital.px</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.py"><code class="docutils literal notranslate"><span class="pre">Orbital.py</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.pz"><code class="docutils literal notranslate"><span class="pre">Orbital.pz</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital.s"><code class="docutils literal notranslate"><span class="pre">Orbital.s</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType"><code class="docutils literal notranslate"><span class="pre">OrbitalType</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType.d"><code class="docutils literal notranslate"><span class="pre">OrbitalType.d</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType.f"><code class="docutils literal notranslate"><span class="pre">OrbitalType.f</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType.p"><code class="docutils literal notranslate"><span class="pre">OrbitalType.p</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType.s"><code class="docutils literal notranslate"><span class="pre">OrbitalType.s</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin"><code class="docutils literal notranslate"><span class="pre">Spin</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin.down"><code class="docutils literal notranslate"><span class="pre">Spin.down</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin.up"><code class="docutils literal notranslate"><span class="pre">Spin.up</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.dos">pymatgen.electronic_structure.dos module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos"><code class="docutils literal notranslate"><span class="pre">CompleteDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.structure"><code class="docutils literal notranslate"><span class="pre">CompleteDos.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.pdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict"><code class="docutils literal notranslate"><span class="pre">CompleteDos.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict"><code class="docutils literal notranslate"><span class="pre">CompleteDos.fp_to_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict"><code class="docutils literal notranslate"><span class="pre">CompleteDos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_band_center()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_band_filling()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_band_kurtosis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_band_skewness()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_band_width()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_dos_fp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_dos_fp_similarity()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_element_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_element_spd_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_hilbert_transform()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_n_moment()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_normalized()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_site_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_site_orbital_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_site_spd_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_site_t2g_eg_resolved_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_spd_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge"><code class="docutils literal notranslate"><span class="pre">CompleteDos.get_upper_band_edge()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization"><code class="docutils literal notranslate"><span class="pre">CompleteDos.spin_polarization</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS"><code class="docutils literal notranslate"><span class="pre">DOS</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.energies"><code class="docutils literal notranslate"><span class="pre">DOS.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.densities"><code class="docutils literal notranslate"><span class="pre">DOS.densities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.efermi"><code class="docutils literal notranslate"><span class="pre">DOS.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.XLABEL"><code class="docutils literal notranslate"><span class="pre">DOS.XLABEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.YLABEL"><code class="docutils literal notranslate"><span class="pre">DOS.YLABEL</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm"><code class="docutils literal notranslate"><span class="pre">DOS.get_cbm_vbm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.get_gap"><code class="docutils literal notranslate"><span class="pre">DOS.get_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap"><code class="docutils literal notranslate"><span class="pre">DOS.get_interpolated_gap()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos"><code class="docutils literal notranslate"><span class="pre">Dos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.energies"><code class="docutils literal notranslate"><span class="pre">Dos.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.densities"><code class="docutils literal notranslate"><span class="pre">Dos.densities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.efermi"><code class="docutils literal notranslate"><span class="pre">Dos.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.as_dict"><code class="docutils literal notranslate"><span class="pre">Dos.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.from_dict"><code class="docutils literal notranslate"><span class="pre">Dos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm"><code class="docutils literal notranslate"><span class="pre">Dos.get_cbm_vbm()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_densities"><code class="docutils literal notranslate"><span class="pre">Dos.get_densities()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_gap"><code class="docutils literal notranslate"><span class="pre">Dos.get_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap"><code class="docutils literal notranslate"><span class="pre">Dos.get_interpolated_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value"><code class="docutils literal notranslate"><span class="pre">Dos.get_interpolated_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities"><code class="docutils literal notranslate"><span class="pre">Dos.get_smeared_densities()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint"><code class="docutils literal notranslate"><span class="pre">DosFingerprint</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint.bin_width"><code class="docutils literal notranslate"><span class="pre">DosFingerprint.bin_width</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint.densities"><code class="docutils literal notranslate"><span class="pre">DosFingerprint.densities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint.energies"><code class="docutils literal notranslate"><span class="pre">DosFingerprint.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint.fp_type"><code class="docutils literal notranslate"><span class="pre">DosFingerprint.fp_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint.n_bins"><code class="docutils literal notranslate"><span class="pre">DosFingerprint.n_bins</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos"><code class="docutils literal notranslate"><span class="pre">FermiDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict"><code class="docutils literal notranslate"><span class="pre">FermiDos.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict"><code class="docutils literal notranslate"><span class="pre">FermiDos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping"><code class="docutils literal notranslate"><span class="pre">FermiDos.get_doping()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi"><code class="docutils literal notranslate"><span class="pre">FermiDos.get_fermi()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated"><code class="docutils literal notranslate"><span class="pre">FermiDos.get_fermi_interextrapolated()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos.get_element_spd_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos.get_site_orbital_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos.get_site_t2g_eg_resolved_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos"><code class="docutils literal notranslate"><span class="pre">LobsterCompleteDos.get_spd_dos()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.add_densities"><code class="docutils literal notranslate"><span class="pre">add_densities()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.dos.f0"><code class="docutils literal notranslate"><span class="pre">f0()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.electronic_structure.plotter">pymatgen.electronic_structure.plotter module</a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter"><code class="docutils literal notranslate"><span class="pre">BSDOSPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">BSDOSPlotter.get_plot()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter"><code class="docutils literal notranslate"><span class="pre">BSPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs"><code class="docutils literal notranslate"><span class="pre">BSPlotter.add_bs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data"><code class="docutils literal notranslate"><span class="pre">BSPlotter.bs_plot_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">BSPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks"><code class="docutils literal notranslate"><span class="pre">BSPlotter.get_ticks()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old"><code class="docutils literal notranslate"><span class="pre">BSPlotter.get_ticks_old()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin"><code class="docutils literal notranslate"><span class="pre">BSPlotter.plot_brillouin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare"><code class="docutils literal notranslate"><span class="pre">BSPlotter.plot_compare()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">BSPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter.show"><code class="docutils literal notranslate"><span class="pre">BSPlotter.show()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected"><code class="docutils literal notranslate"><span class="pre">BSPlotterProjected</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots"><code class="docutils literal notranslate"><span class="pre">BSPlotterProjected.get_elt_projected_plots()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color"><code class="docutils literal notranslate"><span class="pre">BSPlotterProjected.get_elt_projected_plots_color()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots"><code class="docutils literal notranslate"><span class="pre">BSPlotterProjected.get_projected_plots_dots()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb"><code class="docutils literal notranslate"><span class="pre">BSPlotterProjected.get_projected_plots_dots_patom_pmorb()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_carriers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_complexity_factor_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_conductivity_dop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_conductivity_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_conductivity_temp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_eff_mass_dop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_eff_mass_temp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_hall_carriers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_power_factor_dop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_power_factor_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_power_factor_temp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_seebeck_dop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_seebeck_eff_mass_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_seebeck_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_seebeck_temp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_zt_dop()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_zt_mu()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp"><code class="docutils literal notranslate"><span class="pre">BoltztrapPlotter.plot_zt_temp()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter"><code class="docutils literal notranslate"><span class="pre">CohpPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.add_cohp()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.add_cohp_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.get_cohp_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show"><code class="docutils literal notranslate"><span class="pre">CohpPlotter.show()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter"><code class="docutils literal notranslate"><span class="pre">DosPlotter</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos"><code class="docutils literal notranslate"><span class="pre">DosPlotter.add_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict"><code class="docutils literal notranslate"><span class="pre">DosPlotter.add_dos_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict"><code class="docutils literal notranslate"><span class="pre">DosPlotter.get_dos_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot"><code class="docutils literal notranslate"><span class="pre">DosPlotter.get_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot"><code class="docutils literal notranslate"><span class="pre">DosPlotter.save_plot()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.DosPlotter.show"><code class="docutils literal notranslate"><span class="pre">DosPlotter.show()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.fold_point"><code class="docutils literal notranslate"><span class="pre">fold_point()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone"><code class="docutils literal notranslate"><span class="pre">plot_brillouin_zone()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath"><code class="docutils literal notranslate"><span class="pre">plot_brillouin_zone_from_kpath()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid"><code class="docutils literal notranslate"><span class="pre">plot_ellipsoid()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface"><code class="docutils literal notranslate"><span class="pre">plot_fermi_surface()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_labels"><code class="docutils literal notranslate"><span class="pre">plot_labels()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors"><code class="docutils literal notranslate"><span class="pre">plot_lattice_vectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_path"><code class="docutils literal notranslate"><span class="pre">plot_path()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_points"><code class="docutils literal notranslate"><span class="pre">plot_points()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz"><code class="docutils literal notranslate"><span class="pre">plot_wigner_seitz()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.electronic_structure">
<span id="pymatgen-electronic-structure-package"></span><h1>pymatgen.electronic_structure package<a class="headerlink" href="#module-pymatgen.electronic_structure" title="Link to this heading"></a></h1>
<p>This package contains electronic structure related tools and analyses.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.electronic_structure.bandstructure">
<span id="pymatgen-electronic-structure-bandstructure-module"></span><h2>pymatgen.electronic_structure.bandstructure module<a class="headerlink" href="#module-pymatgen.electronic_structure.bandstructure" title="Link to this heading"></a></h2>
<p>This module provides classes to define things related to band structures.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</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">eigenvals</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></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">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#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="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>, <em class="sig-param"><span class="n"><span class="pre">projections</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L154-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<dl class="simple">
<dt>Generic band structure data, defined by a list of Kpoints</dt><dd><p>and corresponding energies for each of them.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.kpoints">
<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints" title="Link to this definition"></a></dt>
<dd><p>Kpoints in the band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[<a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint">Kpoint</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec">
<span class="sig-name descname"><span class="pre">lattice_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Link to this definition"></a></dt>
<dd><p>The reciprocal lattice of the band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice">Lattice</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether the band structure is spin-polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.bands">
<span class="sig-name descname"><span class="pre">bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Link to this definition"></a></dt>
<dd><p>The energy eigenvalues. Note that the use of an
array is necessary for computational and memory efficiency due to the large
amount of numerical data. The indices of the array are (band_index, kpoint_index).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands">
<span class="sig-name descname"><span class="pre">nb_bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Link to this definition"></a></dt>
<dd><p>The number of bands in the band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Link to this definition"></a></dt>
<dd><p>The structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.projections">
<span class="sig-name descname"><span class="pre">projections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Link to this definition"></a></dt>
<dd><p>The projections. Note that the use of an
array is necessary for computational and memory efficiency due to the large
amount of numerical data. The indices of the array are (band_index, kpoint_index,
orbital_index, ion_index).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</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>kpoints</strong> (<em>NDArray</em>) – Kpoint as NumPy array, in frac_coords of the
given lattice by default.</p></li>
<li><p><strong>eigenvals</strong> (<em>dict</em>) – Energies for spin up and spin down as
{Spin.up:[][], Spin.down:[][]}, the first index of the array
[][] refers to the band and the second to the index of the kpoint.
The kpoints are ordered according to the kpoints array.
If the band structure is not spin polarized, we
only store one data set under Spin.up.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – The reciprocal lattice. Pymatgen uses the physics
convention of reciprocal lattice vectors with a 2*pi coefficient.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
<li><p><strong>labels_dict</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><em>Kpoint</em></a><em>]</em>) – Dict mapping label to Kpoint.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The crystal structure
associated with the band structure. This is needed if we
provide projections to the band structure.</p></li>
<li><p><strong>projections</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Orbital projections. The
indices of the array are (band_index, kpoint_index, orbital_index,
ion_index). If the band structure is not spin polarized, we only
store one data set under Spin.up.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L566-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of BandStructure.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L610-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create from a dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> – A dict with all data for a BandStructure.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BandStructure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L660-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_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>) – A dict with all data for a BandStructure object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BandStructure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap">
<span class="sig-name descname"><span class="pre">get_band_gap</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L441-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Link to this definition"></a></dt>
<dd><p>Get band gap.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>“energy” (float): Band gap energy.
“direct” (bool): Whether the gap is direct.
“transition” (str): Kpoint labels of the transition (e.g., “\Gamma-X”).</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict with keys “energy”, “direct”, “transition”</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm">
<span class="sig-name descname"><span class="pre">get_cbm</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L375-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Link to this definition"></a></dt>
<dd><p>Get data about the conduction band minimum (CBM).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><ul class="simple">
<li><p>“band_index” (dict): A dict with spin keys pointing to a list of the</p></li>
</ul>
<p>indices of the band containing the CBM (please note that you
can have several bands sharing the CBM) {Spin.up:[], Spin.down:[]}.
- “kpoint_index”: The list of indices in self.kpoints for the
kpoint CBM. Please note that there can be several
kpoint_indices relating to the same kpoint (e.g., Gamma can
occur at different spots in the band structure line plot).
- “kpoint” (Kpoint): The kpoint.
- “energy” (float): The energy of the CBM.
- “projections”: The projections along sites and orbitals of the
CBM if any projection data is available (else it is an empty
dictionary). The format is similar to the projections field in
BandStructure: {spin:{‘Orbital’: [proj]}} where the array
[proj] is ordered according to the sites in structure.</p>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict with keys “band_index”, “kpoint_index”, “kpoint”, “energy”</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap">
<span class="sig-name descname"><span class="pre">get_direct_band_gap</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">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L504-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Link to this definition"></a></dt>
<dd><p>Get the direct band gap.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The direct band gap value.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict">
<span class="sig-name descname"><span class="pre">get_direct_band_gap_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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </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">Any</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L475-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Link to this definition"></a></dt>
<dd><p>Get information about the direct band gap.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The band gaps indexed by spin</dt><dd><p>along with their band indices and kpoint index.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, dict[str, Any]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy">
<span class="sig-name descname"><span class="pre">get_kpoint_degeneracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</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">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">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">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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L547-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Link to this definition"></a></dt>
<dd><p>Get degeneracy of a given kpoint based on structure symmetry.</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>kpoint</strong> (<em>1x3 NDArray</em>) – Coordinate of the k-point.</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Whether kpoint is in Cartesian or fractional coordinates.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance below which coordinates are considered equal.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Degeneracy, or None if structure is not available.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements">
<span class="sig-name descname"><span class="pre">get_projection_on_elements</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L239-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Link to this definition"></a></dt>
<dd><p>Get projections on elements.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>Dict in {Spin.up:[][{Element: [values]}],</dt><dd><p>Spin.down: [][{Element: [values]}]} format.
If there is no projections in the band structure, return {}.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals">
<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</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">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L260-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
<dd><p>Get projections on elements and specific orbitals.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el_orb_spec</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>list</em><em>[</em><em>str</em><em>]</em><em>]</em>) – Elements and orbitals to project onto.
Format is {Element: [orbitals]}, e.g. {“Cu”: [“d”, “s”]}.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Projections on elements in the</dt><dd><p>{Spin.up: [][{Element: {orb: values}}],
Spin.down: [][{Element: {orb: values}}]} format.
If there is no projections in the band structure, return {}.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints">
<span class="sig-name descname"><span class="pre">get_sym_eq_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</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">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">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">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L516-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Link to this definition"></a></dt>
<dd><p>Get unique symmetrically equivalent Kpoints.</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>kpoint</strong> (<em>1x3 array</em>) – Coordinate of the Kpoint.</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – Whether kpoint is in Cartesian or fractional coordinates.</p></li>
<li><p><strong>tol</strong> (<em>float</em>) – Tolerance below which coordinates are considered equal.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>None if structure is not available.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>(1x3 NDArray) | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm">
<span class="sig-name descname"><span class="pre">get_vbm</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L308-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Link to this definition"></a></dt>
<dd><p>Get data about the valence band maximum (VBM).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><ul class="simple">
<li><p>“band_index” (dict): A dict with spin keys pointing to a list of the</p></li>
</ul>
<p>indices of the band containing the VBM (please note that you
can have several bands sharing the VBM) {Spin.up:[],
Spin.down:[]}.
- “kpoint_index”: The list of indices in self.kpoints for the
kpoint VBM. Please note that there can be several
kpoint_indices relating to the same kpoint (e.g., Gamma can
occur at different spots in the band structure line plot).
- “kpoint” (Kpoint): The kpoint.
- “energy” (float): The energy of the VBM.
- “projections”: The projections along sites and orbitals of the
VBM if any projection data is available (else it is an empty
dictionary). The format is similar to the projections field in
BandStructure: {spin:{‘Orbital’: [proj]}} where the array
[proj] is ordered according to the sites in structure.</p>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict with keys “band_index”, “kpoint_index”, “kpoint”, “energy”</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_metal">
<span class="sig-name descname"><span class="pre">is_metal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi_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">0.0001</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L295-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Link to this definition"></a></dt>
<dd><p>Check if the band structure indicates a metal,
by looking at if the fermi level crosses a band.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>True if is metal.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>bool</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</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">eigenvals</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></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">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#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">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>, <em class="sig-param"><span class="n"><span class="pre">projections</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L704-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Store 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>kpoints</strong> (<em>NDArray</em>) – Array of kpoint, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>list</em><em>]</em>) – Energies for spin up and spin down
{Spin.up:[][],Spin.down:[][]}, the first index of the array
[][] refers to the band and the second to the index of the
kpoint. The kpoints are ordered according to the order of the
kpoints array. If the band structure is not spin polarized, we
only store one data set under Spin.up.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – The reciprocal lattice. Pymatgen uses the physics
convention of reciprocal lattice vectors with a 2*pi coefficient.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
<li><p><strong>labels_dict</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><em>Kpoint</em></a><em>]</em>) – Dict mapping label to Kpoint.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The crystal structure associated with the
band structure. This is needed if we provide projections to
the band structure.</p></li>
<li><p><strong>projections</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Orbital projections as {spin: array}.
The indices of the array are [band_index, kpoint_index, orbital_index,
ion_index].If the band structure is not spin polarized, we only
store one data set under Spin.up.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor">
<span class="sig-name descname"><span class="pre">apply_scissor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_band_gap</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L841-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Link to this definition"></a></dt>
<dd><p>Apply a scissor operator (shift of the CBM) to fit the given band gap.
If it’s a metal, we look for the band crossing the Fermi level
and shift this one up. This will not work all the time for metals!</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>new_band_gap</strong> (<em>float</em>) – The band gap the scissor band structure need to have.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>With the applied scissor shift.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine">BandStructureSymmLine</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L896-L900"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.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">Any</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L816-L839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Get what branch(es) is the kpoint. It takes into account the</dt><dd><p>fact that one kpoint (e.g., Gamma) can be in several branches.</p>
</dd>
</dl>
<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 kpoint index.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A list of dicts [{“name”, “start_index”, “end_index”, “index”}]</dt><dd><p>indicating all branches in which the k_point is.</p>
</dd>
</dl>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints">
<span class="sig-name descname"><span class="pre">get_equivalent_kpoints</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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L792-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Link to this definition"></a></dt>
<dd><p>Get kpoint indices equivalent (having the same 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 kpoint 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>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</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">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">to_unit_cell</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">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">label</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">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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L35-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" 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>A kpoint defined with a lattice and frac or Cartesian coordinates,
similar to the Site object in pymatgen.core.structure.</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>coords</strong> (<em>NDArray</em>) – Coordinate of the Kpoint.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – The reciprocal lattice of the kpoint.</p></li>
<li><p><strong>to_unit_cell</strong> (<em>bool</em>) – Translate fractional coordinate to the basic unit
cell, i.e., all fractional coordinates satisfy 0 <= a < 1.
Defaults to False.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether the coordinates given are
in Cartesian (True) or fractional coordinates (by default fractional).</p></li>
<li><p><strong>label</strong> (<em>str</em>) – The label of the Kpoint if any (None by default).</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.a">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</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/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Link to this definition"></a></dt>
<dd><p>Fractional a coordinate of the kpoint.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of the kpoint.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.b">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</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/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Link to this definition"></a></dt>
<dd><p>Fractional b coordinate of the kpoint.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.c">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</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/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Link to this definition"></a></dt>
<dd><p>Fractional c coordinate of the kpoint.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Link to this definition"></a></dt>
<dd><p>The Cartesian coordinates of the kpoint as a NumPy array.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Link to this definition"></a></dt>
<dd><p>The fractional coordinates of the kpoint as a NumPy array.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L135-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict" title="Link to this definition"></a></dt>
<dd><p>Create from a dict.</p>
<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>) – A dict with all data for a kpoint object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Kpoint</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.label">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><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">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Link to this definition"></a></dt>
<dd><p>The label associated with the kpoint.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.lattice">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Link to this definition"></a></dt>
<dd><p>The lattice associated with the kpoint, as a Lattice object.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</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">eigenvals</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></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">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#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">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>, <em class="sig-param"><span class="n"><span class="pre">projections</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L903-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructureSymmLine</span></code></a></p>
<p>LOBSTER subclass of BandStructure with customized functions.</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>kpoints</strong> (<em>NDArray</em>) – Array of kpoint, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>list</em><em>]</em>) – Energies for spin up and spin down
{Spin.up:[][],Spin.down:[][]}, the first index of the array
[][] refers to the band and the second to the index of the
kpoint. The kpoints are ordered according to the order of the
kpoints array. If the band structure is not spin polarized, we
only store one data set under Spin.up.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – The reciprocal lattice. Pymatgen uses the physics
convention of reciprocal lattice vectors with a 2*pi coefficient.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
<li><p><strong>labels_dict</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><em>Kpoint</em></a><em>]</em>) – Dict mapping label to Kpoint.</p></li>
<li><p><strong>coords_are_cartesian</strong> (<em>bool</em>) – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The crystal structure associated with the
band structure. This is needed if we provide projections to
the band structure.</p></li>
<li><p><strong>projections</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Orbital projections as {spin: array}.
The indices of the array are [band_index, kpoint_index, orbital_index,
ion_index].If the band structure is not spin polarized, we only
store one data set under Spin.up.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.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/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L906-L947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L949-L987"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.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>) – All data for a LobsterBandStructureSymmLine object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A LobsterBandStructureSymmLine object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L989-L1023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_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>) – All data for a LobsterBandStructureSymmLine object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A LobsterBandStructureSymmLine object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements">
<span class="sig-name descname"><span class="pre">get_projection_on_elements</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L1025-L1042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Link to this definition"></a></dt>
<dd><p>Get projections on elements. It sums over all available orbitals
for each element.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>dict in the {Spin.up:[][{Element:values}],</dt><dd><p>Spin.down:[][{Element:values}]} format.
If there is no projections in the band structure, return {}.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, list]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals">
<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</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"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L1044-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
<dd><p>Get projections on elements and specific orbitals.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el_orb_spec</strong> (<em>dict</em>) – Elements and Orbitals for which we want
to project on. It is given as {Element: [orbitals]},
e.g. {“Si”: [“3s”, “3p”]} or {“Si”: [“3s”, “3p_x”, “3p_y”, “3p_z’]}
depending on input files.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary of projections on elements in the
{Spin.up:[][{Element:{orb:values}}],
Spin.down:[][{Element:{orb:values}}]} format
if there is no projections in the band structure returns an empty
dict.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure">
<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</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"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/bandstructure.py#L1096-L1156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Link to this definition"></a></dt>
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</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"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></span></dt>
<dd><p>Merge multiple BandStructure(SymmLine) objects to a single one.</p>
<p>This is typically useful when you split non self-consistent band
structure runs to several independent jobs and want to merge the results.</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>list_bs</strong> (<em>list</em>) – BandStructure or BandStructureSymmLine objects.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – The Fermi level of the reconstructed band structure.
If None, an average of all the Fermi levels in each
object in the list_bs is used.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A BandStructure or BandStructureSymmLine object (depending on
the type of the objects in list_bs).</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.electronic_structure.boltztrap">
<span id="pymatgen-electronic-structure-boltztrap-module"></span><h2>pymatgen.electronic_structure.boltztrap module<a class="headerlink" href="#module-pymatgen.electronic_structure.boltztrap" title="Link to this heading"></a></h2>
<p>This module provides classes to run and analyze BoltzTraP on pymatgen band
structure objects. BoltzTraP is a software developed by Georg Madsen to
interpolate band structures and compute materials properties from this
band structure using Boltzmann semi-classical transport theory.</p>
<p><a class="reference external" href="https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap">https://www.tuwien.at/en/tch/tc/theoretical-materials-chemistry/boltztrap</a></p>
<p>You need version 1.2.3 or higher</p>
<p class="rubric">References</p>
<p>Madsen, G. K. H., and Singh, D. J. (2006).
BoltzTraP. A code for calculating band-structure dependent quantities.
Computer Physics Communications, 175, 67-71</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L711-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Store all the data from a boltztrap run.</p>
<p>Constructor taking directly all the data generated by BoltzTraP. You
won’t probably use it directly but instead use the from_files and
from_dict methods.</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>gap</strong> – The gap after interpolation in eV</p></li>
<li><p><strong>mu_steps</strong> – The steps of electron chemical potential (or Fermi
level) in eV.</p></li>
<li><p><strong>cond</strong> – The electronic conductivity tensor divided by a constant
relaxation time (sigma/tau) at different temperature and
fermi levels.
The format is {temperature: [array of 3x3 tensors at each
Fermi level in mu_steps]}. The units are 1/(Ohm*m*s).</p></li>
<li><p><strong>seebeck</strong> – The Seebeck tensor at different temperatures and fermi
levels. The format is {temperature: [array of 3x3 tensors at
each Fermi level in mu_steps]}. The units are V/K</p></li>
<li><p><strong>kappa</strong> – The electronic thermal conductivity tensor divided by a
constant relaxation time (kappa/tau) at different temperature
and fermi levels. The format is {temperature: [array of 3x3
tensors at each Fermi level in mu_steps]}
The units are W/(m*K*s)</p></li>
<li><p><strong>hall</strong> – The hall tensor at different temperature and fermi levels
The format is {temperature: [array of 27 coefficients list at
each Fermi level in mu_steps]}
The units are m^3/C</p></li>
<li><p><strong>doping</strong> – The different doping levels that have been given to
BoltzTraP. The format is {‘p’:[],’n’:[]} with an array of
doping levels. The units are cm^-3</p></li>
<li><p><strong>mu_doping</strong> – Gives the electron chemical potential (or Fermi level)
for a given set of doping.
Format is {‘p’:{temperature: [fermi levels],’n’:{temperature:
[fermi levels]}}
the Fermi level array is ordered according to the doping
levels in doping units for doping are in cm^-3 and for Fermi
level in eV</p></li>
<li><p><strong>seebeck_doping</strong> – The Seebeck tensor at different temperatures and
doping levels. The format is {‘p’: {temperature: [Seebeck
tensors]}, ‘n’:{temperature: [Seebeck tensors]}}
The [Seebeck tensors] array is ordered according to the
doping levels in doping units for doping are in cm^-3 and for
Seebeck in V/K</p></li>
<li><p><strong>cond_doping</strong> – The electronic conductivity tensor divided by a
constant relaxation time (sigma/tau) at different
temperatures and doping levels
The format is {‘p’:{temperature: [conductivity tensors]},
‘n’:{temperature: [conductivity tensors]}}
The [conductivity tensors] array is ordered according to the
doping levels in doping units for doping are in cm^-3 and for
conductivity in 1/(Ohm*m*s)</p></li>
<li><p><strong>kappa_doping</strong> – The thermal conductivity tensor divided by a constant
relaxation time (kappa/tau) at different temperatures and
doping levels.
The format is {‘p’:{temperature: [thermal conductivity
tensors]},’n’:{temperature: [thermal conductivity tensors]}}
The [thermal conductivity tensors] array is ordered according
to the doping levels in doping units for doping are in cm^-3
and for thermal conductivity in W/(m*K*s)</p></li>
<li><p><strong>hall_doping</strong> – The Hall tensor at different temperatures and doping
levels.
The format is {‘p’:{temperature: [Hall tensors]},
‘n’:{temperature: [Hall tensors]}}
The [Hall tensors] array is ordered according to the doping
levels in doping and each Hall tensor is represented by a 27
coefficients list.
The units are m^3/C</p></li>
<li><p><strong>intrans</strong> – a dictionary of inputs e.g. {“scissor”: 0.0}</p></li>
<li><p><strong>carrier_conc</strong> – The concentration of carriers in electron (or hole)
per unit cell</p></li>
<li><p><strong>dos</strong> – The dos computed by BoltzTraP given as a pymatgen Dos object</p></li>
<li><p><strong>dos_partial</strong> – Data for the partial DOS projected on sites and
orbitals</p></li>
<li><p><strong>vol</strong> – Volume of the unit cell in angstrom cube (A^3)</p></li>
<li><p><strong>warning</strong> – string if BoltzTraP outputted a warning, else None</p></li>
<li><p><strong>bz_bands</strong> – Data for interpolated bands on a k-point line
(run_type=BANDS)</p></li>
<li><p><strong>bz_kpoints</strong> – k-point in reciprocal coordinates for interpolated
bands (run_type=BANDS)</p></li>
<li><p><strong>fermi_surface_data</strong> – energy values in a 3D grid imported from the
output .cube file.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1995-L2017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.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.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L894-L959"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
<dd><p>Compare sbs_bz BandStructureSymmLine calculated with boltztrap with
the sbs_ref BandStructureSymmLine as reference (from MP for
instance), computing correlation and energy difference for eight bands
around the gap (semiconductors) or Fermi level (metals).
warn_thr is a threshold to get a warning in the accuracy of Boltztap
interpolated bands.</p>
<p>Return a dictionary with these keys:
- “N”: the index of the band compared; inside each there are:</p>
<blockquote>
<div><ul class="simple">
<li><p>“Corr”: correlation coefficient for the 8 compared bands</p></li>
<li><p>“Dist”: energy distance for the 8 compared bands</p></li>
<li><p>“branch_name”: energy distance for that branch</p></li>
</ul>
</div></blockquote>
<ul class="simple">
<li><p>“avg_corr”: average of correlation coefficient over the 8 bands</p></li>
<li><p>“avg_dist”: average of energy distance over the 8 bands</p></li>
<li><p>“nb_list”: list of indexes of the 8 compared bands</p></li>
<li><p>“acc_thr”: list of two float corresponding to the two warning thresholds in input</p></li>
<li><dl class="simple">
<dt>“acc_err”: list of two bools:</dt><dd><p>True if the avg_corr > warn_thr[0], and
True if the avg_dist > warn_thr[1]</p>
</dd>
</dl>
</li>
</ul>
<p>See also compare_sym_bands function doc.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.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">data</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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2019-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.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>data</strong> – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BoltztrapAnalyzer</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</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="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></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">1</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1949-L1993"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
<dd><p>Get a BoltztrapAnalyzer object from a set of files.</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>path_dir</strong> – directory where the boltztrap files are</p></li>
<li><p><strong>dos_spin</strong> – in DOS mode, set to 1 for spin up and -1 for spin down</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>BoltztrapAnalyzer</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass">
<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1226-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
<dd><p>Get the average effective mass tensor. We call it average because
it takes into account all the bands
and regions in the Brillouin zone. This is different than the standard
textbook effective mass which relates
often to only one (parabolic) band.
The average effective mass tensor is defined as the integrated
average of the second derivative of E(k)
This effective mass tensor takes into account:
-non-parabolicity
-multiple extrema
-multiple bands.</p>
<p>For more information about it. See:</p>
<p>Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G., & Gonze,
X. (2014).
How Does Chemistry Influence Electron Effective Mass in Oxides?
A High-Throughput Computational Analysis. Chemistry of Materials,
26(19), 5447-5458. doi:10.1021/cm404079a</p>
<p>or</p>
<p>Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze,
X. (2013).
Identification and design principles of low hole effective mass
p-type transparent conducting oxides.
Nature Communications, 4, 2292. doi:10.1038/ncomms3292</p>
<p>Depending on the value of output, we have either the full 3x3
effective mass tensor,
its 3 eigenvalues or an average</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>output</strong> (<em>str</em>) – ‘eigs’ for eigenvalues, ‘tensor’ for the full</p></li>
<li><p><strong>average</strong> (<em>tensor and 'average' for an</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>{temp:[]},’n’:{temp:[]}}
with an array of effective mass tensor, eigenvalues of average
value (depending on output) for each temperature and for each
doping level.
The ‘p’ links to hole effective mass tensor and ‘n’ to electron
effective mass tensor.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True,a dictionary {‘p’</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration">
<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1647-L1655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
<dd><p>Get the carrier concentration (in cm^-3).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>[]} with an array of carrier concentration
(in cm^-3) at each temperature
The array relates to each step of electron chemical potential</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos">
<span class="sig-name descname"><span class="pre">get_complete_dos</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">analyzer_for_second_spin</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1581-L1635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
<dd><p>Get a CompleteDos object with the DOS from the interpolated projected band structure.</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>structure</strong> – necessary to identify sites for projection</p></li>
<li><p><strong>analyzer_for_second_spin</strong> – must be specified to have a CompleteDos with both Spin components</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>from the interpolated projected band structure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos">CompleteDos</a></p>
</dd>
</dl>
<p>Example of use in case of spin polarized case:</p>
<blockquote>
<div><p>BoltztrapRunner(bs=bs,nelec=10,run_type=”DOS”,spin=1).run(path_dir=’dos_up/’)
an_up=BoltztrapAnalyzer.from_files(“dos_up/boltztrap/”, dos_spin=1)</p>
<p>BoltztrapRunner(bs=bs,nelec=10,run_type=”DOS”,spin=-1).run(path_dir=’dos_dw/’)
an_dw=BoltztrapAnalyzer.from_files(“dos_dw/boltztrap/”, dos_spin=-1)</p>
<p>cdos=an_up.get_complete_dos(bs.structure,an_dw)</p>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor">
<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1362-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
<dd><p>Fermi surface complexity factor respect to calculated as explained in Ref.
Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
from ab initio band structure calculations.
npj Computational Materials 3, 8 (2017).</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>output</strong> – ‘average’ returns the complexity factor calculated using the average
of the three diagonal components of the seebeck and conductivity tensors.
‘tensor’ returns the complexity factor respect to the three
diagonal components of seebeck and conductivity tensors.</p></li>
<li><p><strong>doping_levels</strong> – False means that the complexity factor is calculated
for every value of the chemical potential
True means that the complexity factor is calculated
for every value of the doping levels for both n and p types</p></li>
<li><p><strong>temp</strong> – temperature of calculated seebeck and conductivity.</p></li>
<li><p><strong>Lambda</strong> – fitting parameter used to model the scattering (0.5 means constant
relaxation time).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a list of values for the complexity factor w.r.t the chemical potential,
if doping_levels is set at False;
a dict with n an p keys that contain a list of values for the complexity factor
w.r.t the doping levels, if doping_levels is set at True;
if ‘tensor’ is selected, each element of the lists is a list containing
the three components of the complexity factor.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity">
<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L992-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
<dd><p>Get the conductivity (1/Ohm*m) in either a full 3x3 tensor
form, as 3 eigenvalues, or as the average value
(trace/3.0) If doping_levels=True, the results are given at
different p and n doping
levels (given by self.doping), otherwise it is given as a series
of electron chemical potential values.</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>output</strong> (<em>str</em>) – the type of output. ‘tensor’ give the full</p></li>
<li><p><strong>tensor</strong> (<em>3x3</em>)</p></li>
<li><p><strong>and</strong> (<em>'eigs' its 3 eigenvalues</em>)</p></li>
<li><p><strong>eigenvalues</strong> (<em>'average' the average</em><em> of </em><em>the three</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – constant relaxation time in secs</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>{‘p’:[],’n’:[]}}.
The ‘p’ links to conductivity
at p-type doping and ‘n’ to the conductivity at n-type
doping. Otherwise,
returns a {temp:[]} dictionary. The result contains either
the sorted three eigenvalues of the symmetric
conductivity tensor (format=’eigs’) or a full tensor (3x3
array) (output=’tensor’) or as an average
(output=’average’).
The result includes a given constant relaxation time</p>
<p>units are 1/Ohm*m</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True, a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme">
<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</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">'seebeck'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'power</span> <span class="pre">factor'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conductivity'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'kappa'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'zt'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</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">min_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">max_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">min_doping</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">max_doping</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">isotropy_tolerance</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>, <em class="sig-param"><span class="n"><span class="pre">use_average</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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'p'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'n'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'best'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </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">Any</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1427-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
<dd><p>Use eigenvalues over a range of carriers, temperatures, and doping levels, to estimate the “best”
value that can be achieved for the given target_property. Note that
this method searches the doping dict only, not the full mu dict.</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>target_prop</strong> (<em>"seebeck"</em><em>, </em><em>"power factor"</em><em>, </em><em>"conductivity"</em><em>, </em><em>"kappa"</em><em>, </em><em>"zt"</em>) – target property.</p></li>
<li><p><strong>maximize</strong> (<em>bool</em>) – True to maximize, False to minimize (e.g. kappa)</p></li>
<li><p><strong>min_temp</strong> (<em>float</em>) – minimum temperature allowed</p></li>
<li><p><strong>max_temp</strong> (<em>float</em>) – maximum temperature allowed</p></li>
<li><p><strong>min_doping</strong> (<em>float</em>) – minimum doping allowed (e.g., 1E18)</p></li>
<li><p><strong>max_doping</strong> (<em>float</em>) – maximum doping allowed (e.g., 1E20)</p></li>
<li><p><strong>isotropy_tolerance</strong> (<em>float</em>) – tolerance for isotropic (0.05 = 5%)</p></li>
<li><p><strong>use_average</strong> (<em>bool</em>) – True for average of eigenval, False for max eigenval.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>{“p”, “n”, “best”}.
Each key maps to a sub-dictionary with the following keys:</p>
<blockquote>
<div><p>{“value”, “temperature”, “doping”, “isotropic”, “carrier_type”}.</p>
</div></blockquote>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary with the following keys</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration">
<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1657-L1675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
<dd><p>Get the Hall carrier concentration (in cm^-3). This is the trace of
the Hall tensor (see BoltzTraP source code) Hall carrier concentration
are not always exactly the same than carrier concentration.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>[]} with an array of Hall carrier concentration
(in cm^-3) at each temperature The array relates to each step of
electron chemical potential</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds">
<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1637-L1645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" 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>temp</strong> – Temperature.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The chemical potential bounds at that temperature.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor">
<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1027-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
<dd><p>Get the power factor (Seebeck^2 * conductivity) in units
microW/(m*K^2) in either a full 3x3 tensor form,
as 3 eigenvalues, or as the average value (trace/3.0) If
doping_levels=True, the results are given at
different p and n doping levels (given by self.doping), otherwise it
is given as a series of
electron chemical potential values.</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>output</strong> (<em>str</em>) – the type of output. ‘tensor’ give the full 3x3</p></li>
<li><p><strong>tensor</strong></p></li>
<li><p><strong>and</strong> (<em>'eigs' its 3 eigenvalues</em>)</p></li>
<li><p><strong>eigenvalues</strong> (<em>'average' the average</em><em> of </em><em>the three</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – constant relaxation time in secs</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>{‘p’:[],’n’:[]}}. The
‘p’ links to power factor
at p-type doping and ‘n’ to the conductivity at n-type doping.
Otherwise,
returns a {temp:[]} dictionary. The result contains either the
sorted three eigenvalues of the symmetric
power factor tensor (format=’eigs’) or a full tensor (3x3 array) (
output=’tensor’) or as an average
(output=’average’).
The result includes a given constant relaxation time</p>
<p>units are microW/(m K^2)</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True, a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck">
<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L961-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
<dd><p>Get the seebeck coefficient (microV/K) in either a
full 3x3 tensor form, as 3 eigenvalues, or as the average value
(trace/3.0) If doping_levels=True, the results are given at
different p and n doping
levels (given by self.doping), otherwise it is given as a series
of electron chemical potential values.</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>output</strong> (<em>str</em>) – the type of output. ‘tensor’ give the full</p></li>
<li><p><strong>tensor</strong> (<em>3x3</em>)</p></li>
<li><p><strong>and</strong> (<em>'eigs' its 3 eigenvalues</em>)</p></li>
<li><p><strong>eigenvalues</strong> (<em>'average' the average</em><em> of </em><em>the three</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>{‘p’:[],’n’:[]}}.
The ‘p’ links to Seebeck at p-type doping
and ‘n’ to the Seebeck at n-type doping. Otherwise, returns a
{temp:[]} dictionary
The result contains either the sorted three eigenvalues of
the symmetric
Seebeck tensor (output=’eigs’) or a full tensor (3x3 array) (
output=’tensor’) or as an average
(output=’average’).</p>
<p>units are microV/K</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True, a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass">
<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1304-L1360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
<dd><p>Seebeck effective mass calculated as explained in Ref.
Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
from ab initio band structure calculations.
npj Computational Materials 3, 8 (2017).</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>output</strong> – ‘average’ returns the seebeck effective mass calculated using
the average of the three diagonal components of the seebeck tensor.
‘tensor’ returns the seebeck effective mass respect to the three
diagonal components of the seebeck tensor.</p></li>
<li><p><strong>doping_levels</strong> – False means that the seebeck effective mass is calculated
for every value of the chemical potential
True means that the seebeck effective mass is calculated
for every value of the doping levels for both n and p types</p></li>
<li><p><strong>temp</strong> – temperature of calculated seebeck.</p></li>
<li><p><strong>Lambda</strong> – fitting parameter used to model the scattering (0.5 means constant
relaxation time).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a list of values for the seebeck effective mass w.r.t the chemical potential,
if doping_levels is set at False;
a dict with n an p keys that contain a list of values for the seebeck effective
mass w.r.t the doping levels, if doping_levels is set at True;
if ‘tensor’ is selected, each element of the lists is a list containing
the three components of the seebeck effective mass.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands">
<span class="sig-name descname"><span class="pre">get_symm_bands</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">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></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="o"><span class="pre">=</span></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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L840-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
<dd><p>Useful to read bands from BoltzTraP output and get a BandStructureSymmLine object
comparable with that one from a DFT calculation (if the same kpt_line is
provided). Default kpt_line and labels_dict is the standard path of high symmetry
k-point for the specified structure. They could be extracted from the
BandStructureSymmLine object that you want to compare with. efermi variable must
be specified to create the BandStructureSymmLine object (usually it comes from DFT
or BoltzTraP calc).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity">
<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1089-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
<dd><p>Get the electronic part of the thermal conductivity in either a
full 3x3 tensor form,
as 3 eigenvalues, or as the average value (trace/3.0) If
doping_levels=True, the results are given at
different p and n doping levels (given by self.doping), otherwise it
is given as a series of
electron chemical potential values.</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>output</strong> (<em>str</em>) – the type of output. ‘tensor’ give the full 3x3</p></li>
<li><p><strong>tensor</strong></p></li>
<li><p><strong>and</strong> (<em>'eigs' its 3 eigenvalues</em>)</p></li>
<li><p><strong>eigenvalues</strong> (<em>'average' the average</em><em> of </em><em>the three</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
<li><p><strong>k_el</strong> (<em>bool</em>) – True for k_0-PF*T, False for k_0</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – constant relaxation time in secs</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>{‘p’:[],’n’:[]}}. The
‘p’ links to thermal conductivity
at p-type doping and ‘n’ to the thermal conductivity at n-type
doping. Otherwise,
returns a {temp:[]} dictionary. The result contains either the
sorted three eigenvalues of the symmetric
conductivity tensor (format=’eigs’) or a full tensor (3x3 array) (
output=’tensor’) or as an average
(output=’average’).
The result includes a given constant relaxation time</p>
<p>units are W/mK</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True, a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt">
<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1154-L1224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
<dd><p>Get the ZT coefficient (S^2*cond*T/thermal cond) in either a full
3x3 tensor form,
as 3 eigenvalues, or as the average value (trace/3.0) If
doping_levels=True, the results are given at
different p and n doping levels (given by self.doping), otherwise it
is given as a series of
electron chemical potential values. We assume a constant relaxation
time and a constant
lattice thermal conductivity.</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>output</strong> (<em>str</em>) – the type of output. ‘tensor’ give the full 3x3</p></li>
<li><p><strong>tensor</strong></p></li>
<li><p><strong>and</strong> (<em>'eigs' its 3 eigenvalues</em>)</p></li>
<li><p><strong>eigenvalues</strong> (<em>'average' the average</em><em> of </em><em>the three</em>)</p></li>
<li><p><strong>doping_levels</strong> (<em>bool</em>) – True for the results to be given at</p></li>
<li><p><strong>levels</strong> (<em>different doping</em>)</p></li>
<li><p><strong>results</strong> (<em>False for</em>)</p></li>
<li><p><strong>potentials</strong> (<em>at different electron chemical</em>)</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – constant relaxation time in secs</p></li>
<li><p><strong>k_l</strong> (<em>float</em>) – lattice thermal cond in W/(m*K)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>{‘p’:[],’n’:[]}}. The
‘p’ links to ZT
at p-type doping and ‘n’ to the ZT at n-type doping. Otherwise,
returns a {temp:[]} dictionary. The result contains either the
sorted three eigenvalues of the symmetric
ZT tensor (format=’eigs’) or a full tensor (3x3 array) (
output=’tensor’) or as an average
(output=’average’).
The result includes a given constant relaxation time and lattice
thermal conductivity</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If doping_levels=True, a dictionary {temp</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1816-L1947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
<dd><p>Parse the conductivity and Hall tensors.</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>path_dir</strong> – Path containing .condtens / .halltens files</p></li>
<li><p><strong>doping_levels</strong> – ([float]) - doping lvls, parse outtrans to get this.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>mu_steps, cond, seebeck, kappa, hall, pn_doping_levels,
mu_doping, seebeck_doping, cond_doping, kappa_doping,
hall_doping, carrier_conc</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1780-L1798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
<dd><p>Parse boltztrap.intrans mainly to extract the value of scissor applied
to the bands or some other inputs.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path_dir</strong> – (str) dir containing the boltztrap.intrans file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>various inputs that had been used in the BoltzTraP run.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1677-L1703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
<dd><p>Parse .outputtrans file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path_dir</strong> – dir containing boltztrap.outputtrans</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple - (run_type, warning, efermi, gap, doping_levels)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1800-L1814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
<dd><p>Parse boltztrap.struct file (only the volume).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path_dir</strong> – (str) dir containing the boltztrap.struct file</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>volume of the structure in Angstrom^3</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.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L1705-L1778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
<dd><p>Parse .transdos (total DOS) and .transdos_x_y (partial DOS) files.</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>path_dir</strong> – (str) dir containing DOS files</p></li>
<li><p><strong>efermi</strong> – (float) Fermi energy</p></li>
<li><p><strong>dos_spin</strong> – (int) -1 for spin down, +1 for spin up</p></li>
<li><p><strong>trim_dos</strong> – (bool) whether to post-process / trim DOS.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>tuple - (DOS, dict of partial DOS)</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L705-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Exception class for boltztrap.
Raised when the boltztrap gives an error.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L61-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" 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 class is used to run BoltzTraP on a band structure 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>bs</strong> – A band structure object</p></li>
<li><p><strong>nelec</strong> – the number of electrons</p></li>
<li><p><strong>dos_type</strong> – two options for the band structure integration: “HISTO”
(histogram) or “TETRA” using the tetrahedon method. TETRA
typically gives better results (especially for DOSes)
but takes more time</p></li>
<li><p><strong>energy_grid</strong> – the energy steps used for the integration (eV)</p></li>
<li><p><strong>lpfac</strong> – the number of interpolation points in the real space. By
default 10 gives 10 time more points in the real space than
the number of kpoints given in reciprocal space</p></li>
<li><p><strong>run_type</strong> – type of boltztrap usage. by default
- BOLTZ: (default) compute transport coefficients
- BANDS: interpolate all bands contained in the energy range
specified in energy_span_around_fermi variable, along specified
k-points
- DOS: compute total and partial dos (custom BoltzTraP code
needed!)
- FERMI: compute fermi surface or more correctly to
get certain bands interpolated</p></li>
<li><p><strong>band_nb</strong> – indicates a band number. Used for Fermi Surface interpolation
(run_type=”FERMI”)</p></li>
<li><p><strong>spin</strong> – specific spin component (1: up, -1: down) of the band selected
in FERMI mode (mandatory).</p></li>
<li><p><strong>cond_band</strong> – if a conduction band is specified in FERMI mode,
set this variable as True</p></li>
<li><p><strong>tauref</strong> – reference relaxation time. Only set to a value different than
zero if we want to model beyond the constant relaxation time.</p></li>
<li><p><strong>tauexp</strong> – exponent for the energy in the non-constant relaxation time
approach</p></li>
<li><p><strong>tauen</strong> – reference energy for the non-constant relaxation time approach</p></li>
<li><p><strong>soc</strong> – results from spin-orbit coupling (soc) computations give
typically non-polarized (no spin up or down) results but single
electron occupations. If the band structure comes from a soc
computation, you should set soc to True (default False)</p></li>
<li><p><strong>doping</strong> – the fixed doping levels you want to compute. BoltzTraP provides
both transport values depending on electron chemical potential
(fermi energy) and for a series of fixed carrier
concentrations. By default, this is set to 1e16 to 1e22 in
increments of factors of 10.</p></li>
<li><p><strong>energy_span_around_fermi</strong> – usually the interpolation is not needed on the entire energy
range but on a specific range around the Fermi level.
This energy gives this range in eV. by default it is 1.5 eV.
If DOS or BANDS type are selected, this range is automatically
set to cover the entire energy range.</p></li>
<li><p><strong>scissor</strong> – scissor to apply to the band gap (eV). This applies a scissor
operation moving the band edges without changing the band
shape. This is useful to correct the often underestimated band
gap in DFT. Default is 0.0 (no scissor)</p></li>
<li><p><strong>kpt_line</strong> – list of fractional coordinates of kpoints as arrays or list of
Kpoint objects for BANDS mode calculation (standard path of
high symmetry k-points is automatically set as default)</p></li>
<li><p><strong>tmax</strong> – Maximum temperature (K) for calculation (default=1300)</p></li>
<li><p><strong>tgrid</strong> – Temperature interval for calculation (default=50)</p></li>
<li><p><strong>symprec</strong> – 1e-3 is the default in pymatgen. If the kmesh has been
generated using a different symprec, it has to be specified
to avoid a “factorization error” in BoltzTraP calculation.
If a kmesh that spans the whole Brillouin zone has been used,
or to disable all the symmetries, set symprec to None.</p></li>
<li><p><strong>cb_cut</strong> – by default 10% of the highest conduction bands are
removed because they are often not accurate.
Tune cb_cut to change the percentage (0-100) of bands
that are removed.</p></li>
<li><p><strong>timeout</strong> – overall time limit (in seconds): mainly to avoid infinite
loop when trying to find Fermi levels.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L677-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs" title="Link to this definition"></a></dt>
<dd><p>The BandStructure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec" title="Link to this definition"></a></dt>
<dd><p>Number of electrons.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run">
<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L520-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
<dd><p>Write inputs (optional), run BoltzTraP, and ensure
convergence (optional).</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>path_dir</strong> (<em>str</em>) – directory in which to run BoltzTraP</p></li>
<li><p><strong>convergence</strong> (<em>bool</em>) – whether to check convergence and make
corrections if needed</p></li>
<li><p><strong>write_input</strong> – (bool) whether to write input files before the run
(required for convergence mode)</p></li>
<li><p><strong>clear_dir</strong> – (bool) whether to remove all files in the path_dir
before starting</p></li>
<li><p><strong>max_lpfac</strong> – (float) maximum lpfac value to try before reducing egrid
in convergence mode</p></li>
<li><p><strong>min_egrid</strong> – (float) minimum egrid value to try before giving up in
convergence mode</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def">
<span class="sig-name descname"><span class="pre">write_def</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L336-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def" title="Link to this definition"></a></dt>
<dd><p>Write the def to an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>output_file</strong> – Filename</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy">
<span class="sig-name descname"><span class="pre">write_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L252-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy" title="Link to this definition"></a></dt>
<dd><p>Write the energy to an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>output_file</strong> – Filename</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input">
<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L499-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input" title="Link to this definition"></a></dt>
<dd><p>Write the input files.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>output_dir</strong> – Directory to write the input files.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans">
<span class="sig-name descname"><span class="pre">write_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L422-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans" title="Link to this definition"></a></dt>
<dd><p>Write the intrans to an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>output_file</strong> – Filename</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj">
<span class="sig-name descname"><span class="pre">write_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file_proj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L365-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj" title="Link to this definition"></a></dt>
<dd><p>Write the projections to an output file.</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>output_file_proj</strong> – output file name</p></li>
<li><p><strong>output_file_def</strong> – output file name</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct">
<span class="sig-name descname"><span class="pre">write_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L305-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct" title="Link to this definition"></a></dt>
<dd><p>Write the structure to an output file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>output_file</strong> – Filename</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.compare_sym_bands">
<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2207-L2268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
<dd><p>Compute the mean of correlation between bzt and vasp bandstructure on
sym line, for all bands and locally (for each branches) the difference
squared (%) if nb is specified.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.eta_from_seebeck">
<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2288-L2295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
<dd><p>It takes a value of seebeck and adjusts the analytic seebeck until it’s equal.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>eta where the two seebeck coefficients are equal (reduced chemical potential).</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.read_cube_file">
<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2160-L2204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" 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>filename</strong> – Cube filename.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Energy data.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr">
<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2298-L2311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
<dd><p>Calculate seebeck effective mass at a certain carrier concentration
eta in kB*T units, n in cm-3, T in K, returns mass in m0 units.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr">
<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</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/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2314-L2320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
<dd><p>Find the chemical potential where analytic and calculated seebeck are identical
and then calculate the seebeck effective mass at that chemical potential and
a certain carrier concentration n.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_spb">
<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/boltztrap.py#L2271-L2285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
<dd><p>Seebeck analytic formula in the single parabolic model.</p>
</dd></dl>
</section>
<section id="pymatgen-electronic-structure-boltztrap2-module">
<h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#pymatgen-electronic-structure-boltztrap2-module" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.electronic_structure.cohp">
<span id="pymatgen-electronic-structure-cohp-module"></span><h2>pymatgen.electronic_structure.cohp module<a class="headerlink" href="#module-pymatgen.electronic_structure.cohp" title="Link to this heading"></a></h2>
<dl class="simple">
<dt>This module defines classes to represent:</dt><dd><ul class="simple">
<li><p>Crystal orbital Hamilton population (COHP) and integrated COHP (ICOHP).</p></li>
<li><p>Crystal orbital overlap population (COOP).</p></li>
<li><p>Crystal orbital bond index (COBI).</p></li>
</ul>
</dd>
</dl>
<p>If you use this module, please cite:
J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier,
“Automated Bonding Analysis with Crystal Orbital Hamilton Populations”,
ChemPlusChem 2022, e202200123,
DOI: 10.1002/cplu.202200123.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</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">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</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">are_cobis</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">are_multi_center_cobis</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">icohp</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L55-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp" 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 COHP 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>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
<li><p><strong>energies</strong> (<em>Sequence</em><em>[</em><em>float</em><em>]</em>) – Energies.</p></li>
<li><p><strong>(</strong><strong>{Spin</strong> (<em>icohp</em>) – NDArrary}): The COHP for each spin.</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether this object describes COOPs.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether this object describes COBIs.</p></li>
<li><p><strong>are_multi_center_cobis</strong> (<em>bool</em>) – Whether this object describes multi-center COBIs.</p></li>
<li><p><strong>(</strong><strong>{Spin</strong> – NDArrary}): The ICOHP for each spin.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L113-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of COHP.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L217-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict" title="Link to this definition"></a></dt>
<dd><p>Generate Cohp from a dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_cohp">
<span class="sig-name descname"><span class="pre">get_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</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">integrated</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L129-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp" title="Link to this definition"></a></dt>
<dd><p>Get the COHP or ICOHP for a particular spin.</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>spin</strong> (<em>SpinLike</em>) – Selected spin. If is None and both
spins are present, both will be returned.</p></li>
<li><p><strong>integrated</strong> – Return ICOHP (True) or COHP (False).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The COHP or ICOHP for the selected spin.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_icohp">
<span class="sig-name descname"><span class="pre">get_icohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L156-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp" title="Link to this definition"></a></dt>
<dd><p>Convenient wrapper to get the ICOHP for a particular spin.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.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">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L163-L182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value" title="Link to this definition"></a></dt>
<dd><p>Get the interpolated COHP for a particular energy.</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>energy</strong> (<em>float</em>) – Energy to get the COHP value for.</p></li>
<li><p><strong>integrated</strong> (<em>bool</em>) – Return ICOHP (True) or COHP (False).</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi">
<span class="sig-name descname"><span class="pre">has_antibnd_states_below_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpinLike</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">limit</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L184-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi" title="Link to this definition"></a></dt>
<dd><p>Get dict of antibonding states below the Fermi level for the spin.</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>spin</strong> (<em>SpinLike</em>) – Selected spin.</p></li>
<li><p><strong>limit</strong> (<em>float</em>) – Only COHP higher than this value will be considered.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteCohp</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">avg_cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp_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="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</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 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">are_coops</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">are_cobis</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">are_multi_center_cobis</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">orb_res_cohp</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">dict</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L233-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cohp</span></code></a></p>
<p>A wrapper that defines an average COHP, and individual COHPs.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_coops">
<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops" title="Link to this definition"></a></dt>
<dd><p>Whether the object consists of COOPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis">
<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis" title="Link to this definition"></a></dt>
<dd><p>Whether the object consists of COBIs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies" title="Link to this definition"></a></dt>
<dd><p>Sequence of energies.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure" title="Link to this definition"></a></dt>
<dd><p>Structure associated with the COHPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.cohp">
<span class="sig-name descname"><span class="pre">cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp" title="Link to this definition"></a></dt>
<dd><p>The average COHP.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.icohp">
<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp" title="Link to this definition"></a></dt>
<dd><p>The average ICOHP.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps">
<span class="sig-name descname"><span class="pre">all_cohps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps" title="Link to this definition"></a></dt>
<dd><p>COHPs for individual bonds of the form {label: COHP}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Sequence[float]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp">
<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp" title="Link to this definition"></a></dt>
<dd><p>Orbital-resolved COHPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Dict[str, Sequence[float]]]</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> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure associated with this COHP.</p></li>
<li><p><strong>avg_cohp</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><em>Cohp</em></a>) – The average COHP.</p></li>
<li><p><strong>cohp_dict</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><em>Cohp</em></a><em>]</em>) – COHP for individual bonds of the form
{label: COHP}.</p></li>
<li><p><strong>bonds</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Information on the bonds of the form
{label: {key: val}}. The value can be any information,
but typically contains the sites, the bond length,
and the number of bonds. If nothing is
supplied, it will default to an empty dict.</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether the Cohp objects are COOPs.
Defaults to False for COHPs.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the Cohp objects are COBIs.
Defaults to False for COHPs.</p></li>
<li><p><strong>are_multi_center_cobis</strong> (<em>bool</em>) – Whether the Cohp objects are multi-center COBIs.
Defaults to False for COHPs.</p></li>
<li><p><strong>orb_res_cohp</strong> (<em>dict</em>) – Orbital-resolved COHPs.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L312-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of CompleteCohp.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L611-L727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get CompleteCohp object from a dict representation.</p>
<p>TODO: Clean this up.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fmt</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">'LMTO'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LOBSTER'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <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">PathLike</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_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</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">are_coops</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">are_cobis</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">are_multi_center_cobis</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L729-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file" title="Link to this definition"></a></dt>
<dd><p>Create CompleteCohp from an output file of a COHP calculation.</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>fmt</strong> (<em>Literal</em><em>[</em><em>"LMTO"</em><em>, </em><em>"LOBSTER"</em><em>]</em>) – The code used to calculate COHPs.</p></li>
<li><p><strong>filename</strong> (<em>PathLike</em>) – The COHP output file. Defaults to “COPL”
for LMTO and “COHPCAR.lobster/COOPCAR.lobster” for LOBSTER.</p></li>
<li><p><strong>structure_file</strong> (<em>PathLike</em>) – The file containing the structure.
If None, use “CTRL” for LMTO and “POSCAR” for LOBSTER.</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether the populations are COOPs or COHPs.
Defaults to False for COHPs.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the populations are COBIs or COHPs.
Defaults to False for COHPs.</p></li>
<li><p><strong>are_multi_center_cobis</strong> (<em>bool</em>) – Whether this file
includes information on multi-center COBIs.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A CompleteCohp object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label">
<span class="sig-name descname"><span class="pre">get_cohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L366-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label" title="Link to this definition"></a></dt>
<dd><p>Get specific Cohp by the label, to simplify plotting.</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>label</strong> (<em>str</em>) – Label for the interaction.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Sum the spin channels and return the sum as Spin.up.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Cohp.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp">
<span class="sig-name descname"><span class="pre">get_orbital_resolved_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</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">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L538-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp" title="Link to this definition"></a></dt>
<dd><p>Get orbital-resolved COHP.</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>label</strong> (<em>str</em>) – Bond labels as in ICOHPLIST/ICOOPLIST.lobster.</p></li>
<li><p><strong>orbitals</strong> – The orbitals as a label, or list/tuple of
[(n1, orbital1), (n2, orbital2), …].
Where each orbital can either be str, int, or Orbital.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Sum the spin channels and return the sum as Spin.up.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>A Cohp object if CompleteCohp contains orbital-resolved COHP,</dt><dd><p>or None if it doesn’t.</p>
</dd>
</dl>
</p>
</dd>
</dl>
<dl class="simple">
<dt>Note: It currently assumes that orbitals are str if they aren’t the</dt><dd><p>other valid types. This is not ideal, but is the easiest way to
avoid unicode issues between Python 2 and Python 3.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list">
<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_and_orbital_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L470-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list" title="Link to this definition"></a></dt>
<dd><p>Get a Cohp object that includes a summed COHP divided by divisor.</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>label_list</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels for the COHP that should be included.</p></li>
<li><p><strong>orbital_list</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Orbitals for the COHPs that should be included
(same order as label_list).</p></li>
<li><p><strong>divisor</strong> (<em>float</em>) – The summed COHP will be divided by this divisor.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Sum the spin channels and return the sum in Spin.up.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A Cohp object including the summed COHP.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list">
<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><span class="pre">Cohp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L410-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list" title="Link to this definition"></a></dt>
<dd><p>Get a Cohp object that includes a summed COHP divided by divisor.</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>label_list</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels for the COHP to include.</p></li>
<li><p><strong>divisor</strong> (<em>float</em>) – The summed COHP will be divided by this divisor.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Sum the spin channels and return the sum in Spin.up.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A Cohp object for the summed COHP.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><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></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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 class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_orb_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></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 class="p"><span class="pre">]</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">are_coops</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">are_cobis</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1117-L1386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection" 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>Collection of IcohpValues.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_coops">
<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops" title="Link to this definition"></a></dt>
<dd><p>Whether these are ICOOPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis">
<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis" title="Link to this definition"></a></dt>
<dd><p>Whether these are ICOOPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether the calculation is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</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>list_labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels for ICOHP/ICOOP values.</p></li>
<li><p><strong>list_atom1</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Atom names, e.g. “O1”.</p></li>
<li><p><strong>list_atom2</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Atom names, e.g. “O1”.</p></li>
<li><p><strong>list_length</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Bond lengths in Angstrom.</p></li>
<li><p><strong>list_translation</strong> (<em>list</em><em>[</em><em>Vector3D</em><em>]</em>) – Cell translation vectors.</p></li>
<li><p><strong>list_num</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Numbers of equivalent bonds, usually 1 starting from LOBSTER 3.0.0.</p></li>
<li><p><strong>list_icohp</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – Dicts as {Spin.up: ICOHP_up, Spin.down: ICOHP_down}.</p></li>
<li><p><strong>is_spin_polarized</strong> (<em>bool</em>) – Whether the calculation is spin polarized.</p></li>
<li><p><strong>list_orb_icohp</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – Dicts as {[str(Orbital1)-str(Orbital2)]: {
“icohp”: {Spin.up: IcohpValue for spin.up, Spin.down: IcohpValue for spin.down},
“orbitals”: [Orbital1, Orbital2]}.</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether ICOOPs are stored.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether ICOBIs are stored.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id0">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd><p>Whether this is COBI.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id1">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd><p>Whether this is COOP.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue">
<span class="sig-name descname"><span class="pre">extremum_icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Spin.up</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1335-L1371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue" title="Link to this definition"></a></dt>
<dd><p>Get ICOHP/ICOOP of the strongest bond.</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>summed_spin_channels</strong> (<em>bool</em>) – Whether the ICOHPs/ICOOPs of both
spin channels should be summed.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – If not summed_spin_channels, this indicates which
spin channel should be returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lowest ICOHP/largest ICOOP value (i.e. ICOHP/ICOOP value of strongest bond).</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label">
<span class="sig-name descname"><span class="pre">get_icohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Spin.up</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</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">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1191-L1223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label" title="Link to this definition"></a></dt>
<dd><p>Get an ICOHP value for a certain bond indicated by the label.</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>label</strong> (<em>str</em>) – The bond number in Icohplist.lobster/Icooplist.lobster,
starting from “1”.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Whether the ICOHPs/ICOOPs of both
spin channels should be summed.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – If not summed_spin_channels, indicate
which spin channel should be returned.</p></li>
<li><p><strong>orbitals</strong> – List of Orbital or “str(Orbital1)-str(Orbital2)”.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ICOHP/ICOOP value.</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.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths">
<span class="sig-name descname"><span class="pre">get_icohp_dict_by_bondlengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minbondlength</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">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</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">8.0</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">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><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1261-L1279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths" title="Link to this definition"></a></dt>
<dd><p>Get IcohpValues within certain bond length range.</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>minbondlength</strong> (<em>float</em>) – The minimum bond length.</p></li>
<li><p><strong>maxbondlength</strong> (<em>float</em>) – The maximum bond length.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Keys are the labels from the initial list_labels.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, <a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue">IcohpValue</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site">
<span class="sig-name descname"><span class="pre">get_icohp_dict_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minsummedicohp</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">maxsummedicohp</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">minbondlength</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">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</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">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</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="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">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><a class="reference internal" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="pymatgen.electronic_structure.cohp.IcohpValue"><span class="pre">IcohpValue</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1281-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site" title="Link to this definition"></a></dt>
<dd><p>Get IcohpValues for a certain site.</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>site</strong> (<em>int</em>) – The site of interest, ordered as in Icohplist.lobster/Icooplist.lobster,
starts from 0.</p></li>
<li><p><strong>minsummedicohp</strong> (<em>float</em>) – Minimal ICOHP/ICOOP of the bonds that are considered.
It is the summed ICOHP value from both spin channels for spin polarized cases</p></li>
<li><p><strong>maxsummedicohp</strong> (<em>float</em>) – Maximal ICOHP/ICOOP of the bonds that are considered.
It is the summed ICOHP value from both spin channels for spin polarized cases</p></li>
<li><p><strong>minbondlength</strong> (<em>float</em>) – The minimum bond length.</p></li>
<li><p><strong>maxbondlength</strong> (<em>float</em>) – The maximum bond length.</p></li>
<li><p><strong>only_bonds_to</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – The bonding partners that are allowed, e.g. [“O”].</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dict of IcohpValues, the keys correspond to the values from the initial list_labels.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list">
<span class="sig-name descname"><span class="pre">get_summed_icohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</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">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Spin.up</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1225-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list" title="Link to this definition"></a></dt>
<dd><p>Get the sum of ICOHP values.</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>label_list</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels of the ICOHPs/ICOOPs that should be summed,
the same as in ICOHPLIST/ICOOPLIST.</p></li>
<li><p><strong>divisor</strong> (<em>float</em>) – Divisor used to divide the sum.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Whether the ICOHPs/ICOOPs of both
spin channels should be summed.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – If not summed_spin_channels, indicate
which spin channel should be returned.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Sum of ICOHPs selected with label_list.</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 property">
<dt class="sig sig-object py" id="id2">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd><p>Whether this is spin polarized.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpValue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</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">are_cobis</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">orbitals</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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icohp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'orbitals'</span></span><span class="p"><span class="pre">]</span></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 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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L928-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue" 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>Information for an ICOHP or ICOOP value.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies" title="Link to this definition"></a></dt>
<dd><p>Energy values for the COHP/ICOHP/COOP/ICOOP.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.densities">
<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities" title="Link to this definition"></a></dt>
<dd><p>Density of states for the COHP/ICOHP/COOP/ICOOP.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian">
<span class="sig-name descname"><span class="pre">energies_are_cartesian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian" title="Link to this definition"></a></dt>
<dd><p>Whether the energies are cartesian.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_coops">
<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops" title="Link to this definition"></a></dt>
<dd><p>Whether the object is COOP/ICOOP.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_cobis">
<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis" title="Link to this definition"></a></dt>
<dd><p>Whether the object is COBIS/ICOBIS.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohp">
<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp" title="Link to this definition"></a></dt>
<dd><p>The ICOHP/COHP values, whose keys are Spin.up and Spin.down.</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="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp">
<span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp" title="Link to this definition"></a></dt>
<dd><p>The summed ICOHP/COHP values.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.num_bonds">
<span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds" title="Link to this definition"></a></dt>
<dd><p>The number of bonds used for the average COHP (for LOBSTER versions <3.0).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</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>label</strong> (<em>str</em>) – Label for the ICOHP.</p></li>
<li><p><strong>atom1</strong> (<em>str</em>) – The first atom that contributes to the bond.</p></li>
<li><p><strong>atom2</strong> (<em>str</em>) – The second atom that contributes to the bond.</p></li>
<li><p><strong>length</strong> (<em>float</em>) – Bond length.</p></li>
<li><p><strong>translation</strong> (<em>Vector3D</em>) – cell translation vector, e.g. (0, 0, 0).</p></li>
<li><p><strong>num</strong> (<em>int</em>) – The number of equivalent bonds.</p></li>
<li><p><strong>icohp</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>float</em><em>]</em>) – {Spin.up: ICOHP_up, Spin.down: ICOHP_down}</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether these are COOPs.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether these are COBIs.</p></li>
<li><p><strong>orbitals</strong> (<em>dict</em>) – <p>{[str(Orbital1)-str(Orbital2)]: {
“icohp”: {</p>
<blockquote>
<div><blockquote>
<div><p>Spin.up: IcohpValue for spin.up,
Spin.down: IcohpValue for spin.down</p>
</div></blockquote>
<p>},</p>
</div></blockquote>
<p>”orbitals”: [Orbital1, Orbital2, …]}.</p>
</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id3">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd><p>Whether these are ICOBIs.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id4">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd><p>Whether these are ICOOPs.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id5">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd><p>Dict with ICOHPs for spin up and spin down.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>{Spin.up: ICOHP_up, Spin.down: ICOHP_down}.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue">
<span class="sig-name descname"><span class="pre">icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Spin.up</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1045-L1056"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue" 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>spin</strong> – Spin.up or Spin.down.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ICOHP value corresponding to chosen spin.</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.electronic_structure.cohp.IcohpValue.icohpvalue_orbital">
<span class="sig-name descname"><span class="pre">icohpvalue_orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><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">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Spin.up</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1058-L1079"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital" 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"><ul class="simple">
<li><p><strong>orbitals</strong> – tuple[Orbital, Orbital] or “str(Orbital0)-str(Orbital1)”.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin.up or Spin.down.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ICOHP value corresponding to chosen spin.</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 property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether this is a spin polarized calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id6">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd><p>The number of bonds for which the ICOHP value is an average.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id7">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_icohp</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/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
<dd><p>Summed ICOHPs of both spin channels if spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>ICOHP value in eV.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_orbital_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </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">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp" title="Link to this definition"></a></dt>
<dd><p>Summed orbital-resolved ICOHPs of both spin channels if spin-polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>“str(Orbital1)-str(Ortibal2)”: ICOHP value in eV.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range">
<span class="sig-name descname"><span class="pre">get_integrated_cohp_in_energy_range</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</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">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">energy_range</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">relative_E_Fermi</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">summed_spin_channels</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/cohp.py#L1389-L1484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range" title="Link to this definition"></a></dt>
<dd><p>Integrate CompleteCohps which include data of integrated COHPs (ICOHPs).</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>cohp</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><em>CompleteCohp</em></a>) – CompleteCohp object.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Label of the COHP data.</p></li>
<li><p><strong>orbital</strong> (<em>str</em>) – If not None, a orbital resolved integrated COHP will be returned.</p></li>
<li><p><strong>energy_range</strong> – If None, return the ICOHP value at Fermi level.
If float, integrate from this value up to Fermi level.
If (float, float), integrate in between.</p></li>
<li><p><strong>relative_E_Fermi</strong> (<em>bool</em>) – Whether energy scale with Fermi level at 0 eV is chosen.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Whether Spin channels will be summed.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>float: the ICOHP.
else:</p>
<blockquote>
<div><p>dict: {Spin.up: float, Spin.down: float}</p>
</div></blockquote>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>If summed_spin_channels</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.electronic_structure.core">
<span id="pymatgen-electronic-structure-core-module"></span><h2>pymatgen.electronic_structure.core module<a class="headerlink" href="#module-pymatgen.electronic_structure.core" title="Link to this heading"></a></h2>
<p>This module provides core classes to define electronic structure,
including Spin, Orbital and Magmom.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</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,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L87-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" 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>In active development. Use with caution, feedback is appreciated.</p>
<p>Class to handle magnetic moments. Define the magnetic moment of a
site or species relative to a spin quantization axis. Designed for
use in electronic structure calculations.</p>
<blockquote>
<div><ul class="simple">
<li><p>For the general case, Magmom can be specified by a 3D vector,</p></li>
</ul>
<p>e.g. m = Magmom([1.0, 1.0, 2.0]), and indexing will work as
expected, e.g. m[0] gives 1.0.</p>
<ul class="simple">
<li><p>For collinear calculations, Magmom can assumed to be float-like,</p></li>
</ul>
<p>e.g. m = Magmom(5.0) will work as expected, e.g. float(m) gives 5.0.</p>
</div></blockquote>
<p>Both cases should be safe and shouldn’t give any surprise,
and more advanced functionality is available if required.</p>
<p>There are also static methods for sequences of magmoms:</p>
<blockquote>
<div><ul class="simple">
<li><p>Magmom.are_collinear(magmoms) - If True, a collinear electronic</p></li>
</ul>
<p>structure calculation can be safely initialized, with float(Magmom)
giving the expected scalar magnetic moment value.</p>
<ul class="simple">
<li><p>Magmom.get_consistent_set_and_saxis(magmoms) - For non-collinear</p></li>
</ul>
<p>electronic structure calculations, a global and consistent spin axis
has to be used. This method returns a list of Magmoms which all
share a common spin axis, along with the global spin axis.</p>
</div></blockquote>
<p>All methods that take sequence of magmoms will accept either Magmom
objects, or as scalars/lists and will automatically convert to Magmom
representations internally.</p>
<dl>
<dt>The following methods are also useful for VASP calculations:</dt><dd><ul class="simple">
<li><p>Magmom.get_xyz_magmom_with_001_saxis()</p></li>
<li><p>Magmom.get_00t_magmom_with_xyz_saxis()</p></li>
</ul>
<dl class="simple">
<dt>See VASP documentation for more information:</dt><dd><p><a class="reference external" href="https://cms.mpi.univie.ac.at/wiki/index.php/SAXIS">https://cms.mpi.univie.ac.at/wiki/index.php/SAXIS</a></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>moment</strong> (<em>float</em><em> | </em><em>Sequence</em><em>[</em><em>float</em><em>] </em><em>| </em><em>NDArray</em><em>, </em><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><em>Magmom</em></a>) – Magnetic moment.</p></li>
<li><p><strong>saxis</strong> (<em>Vector3D</em>) – Spin axis, and will be converted to unit
vector (default is (0, 0, 1)).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.are_collinear">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</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">MagMomentLike</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"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L423-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Link to this definition"></a></dt>
<dd><p>Check if a list of magnetic moments are collinear with each other.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>magmoms</strong> (<em>Sequence</em><em>[</em><em>MagMomentLike</em><em>]</em>) – Magmoms, floats or vectors.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>bool.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MagMomentLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L210-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Link to this definition"></a></dt>
<dd><p>Initialize Magmom from a given global magnetic moment,
i.e. magnetic moment with saxis=(0, 0, 1), and provided saxis.</p>
<p>Method is useful if you do not know the components of your
magnetic moment in frame of your desired spin axis.</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>global_moment</strong> (<em>MagMomentLike</em>) – Global magnetic moment.</p></li>
<li><p><strong>saxis</strong> (<em>Vector3D</em>) – Spin axis.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L449-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
<dd><p>Obtain a Magmom object from a magnetic moment provided
relative to crystal axes.</p>
<p>Used for obtaining moments from magCIF file.</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>moment</strong> (<em>Vector3D</em>) – Magnetic moment.</p></li>
<li><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – Lattice.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Magmom</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis">
<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L322-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Link to this definition"></a></dt>
<dd><p>For internal implementation reasons, the non-collinear calculations
in VASP prefer the following.</p>
<blockquote>
<div><p>MAGMOM = 0 0 total_magnetic_moment
SAXIS = x y z</p>
</div></blockquote>
<p>to an equivalent:</p>
<blockquote>
<div><p>MAGMOM = x y z
SAXIS = 0 0 1</p>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl>
<dt>With magnetic moment (0, 0, t), where t is the total magnetic</dt><dd><p>moment, and saxis rotated as required.</p>
<p>A consistent direction of saxis is applied such that t might be
positive or negative depending on the direction of the initial moment.
This is useful in the case of collinear structures, rather than
assuming t is always positive.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom">Magmom</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</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">MagMomentLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L378-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Link to this definition"></a></dt>
<dd><p>Ensure magmoms use the same spin axis.</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>magmoms</strong> (<em>Sequence</em><em>[</em><em>MagMomentLike</em><em>]</em>) – Magmoms, floats or vectors.</p></li>
<li><p><strong>saxis</strong> (<em>Vector3D</em>) – An optional global spin axis.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Magmoms and their global spin axes.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[list[<a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom">Magmom</a>], NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment">
<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</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,</span> <span class="pre">0,</span> <span class="pre">1)</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/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L229-L293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Link to this definition"></a></dt>
<dd><p>Get magnetic moment relative to a given spin quantization axis.
If no axis is provided, moment will be given relative to the
Magmom’s internal spin quantization axis, i.e. equivalent to
Magmom.moment.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>saxis</strong> (<em>Vector3D</em>) – Spin quantization axis.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NDArray of length 3.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes">
<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Vector3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L474-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
<dd><p>If scalar magmoms, moments will be given arbitrarily along z.</p>
<p>Used for writing moments to magCIF file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>lattice</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><em>Lattice</em></a>) – The lattice.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Vector3D</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_suggested_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</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">MagMomentLike</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"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L397-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Link to this definition"></a></dt>
<dd><p>Get a suggested spin axis for magmoms, taking the largest magnetic
moment as the reference. For calculations with collinear spins,
this would give a sensible saxis for a NCL calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>magmoms</strong> (<em>Sequence</em><em>[</em><em>MagMomentLike</em><em>]</em>) – Magmoms, floats or vectors.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NDArray of length 3</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis">
<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L313-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Link to this definition"></a></dt>
<dd><p>Get a Magmom in the default setting of saxis = (0, 0, 1) and
the magnetic moment rotated as required.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Magmom</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.global_moment">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Link to this definition"></a></dt>
<dd><p>The magnetic moment defined in an arbitrary global reference frame,
as a np.array of length 3.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.have_consistent_saxis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</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">MagMomentLike</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"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L357-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Link to this definition"></a></dt>
<dd><p>Check whether all Magmoms have a consistent spin quantization axis.</p>
<p>To write MAGMOM tags to a VASP INCAR, a consistent global SAXIS value for
all magmoms has to be used.</p>
<dl class="simple">
<dt>If spin axes are inconsistent, can create a consistent set with:</dt><dd><p>Magmom.get_consistent_set(magmoms).</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>magmoms</strong> (<em>Sequence</em><em>[</em><em>MagMomentLike</em><em>]</em>) – Magmoms.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.projection">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</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/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Link to this definition"></a></dt>
<dd><p>Project moment along spin quantization axis.</p>
<p>Useful for obtaining collinear approximation for slightly non-collinear magmoms.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The projected moment.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L52-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for specific orbitals. The indices are the order in
which the orbitals are reported in VASP and has no special meaning.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dx2">
<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxy">
<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxz">
<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dyz">
<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dz2">
<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f0">
<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f1">
<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f2">
<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f3">
<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_1">
<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_2">
<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_3">
<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.orbital_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Link to this definition"></a></dt>
<dd><p>OrbitalType of an orbital.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.px">
<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.py">
<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.pz">
<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.s">
<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L39-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for orbital type. Indices are the azimuthal quantum number l.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.d">
<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.f">
<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.p">
<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.s">
<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/core.py#L23-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.down">
<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.up">
<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.electronic_structure.dos">
<span id="pymatgen-electronic-structure-dos-module"></span><h2>pymatgen.electronic_structure.dos module<a class="headerlink" href="#module-pymatgen.electronic_structure.dos" title="Link to this heading"></a></h2>
<p>This module defines classes to represent the density of states (DOS), etc.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</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><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L641-L1385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a></p>
<p>Define total DOS, and projected DOS (PDOS).</p>
<p>Mainly used by pymatgen.io.vasp.Vasprun to create a complete DOS from
a vasprun.xml file. You are unlikely to generate this object manually.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.structure" title="Link to this definition"></a></dt>
<dd><p>Structure associated with the CompleteDos.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure">Structure</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.pdos">
<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos" title="Link to this definition"></a></dt>
<dd><p>PDOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite">PeriodicSite</a>, dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital">Orbital</a>, dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]]]</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> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure associated with this DOS.</p></li>
<li><p><strong>total_dos</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><em>Dos</em></a>) – Total DOS for the structure.</p></li>
<li><p><strong>pdoss</strong> (<em>dict</em>) – The PDOSs supplied as {Site: {Orbital: {Spin: Densities}}}.</p></li>
<li><p><strong>normalize</strong> (<em>bool</em>) – Whether to normalize the DOS by the volume of
the structure. If True, the units of the DOS are states/eV/Angstrom^3.
Otherwise, the units are states/eV.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1366-L1385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of CompleteDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</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">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">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1278-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
<dd><p>Convert a DOS FingerPrint into a dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>fp</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><em>DosFingerprint</em></a>) – The DOS FingerPrint to convert.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The FingerPrint as dict.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict(Keys=type, Values=np.array(energies, densities))</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1351-L1364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get CompleteDos object from dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_center">
<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L892-L930"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
<dd><p>Compute the orbital-projected band center, defined as the first moment
relative to the Fermi level as:</p>
<blockquote>
<div><p>int_{-inf}^{+inf} rho(E)*E dE/int_{-inf}^{+inf} rho(E) dE.</p>
</div></blockquote>
<p>Note that the band center is often highly sensitive to the selected energy range.</p>
<p>“elements” and “sites” cannot be used together.</p>
<p class="rubric">References</p>
<p>Hammer and Norskov, Surf. Sci., 343 (1995).</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band)</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. If None, both spin channels will be combined.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The band center in eV, often denoted epsilon_d for the d-band center.</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.electronic_structure.dos.CompleteDos.get_band_filling">
<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L840-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
<dd><p>Compute the orbital-projected band filling, defined as the zeroth moment
up to the Fermi level.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. If None, both spin channels will be combined.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Band filling in eV, often denoted f_d for the d-band.</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.electronic_structure.dos.CompleteDos.get_band_kurtosis">
<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L994-L1024"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Get the orbital-projected kurtosis, defined as the fourth standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^4 dE/int_{-inf}^{+inf} rho(E) dE)
/
(int_{-inf}^{+inf} rho(E)*(E-E_center)^2 dE/int_{-inf}^{+inf} rho(E) dE))^2</p>
</dd>
</dl>
<p>where E_center is the orbital-projected band center.</p>
<p>Note that the kurtosis is often highly sensitive to the selected energy range.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbitals to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. By default, both spin channels will be combined.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The orbital-projected kurtosis (dimensionless).</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.electronic_structure.dos.CompleteDos.get_band_skewness">
<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L962-L992"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Get the orbital-projected skewness, defined as the third standardized moment:</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^3 dE/int_{-inf}^{+inf} rho(E) dE)
/
(int_{-inf}^{+inf} rho(E)*(E-E_center)^2 dE/int_{-inf}^{+inf} rho(E) dE))^(3/2)</p>
</dd>
</dl>
<p>where E_center is the orbital-projected band center.</p>
<p>Note that the skewness is often highly sensitive to the selected energy range.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbitals to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. By default, both spin channels will be combined.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The orbital-projected skewness (dimensionless).</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.electronic_structure.dos.CompleteDos.get_band_width">
<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L932-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
<dd><p>Get the orbital-projected band width, defined as the square root
of the second moment:</p>
<blockquote>
<div><p>sqrt(int_{-inf}^{+inf} rho(E)*(E-E_center)^2 dE/int_{-inf}^{+inf} rho(E) dE)</p>
</div></blockquote>
<p>where E_center is the orbital-projected band center.</p>
<p>Note that the band width is often highly sensitive to the selected energy range.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. By default, both spin channels will be combined.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Orbital-projected band width in eV.</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.electronic_structure.dos.CompleteDos.get_dos_fp">
<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</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">min_e</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">max_e</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">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</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"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1186-L1276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
<dd><p>Generate the DOS fingerprint.</p>
<dl class="simple">
<dt>Based on the work of:</dt><dd><p>F. Knoop, T. A. r Purcell, M. Scheffler, C. Carbogno, J. Open Source Softw. 2020, 5, 2671.
Source - <a class="reference external" href="https://gitlab.com/vibes-developers/vibes/-/tree/master/vibes/materials_fp">https://gitlab.com/vibes-developers/vibes/-/tree/master/vibes/materials_fp</a>
Copyright (c) 2020 Florian Knoop, Thomas A.R.Purcell, Matthias Scheffler, Christian Carbogno.</p>
</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>fp_type</strong> (<em>str</em>) – The FingerPrint type, can be “{s/p/d/f/summed}_{pdos/tdos}”
(default is summed_pdos).</p></li>
<li><p><strong>binning</strong> (<em>bool</em>) – Whether to bin the DOS FingerPrint using np.linspace and n_bins.
Default is True.</p></li>
<li><p><strong>min_e</strong> (<em>float</em>) – The minimum energy to include (default is None).</p></li>
<li><p><strong>max_e</strong> (<em>float</em>) – The maximum energy to include (default is None).</p></li>
<li><p><strong>n_bins</strong> (<em>int</em>) – Number of bins to be used, if binning (default is 256).</p></li>
<li><p><strong>normalize</strong> (<em>bool</em>) – Whether to normalize the integrated DOS to 1. Default is True.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If “fp_type” is not one of the accepted values.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The DOS fingerprint.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint">DosFingerprint</a>(energies, densities, type, n_bins)</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><span class="pre">DosFingerprint</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All'</span></span><span class="p"><span class="pre">]</span></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">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</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">metric</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">'tanimoto'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wasserstein'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cosine-sim'</span></span><span class="p"><span class="pre">]</span></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">'tanimoto'</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1290-L1349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
<dd><p>Calculate the similarity index (dot product) of two DOS FingerPrints.</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>fp1</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><em>DosFingerprint</em></a>) – The 1st dos fingerprint object</p></li>
<li><p><strong>fp2</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="pymatgen.electronic_structure.dos.DosFingerprint"><em>DosFingerprint</em></a>) – The 2nd dos fingerprint object</p></li>
<li><p><strong>col</strong> (<em>int</em>) – The item in the fingerprints (0:energies,1: densities) to compute
the similarity index of (default is 1)</p></li>
<li><p><strong>pt</strong> (<em>int</em><em> or </em><em>str</em>) – The index of the point that the dot product is to be taken (default is All)</p></li>
<li><p><strong>normalize</strong> (<em>bool</em>) – If True normalize the scalar product to 1 (default is False)</p></li>
<li><p><strong>metric</strong> (<em>Literal</em>) – Metric used to compute similarity default is “tanimoto”.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ValueError</strong> – If metric other than tanimoto, wasserstein and “cosine-sim” is requested.</p></li>
<li><p><strong>ValueError</strong> – If normalize is set to True along with the metric.</p></li>
</ul>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Similarity index given by the dot product.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.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 class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L777-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.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>dict[Element, Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos">
<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L791-L811"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
<dd><p>Get element and orbital (spd) projected DOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el</strong> (<em>SpeciesLike</em>) – Element associated with CompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[OrbitalType, Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform">
<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1097-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
<dd><p>Get the Hilbert transform of the orbital-projected DOS,
often plotted for a Newns-Anderson analysis.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Hilbert transformation of the projected DOS.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos">Dos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_n_moment">
<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">center</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1026-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
<dd><p>Get the nth moment of the DOS centered around the orbital-projected
band center, defined as:</p>
<blockquote>
<div><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^n dE/int_{-inf}^{+inf} rho(E) dE</p>
</div></blockquote>
<p>where n is the order, E_center is the orbital-projected band center, and
E is the set of energies taken with respect to the Fermi level.</p>
<p>“elements” and “sites” cannot be used together.</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>n</strong> (<em>int</em>) – The order for the moment.</p></li>
<li><p><strong>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. By default, both spin channels will be combined.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
<li><p><strong>center</strong> (<em>bool</em>) – Take moments with respect to the band center.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Orbital-projected nth moment in eV</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_normalized">
<span class="sig-name descname"><span class="pre">get_normalized</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">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L681-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized" title="Link to this definition"></a></dt>
<dd><p>Get normalized CompleteDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.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><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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></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.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L705-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos" title="Link to this definition"></a></dt>
<dd><p>Get the total DOS for a site with all orbitals.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>site</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Site in Structure associated with CompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Total DOS for a site with all orbitals.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos">Dos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos">
<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a></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.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L693-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
<dd><p>Get the Dos for a particular orbital of a particular site.</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>site</strong> – Site in Structure associated with CompleteDos.</p></li>
<li><p><strong>orbital</strong> – Orbital in the site.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>for a particular orbital of a particular 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.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos">Dos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos">
<span class="sig-name descname"><span class="pre">get_site_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L717-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos" title="Link to this definition"></a></dt>
<dd><p>Get orbital projected DOS of a particular 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> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Site in Structure associated with CompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[OrbitalType, Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos">
<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L735-L759"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
<dd><p>Get the t2g/e_g projected DOS for a particular 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> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Site in Structure associated with CompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Summed e_g and t2g DOS for the site.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[Literal[“e_g”, “t2g”], Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos">
<span class="sig-name descname"><span class="pre">get_spd_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 class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L761-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
<dd><p>Get orbital projected DOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[OrbitalType, Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge">
<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</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">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</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">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1143-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
<dd><p>Get the orbital-projected upper band edge.</p>
<p>The definition by Xin et al. Phys. Rev. B, 89, 115114 (2014) is used,
which is the highest peak position of the Hilbert transform of
the orbital-projected DOS.</p>
<p>“elements” and “sites” cannot be used together.</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>band</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><em>OrbitalType</em></a>) – Orbital to get the band center of (default is d-band).</p></li>
<li><p><strong>elements</strong> (<em>list</em><em>[</em><em>SpeciesLike</em><em>]</em>) – Elements to get the band center of.</p></li>
<li><p><strong>sites</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Sites to get the band center of.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin channel to use. Both spin channels will be combined by default.</p></li>
<li><p><strong>erange</strong> (<em>tuple</em><em>(</em><em>min</em><em>, </em><em>max</em><em>)</em>) – The energy range to consider, with respect to the
Fermi level. Default to None for all energies.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Upper band edge in eV, often denoted epsilon_u.</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 property">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.spin_polarization">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization" title="Link to this definition"></a></dt>
<dd><p>Spin polarization at Fermi level.</p>
<p class="rubric">Examples</p>
<p>See Sanvito et al., DOI: 10.1126/sciadv.1602241 for an example usage.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>Spin polarization in range [0, 1], will return NaN</dt><dd><p>if spin polarization is ill-defined (e.g. for insulator).
None if the calculation is not spin-polarized.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float | None</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</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">float</span><span class="p"><span class="pre">]</span></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">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L37-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
<dl class="simple">
<dt>(Work in progress) Replacement of basic DOS object.</dt><dd><p>All other DOS objects are extended versions of this.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.energies" title="Link to this definition"></a></dt>
<dd><p>Energies.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.densities">
<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.densities" title="Link to this definition"></a></dt>
<dd><p>Spin densities,
e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</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>energies</strong> (<em>Sequence</em><em>[</em><em>float</em><em>]</em>) – The Energies.</p></li>
<li><p><strong>densities</strong> (<em>NDArray</em>) – A Nx1 or Nx2 array. If former, it is
interpreted as a Spin.up only density. Otherwise, the first column
is interpreted as Spin.up and the other Spin.down.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.XLABEL">
<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.XLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.YLABEL">
<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Density'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.YLABEL" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_cbm_vbm">
<span class="sig-name descname"><span class="pre">get_cbm_vbm</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L124-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm" title="Link to this definition"></a></dt>
<dd><p>Expects a DOS object and finds the CBM and VBM eigenvalues,
using interpolation to determine the points at which the
DOS crosses the threshold <cite>tol</cite>.</p>
<p><cite>tol</cite> may need to be increased for systems with noise/disorder.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the gap:
- None: In the summed DOS.
- Up: In the spin up channel.
- Down: In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Energies in eV corresponding to the CBM and VBM.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_gap">
<span class="sig-name descname"><span class="pre">get_gap</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L146-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_gap" title="Link to this definition"></a></dt>
<dd><p>Expects a DOS object and finds the band gap, using the determined
VBM and CBM eigenvalues.</p>
<p><cite>tol</cite> may need to be increased for systems with noise/disorder.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the gap:
- None: In the summed DOS.
- Up: In the spin up channel.
- Down: In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Gap in eV.</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.electronic_structure.dos.DOS.get_interpolated_gap">
<span class="sig-name descname"><span class="pre">get_interpolated_gap</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L77-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap" title="Link to this definition"></a></dt>
<dd><p>Find the interpolated band gap.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the gap:
- None: In the summed DOS.
- Up: In the spin up channel.
- Down: In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Energies in eV corresponding to the</dt><dd><p>band gap, CBM and VBM.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, float, float]</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</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">float</span><span class="p"><span class="pre">]</span></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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_vol</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L168-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos" 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.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.energies" title="Link to this definition"></a></dt>
<dd><p>Energies.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.densities">
<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.densities" title="Link to this definition"></a></dt>
<dd><p>Spin densities,
e.g. {Spin.up: DOS_up, Spin.down: DOS_down}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</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>efermi</strong> (<em>float</em>) – The Fermi level.</p></li>
<li><p><strong>energies</strong> (<em>Sequence</em><em>[</em><em>float</em><em>]</em>) – Energies.</p></li>
<li><p><strong>densities</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – The density of states for each Spin.</p></li>
<li><p><strong>norm_vol</strong> (<em>float</em><em> | </em><em>None</em>) – The volume used to normalize the DOS.
Defaults to 1 if None which will not perform any normalization.
If None, the result will be in unit of states/eV,
otherwise will be in states/eV/Angstrom^3.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L381-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of Dos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L372-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get Dos from a dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_cbm_vbm">
<span class="sig-name descname"><span class="pre">get_cbm_vbm</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L328-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm" title="Link to this definition"></a></dt>
<dd><p>Expects a DOS object and finds the CBM and VBM eigenvalues,
using interpolation to determine the points at which the
DOS crosses the threshold <cite>tol</cite>.</p>
<p><cite>tol</cite> may need to be increased for systems with noise/disorder.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the gap:
None - In the summed DOS.
Up - In the spin up channel.
Down - In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Energies in eV corresponding to the CBM and VBM.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_densities">
<span class="sig-name descname"><span class="pre">get_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L233-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_densities" title="Link to this definition"></a></dt>
<dd><p>Get the DOS for a particular spin.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a>) – Spin.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>The DOS for the particular spin. Or the sum of both spins</dt><dd><p>if Spin is None.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_gap">
<span class="sig-name descname"><span class="pre">get_gap</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L350-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_gap" title="Link to this definition"></a></dt>
<dd><p>Find the band gap.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the band gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the band gap:
None - In the summed DOS.
Up - In the spin up channel.
Down - In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Band gap in eV.</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.electronic_structure.dos.Dos.get_interpolated_gap">
<span class="sig-name descname"><span class="pre">get_interpolated_gap</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">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</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">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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">Tuple3Floats</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L280-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap" title="Link to this definition"></a></dt>
<dd><p>Find the interpolated band gap.</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>tol</strong> (<em>float</em>) – Tolerance in occupations for determining the band gap.</p></li>
<li><p><strong>abs_tol</strong> (<em>bool</em>) – Use absolute (True) or relative (False) tolerance.</p></li>
<li><p><strong>spin</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em> | </em><em>None</em>) – Find the gap:
None - In the summed DOS.
Up - In the spin up channel.
Down - In the spin down channel.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Energies in eV corresponding to the</dt><dd><p>band gap, CBM and VBM.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[float, float, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.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">energy</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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L267-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value" title="Link to this definition"></a></dt>
<dd><p>Get interpolated density for a particular energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>energy</strong> (<em>float</em>) – Energy to return the density for.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Density for energy for each spin.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.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">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities" title="Link to this definition"></a></dt>
<dd><p>Get the the DOS with a Gaussian smearing.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>sigma</strong> (<em>float</em>) – Standard deviation of Gaussian smearing.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>NDArray}: Gaussian-smeared DOS by spin.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>{Spin</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosFingerprint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</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">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin_width</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L619-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>Represents a Density of States (DOS) fingerprint.</p>
<p>This named tuple is used to store information related to the Density of States (DOS)
in a material. It includes the energies, densities, type, number of bins, and bin width.</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>energies</strong> – The energy values associated with the DOS.</p></li>
<li><p><strong>densities</strong> – The corresponding density values for each energy.</p></li>
<li><p><strong>fp_type</strong> – The type of DOS fingerprint.</p></li>
<li><p><strong>n_bins</strong> – The number of bins used in the fingerprint.</p></li>
<li><p><strong>bin_width</strong> – The width of each bin in the DOS fingerprint.</p></li>
</ul>
</dd>
</dl>
<p>Create new instance of DosFingerprint(energies, densities, fp_type, n_bins, bin_width)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.bin_width">
<span class="sig-name descname"><span class="pre">bin_width</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/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.bin_width" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.densities">
<span class="sig-name descname"><span class="pre">densities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.densities" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.energies" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.fp_type">
<span class="sig-name descname"><span class="pre">fp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.fp_type" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DosFingerprint.n_bins">
<span class="sig-name descname"><span class="pre">n_bins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DosFingerprint.n_bins" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FermiDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></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="n"><span class="pre">nelecs</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">bandgap</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L392-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Relate the density of states, doping levels
(i.e. carrier concentrations) and corresponding Fermi levels.</p>
<p>A negative doping concentration indicates the majority carriers are
electrons (N-type); a positive doping concentration indicates holes
are the majority carriers (P-type).</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>dos</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><em>Dos</em></a>) – Pymatgen Dos object.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – A structure. If None, the Structure
of the Dos will be used. If the Dos does not have an
associated Structure, an ValueError will be raised.</p></li>
<li><p><strong>nelecs</strong> (<em>float</em>) – The number of electrons included in the energy range of
Dos. It is used for normalizing the DOS. Default None to
the total number of electrons in the structure.</p></li>
<li><p><strong>bandgap</strong> (<em>float</em>) – If not None, the energy values are scissored so that
the electronic band gap matches this value.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L606-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-serializable dict representation of FermiDos.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L596-L604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get FermiDos object from a dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_doping">
<span class="sig-name descname"><span class="pre">get_doping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fermi_level</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</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">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L461-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping" title="Link to this definition"></a></dt>
<dd><p>Calculate the doping (majority carrier concentration) at a given
Fermi level and temperature. A simple Left Riemann sum is used for
integrating the density of states over energy & equilibrium Fermi-Dirac
distribution.</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>fermi_level</strong> (<em>float</em>) – The Fermi level in eV.</p></li>
<li><p><strong>temperature</strong> (<em>float</em>) – The temperature in Kelvin.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>The doping concentration in units of 1/cm^3. Negative values</dt><dd><p>indicate that the majority carriers are electrons (N-type),
whereas positive values indicates the majority carriers are holes
(P-type).</p>
</dd>
</dl>
</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.electronic_structure.dos.FermiDos.get_fermi">
<span class="sig-name descname"><span class="pre">get_fermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</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>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</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">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</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">8</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L492-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi" title="Link to this definition"></a></dt>
<dd><p>Find the Fermi level at which the doping concentration at the given
temperature (T) is equal to concentration. An algorithm is used
where the relative error is minimized by calculating the doping at a
grid which continually becomes finer.</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>concentration</strong> (<em>float</em>) – The doping concentration in 1/cm^3. Negative
values represent N-type doping and positive values represent P-type.</p></li>
<li><p><strong>temperature</strong> (<em>float</em>) – The temperature in Kelvin.</p></li>
<li><p><strong>rtol</strong> (<em>float</em>) – The maximum acceptable relative error.</p></li>
<li><p><strong>nstep</strong> (<em>int</em>) – The number of steps checked around a given Fermi level.</p></li>
<li><p><strong>step</strong> (<em>float</em>) – The initial Energy step length when searching.</p></li>
<li><p><strong>precision</strong> (<em>int</em>) – The decimal places of calculated Fermi level.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If the Fermi level cannot be found.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>The Fermi level in eV. Note that this is different from</dt><dd><p>the default Dos.efermi.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated">
<span class="sig-name descname"><span class="pre">get_fermi_interextrapolated</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn</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">c_ref</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">10000000000.0</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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L535-L594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated" title="Link to this definition"></a></dt>
<dd><p>Similar to get_fermi method except that when it fails to converge, an
interpolated or extrapolated Fermi level is returned, with the assumption
that the Fermi level changes linearly with log(abs(concentration)),
and therefore must be used with caution.</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>concentration</strong> (<em>float</em>) – The doping concentration in 1/cm^3. Negative
value represents N-type doping and positive value represents P-type.</p></li>
<li><p><strong>temperature</strong> (<em>float</em>) – The temperature in Kelvin.</p></li>
<li><p><strong>warn</strong> (<em>bool</em>) – Whether to give a warning the first time the Fermi level
cannot be found.</p></li>
<li><p><strong>c_ref</strong> (<em>float</em>) – A doping concentration where get_fermi returns a
value without error for both c_ref and -c_ref.</p></li>
<li><p><strong>**kwargs</strong> – Keyword arguments passed to the get_fermi function.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The possibly interpolated or extrapolated Fermi level.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</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><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1408-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">CompleteDos</span></code></a></p>
<p>Extended CompleteDos for LOBSTER.</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>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure associated with this DOS.</p></li>
<li><p><strong>total_dos</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><em>Dos</em></a>) – Total DOS for the structure.</p></li>
<li><p><strong>pdoss</strong> (<em>dict</em>) – The PDOSs supplied as {Site: {Orbital: {Spin: Densities}}}.</p></li>
<li><p><strong>normalize</strong> (<em>bool</em>) – Whether to normalize the DOS by the volume of
the structure. If True, the units of the DOS are states/eV/Angstrom^3.
Otherwise, the units are states/eV.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1506-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
<dd><p>Get LobsterCompleteDos from a dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos">
<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</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">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><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1484-L1504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
<dd><p>Get element and s/p/d projected DOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>el</strong> (<em>SpeciesLike</em>) – Element associated with LobsterCompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Dos, OrbitalType.p: Dos, OrbitalType.d: Dos}</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict of {OrbitalType.s</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos">
<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1411-L1429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
<dd><p>Get the DOS for a particular orbital of a particular site.</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>site</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Site in Structure associated with LobsterCompleteDos.</p></li>
<li><p><strong>orbital</strong> (<em>str</em>) – <p>Principal quantum number and orbital, e.g. “4s”.
Possible orbitals are: “s”, “p_y”, “p_z”, “p_x”, “d_xy”, “d_yz”, “d_z^2”,</p>
<blockquote>
<div><p>”d_xz”, “d_x^2-y^2”, “f_y(3x^2-y^2)”, “f_xyz”,
“f_yz^2”, “f_z^3”, “f_xz^2”, “f_z(x^2-y^2)”, “f_x(x^2-3y^2)”.</p>
</div></blockquote>
<dl class="simple">
<dt>In contrast to the Cohpcar and the Cohplist objects,</dt><dd><p>the strings from the LOBSTER files are used.</p>
</dd>
</dl>
</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>DOS of an orbital of a specific 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.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos">Dos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos">
<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</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.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</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">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'e_g'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'t2g'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1431-L1461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
<dd><p>Get the t2g/e_g projected DOS for a particular 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> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a>) – Site in Structure associated with LobsterCompleteDos.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Summed e_g and t2g DOS for the site.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[Literal[“e_g”, “t2g”], Dos]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos">
<span class="sig-name descname"><span class="pre">get_spd_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 class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1463-L1482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
<dd><p>Get orbital projected DOS.</p>
<p>For example, if 3s and 4s are included in the basis of some element,
they will be both summed in the orbital 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>{orbital</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.add_densities">
<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</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><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</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"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1520-L1533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
<dd><p>Sum two DOS along each spin channel.</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>density1</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – First DOS.</p></li>
<li><p><strong>density2</strong> (<em>dict</em><em>[</em><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Second DOS.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>dict[Spin, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.f0">
<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</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></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/v2025.1.24/src/pymatgen/core/../electronic_structure/dos.py#L1544-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
<dd><p>Fermi-Dirac distribution function.</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>E</strong> (<em>float</em>) – Energy in eV.</p></li>
<li><p><strong>fermi</strong> (<em>float</em>) – The Fermi level in eV.</p></li>
<li><p><strong>T</strong> (<em>float</em>) – The temperature in kelvin.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Fermi-Dirac occupation probability at energy E.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.electronic_structure.plotter">
<span id="pymatgen-electronic-structure-plotter-module"></span><h2>pymatgen.electronic_structure.plotter module<a class="headerlink" href="#module-pymatgen.electronic_structure.plotter" title="Link to this heading"></a></h2>
<p>This module implements plotter for DOS and band structure.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</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">'elements'</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">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</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">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</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">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</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">egrid_interval</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">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</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">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</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">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</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">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</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">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L2259-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A joint, aligned band structure and density of states plot. Contributions
from Jan Pohls as well as the online example from Germain Salvato-Vallverdu:
<a class="reference external" href="https://gvallver.perso.univ-pau.fr/?p=587">https://gvallver.perso.univ-pau.fr/?p=587</a>.</p>
<p>Instantiate plotter settings.</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>bs_projection</strong> (<em>'elements'</em><em> | </em><em>None</em>) – Whether to project the bands onto elements.</p></li>
<li><p><strong>dos_projection</strong> (<em>str</em>) – “elements”, “orbitals”, or None</p></li>
<li><p><strong>vb_energy_range</strong> (<em>float</em>) – energy in eV to show of valence bands</p></li>
<li><p><strong>cb_energy_range</strong> (<em>float</em>) – energy in eV to show of conduction bands</p></li>
<li><p><strong>fixed_cb_energy</strong> (<em>bool</em>) – If true, the cb_energy_range will be interpreted
as constant (i.e., no gap correction for cb energy)</p></li>
<li><p><strong>egrid_interval</strong> (<em>float</em>) – interval for grid marks</p></li>
<li><p><strong>font</strong> (<em>str</em>) – font family</p></li>
<li><p><strong>axis_fontsize</strong> (<em>float</em>) – font size for axis</p></li>
<li><p><strong>tick_fontsize</strong> (<em>float</em>) – font size for axis tick labels</p></li>
<li><p><strong>legend_fontsize</strong> (<em>float</em>) – font size for legends</p></li>
<li><p><strong>bs_legend</strong> (<em>str</em>) – matplotlib string location for legend or None</p></li>
<li><p><strong>dos_legend</strong> (<em>str</em>) – matplotlib string location for legend or None</p></li>
<li><p><strong>rgb_legend</strong> (<em>bool</em>) – (T/F) whether to draw RGB triangle/bar for element proj.</p></li>
<li><p><strong>fig_size</strong> (<em>tuple</em>) – dimensions of figure size (width, height)</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot">
<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</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">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L2316-L2589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot 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>bs</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><em>BandStructureSymmLine</em></a>) – the bandstructure to plot. Projection
data must exist for projected plots.</p></li>
<li><p><strong>dos</strong> (<a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><em>Dos</em></a>) – the Dos to plot. Projection data must exist (i.e.,
CompleteDos) for projected plots.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib axes for the band structure and DOS, resp.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes | tuple[plt.Axes, plt.Axes]</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L295-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Plot or get data to facilitate the plotting of band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>bs</strong> – A BandStructureSymmLine object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.add_bs">
<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><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"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L340-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
<dd><p>Add bands objects to the BSPlotter.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data">
<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L422-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
<dd><p>Get the data nicely formatted for a plot.</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>zero_to_efermi</strong> – Automatically set the Fermi level as the plot’s origin (i.e. subtract E_f).
Defaults to True.</p></li>
<li><p><strong>bs</strong> – the bandstructure to get the data from. If not provided, the first
one in the self._bs list will be used.</p></li>
<li><p><strong>bs_ref</strong> – is the bandstructure of reference when a rescale of the distances
is need to plot multiple bands</p></li>
<li><p><strong>split_branches</strong> – if True distances and energies are split according to the
branches. If False distances and energies are split only where branches
are discontinuous (reducing the number of lines to plot).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A dictionary of the following format:
ticks: A dict with the ‘distances’ at which there is a kpoint (the
x axis) and the labels (None if no label).
energy: A dict storing bands for spin up and spin down data
{Spin:[np.array(nb_bands,kpoints),…]} as a list of discontinuous kpath
of energies. The energy of multiple continuous branches are stored together.
vbm: A list of tuples (distance,energy) marking the vbms. The
energies are shifted with respect to the Fermi level is the
option has been selected.
cbm: A list of tuples (distance,energy) marking the cbms. The
energies are shifted with respect to the Fermi level is the
option has been selected.
lattice: The reciprocal lattice.
zero_energy: This is the energy used as zero for the plot.
band_gap:A string indicating the band gap and its nature (empty if
it’s a metal).
is_metal: True if the band structure is metallic (i.e., there is at
least one band crossing the Fermi level).</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_plot">
<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L594-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib object for the bandstructures plot.
Multiple bandstructure objs are plotted together if they have the
same high symm path.</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>zero_to_efermi</strong> – Automatically set the Fermi level as the plot’s origin (i.e. subtract E_f).
Defaults to True.</p></li>
<li><p><strong>ylim</strong> – Specify the y-axis (energy) limits; by default None let
the code choose. It is vbm-4 and cbm+4 if insulator
efermi-10 and efermi+10 if metal</p></li>
<li><p><strong>smooth</strong> (<em>bool</em><em> or </em><em>list</em><em>(</em><em>bools</em><em>)</em>) – interpolates the bands by a spline cubic.
A single bool values means to interpolate all the bandstructure objs.
A list of bools allows to select the bandstructure obs to interpolate.</p></li>
<li><p><strong>vbm_cbm_marker</strong> (<em>bool</em>) – if True, a marker is added to the vbm and cbm.</p></li>
<li><p><strong>smooth_tol</strong> (<em>float</em>) – tolerance for fitting spline to band data.
Default is None such that no tolerance will be used.</p></li>
<li><p><strong>smooth_k</strong> (<em>int</em>) – degree of splines 1<k<5</p></li>
<li><p><strong>smooth_np</strong> (<em>int</em>) – number of interpolated points per each branch.</p></li>
<li><p><strong>bs_labels</strong> – labels for each band for the plot legend.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks">
<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L773-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
<dd><p>Get all ticks and labels for a band structure plot.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary with ‘distance’: a list of distance at which
ticks should be set and ‘label’: a list of label for each of those
ticks.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old">
<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L811-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
<dd><p>Get all ticks and labels for a band structure plot.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A dictionary with ‘distance’: a list of distance at which
ticks should be set and ‘label’: a list of label for each of those
ticks.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin">
<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L896-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
<dd><p>Plot the Brillouin zone.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>A matplotlib figure object with the Brillouin zone.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>plt.Figure</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_compare">
<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L850-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
<dd><p>Plot two band structure for comparison. One is in red the other in blue
(no difference in spins). The two band structures need to be defined
on the same symmetry lines! and the distance between symmetry lines is
the one of the band structure used to build the BSPlotter.</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_plotter</strong> – Another band structure object defined along the same symmetry lines</p></li>
<li><p><strong>legend</strong> – True to add a legend to the plot</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib Axes object with both band structures</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.save_plot">
<span class="sig-name descname"><span class="pre">save_plot</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></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L759-L771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
<dd><p>Save matplotlib plot to a file.</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>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits.</p></li>
<li><p><strong>zero_to_efermi</strong> – Automatically set the Fermi level as the plot’s origin (i.e. subtract E - E_f).
Defaults to True.</p></li>
<li><p><strong>smooth</strong> – Cubic spline interpolation of the bands.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.show">
<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L743-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
<dd><p>Show the plot using matplotlib.</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>zero_to_efermi</strong> – Set the Fermi level as the plot’s origin
(i.e. subtract E_f). Defaults to True.</p></li>
<li><p><strong>ylim</strong> – Specify the y-axis (energy) limits; by default None let
the code choose. It is vbm-4 and cbm+4 if insulator
efermi-10 and efermi+10 if metal</p></li>
<li><p><strong>smooth</strong> – interpolates the bands by a spline cubic</p></li>
<li><p><strong>smooth_tol</strong> (<em>float</em>) – tolerance for fitting spline to band data.
Default is None such that no tolerance will be used.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L917-L2256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="pymatgen.electronic_structure.plotter.BSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSPlotter</span></code></a></p>
<p>Plot or get data to facilitate plotting of projected
band structure along orbitals, elements or sites.</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>bs</strong> – A BandStructureSymmLine object with projections</p></li>
<li><p><strong>calculation.</strong> (<em>e.g. from a VASP</em>)</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots">
<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</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">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">vbm_cbm_marker</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">band_linewidth</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">1.0</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L1097-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
<dd><p>Generate a plot with subplots for different elements.</p>
<p>The blue and red colors are for spin up and spin down
The size of the dot in the plot corresponds to the value
for the specific point.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl class="simple">
<dt>2x2 array of plt.Axes with different</dt><dd><p>subplots for each projection.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>np.ndarray[plt.Axes]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color">
<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</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">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</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">band_linewidth</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">3</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L1195-L1289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
<dd><p>Generate a pyplot plot where the band structure
line color depends on the element of the band. where each
element is associated with red, green or blue.</p>
<p>The method can only deal with binary and ternary compounds.</p>
<p>Spin up and spin down are differentiated by a ‘-’ and a ‘–’ line.</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>zero_to_efermi</strong> – set the Fermi level as the plot’s origin
(i.e. subtract E_f). Defaults to True.</p></li>
<li><p><strong>elt_ordered</strong> – A list of ordered Elements.
The first one is red, second green, last blue.</p></li>
<li><p><strong>band_linewidth</strong> (<em>float</em>) – width of the line.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>RuntimeError</strong> – if the band structure is None.</p></li>
<li><p><strong>ValueError</strong> – if the number of elements is not 2 or 3.</p></li>
</ul>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>a pyplot object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots">
<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</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">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</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">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">vbm_cbm_marker</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">band_linewidth</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">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</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">15.0</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L976-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
<dd><p>Generate a plot with subplots for each element-orbital pair.</p>
<p>The orbitals are named as in the FATBAND file, e.g. “2p” or “2p_x”.</p>
<p>he blue and red colors are for spin up and spin down
The size of the dot in the plot corresponds to the value
for the specific point.</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>dictio</strong> – The element and orbitals you want a projection on. The
format is {Element: [<a href="#id8"><span class="problematic" id="id9">*</span></a>Orbitals]} for instance
{“Cu”:[“d”, “s”], “O”:[“p”]} will yield projections for
Cu on d and s orbitals and oxygen on p.</p></li>
<li><p><strong>zero_to_efermi</strong> – Set the Fermi level as the plot’s origin
(i.e. subtract E_f). Defaults to True.</p></li>
<li><p><strong>ylim</strong> – The y-axis limits. Defaults to None.</p></li>
<li><p><strong>vbm_cbm_marker</strong> (<em>bool</em>) – Add markers for the VBM and CBM. Defaults to False.</p></li>
<li><p><strong>band_linewidth</strong> (<em>float</em>) – The width of the lines. Defaults to 1.0.</p></li>
<li><p><strong>marker_size</strong> (<em>float</em>) – The size of the markers. Defaults to 15.0.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb">
<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L1581-L1763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
<dd><p>Return a plot composed of subplots for different atoms and orbitals (subshell
orbitals such as ‘s’, ‘p’, ‘d’ and ‘f’ defined by azimuthal quantum numbers l = 0,
1, 2 and 3, respectively or individual orbitals like ‘px’, ‘py’ and ‘pz’ defined
by magnetic quantum numbers m = -1, 1 and 0, respectively). This is an extension
of “get_projected_plots_dots” method.</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>dictio</strong> – The elements and the orbitals you need to project on. The
format is {Element:[Orbitals]}, for instance:
{‘Cu’:[‘dxy’,’s’,’px’],’O’:[‘px’,’py’,’pz’]} will give projections for Cu on
orbitals dxy, s, px and for O on orbitals px, py, pz. If you want to sum over all
individual orbitals of subshell orbitals, for example, ‘px’, ‘py’ and ‘pz’ of O,
just simply set {‘Cu’:[‘dxy’,’s’,’px’],’O’:[‘p’]} and set sum_morbs (see
explanations below) as {‘O’:[p],…}. Otherwise, you will get an error.</p></li>
<li><p><strong>dictpa</strong> – The elements and their sites (defined by site numbers) you
need to project on. The format is {Element: [Site numbers]}, for instance:
{‘Cu’:[1,5],’O’:[3,4]} will give projections for Cu on site-1 and on site-5, O on
site-3 and on site-4 in the cell. The correct site numbers of atoms are consistent
with themselves in the structure computed. Normally, the structure should be totally
similar with POSCAR file, however, sometimes VASP can rotate or translate the cell.
Thus, it would be safe if using Vasprun class to get the final_structure and as a
result, correct index numbers of atoms.</p></li>
<li><p><strong>sum_atoms</strong> – Sum projection of the similar atoms together (e.g.: Cu
on site-1 and Cu on site-5). The format is {Element: [Site numbers]}, for instance:
{‘Cu’: [1,5], ‘O’: [3,4]} means summing projections over Cu on site-1 and Cu on
site-5 and O on site-3 and on site-4. If you do not want to use this functional,
just turn it off by setting sum_atoms = None.</p></li>
<li><p><strong>sum_morbs</strong> – Sum projections of individual orbitals of similar atoms
together (e.g.: ‘dxy’ and ‘dxz’). The format is {Element: [individual orbitals]},
for instance: {‘Cu’: [‘dxy’, ‘dxz’], ‘O’: [‘px’, ‘py’]} means summing projections
over ‘dxy’ and ‘dxz’ of Cu and ‘px’ and ‘py’ of O. If you do not want to use this
functional, just turn it off by setting sum_morbs = None.</p></li>
<li><p><strong>zero_to_efermi</strong> – Automatically set the Fermi level as the plot’s origin (i.e. subtract E_f).
Defaults to True.</p></li>
<li><p><strong>ylim</strong> – The y-axis limit. Defaults to None.</p></li>
<li><p><strong>vbm_cbm_marker</strong> – Whether to plot points to indicate valence band maxima and conduction
band minima positions. Defaults to False.</p></li>
<li><p><strong>selected_branches</strong> – The index of symmetry lines you chose for
plotting. This can be useful when the number of symmetry lines (in KPOINTS file) are
manny while you only want to show for certain ones. The format is [index of line],
for instance: [1, 3, 4] means you just need to do projection along lines number 1, 3
and 4 while neglecting lines number 2 and so on. By default, this is None type and
all symmetry lines will be plotted.</p></li>
<li><p><strong>w_h_size</strong> – This variable help you to control the width and height
of figure. By default, width = 12 and height = 8 (inches). The width/height ratio is
kept the same for subfigures and the size of each depends on how many number of
subfigures are plotted.</p></li>
<li><p><strong>num_column</strong> – This variable help you to manage how the subfigures are
arranged in the figure by setting up the number of columns of subfigures. The value
should be an int number. For example, num_column = 3 means you want to plot
subfigures in 3 columns. By default, num_column = None and subfigures are aligned in
2 columns.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A pyplot object with different subfigures for different projections.
The blue and red colors lines are bands
for spin up and spin down. The green and cyan dots are projections
for spin up and spin down. The bigger
the green or cyan dots in the projected band structures, the higher
character for the corresponding elements
and orbitals. List of individual orbitals and their numbers (set up
by VASP and no special meaning):
s = 0; py = 1 pz = 2 px = 3; dxy = 4 dyz = 5 dz2 = 6 dxz = 7 dx2 = 8;
f_3 = 9 f_2 = 10 f_1 = 11 f0 = 12 f1 = 13 f2 = 14 f3 = 15</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L2848-L3768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Plot Boltztrap data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>bz</strong> – a BoltztrapAnalyzer object.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers">
<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3724-L3745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
<dd><p>Plot the carrier concentration in function of Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>temp</strong> – the temperature</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu">
<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L2955-L3012"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
<dd><p>Plot respect to the chemical potential of the Fermi surface complexity
factor calculated as explained in Ref.
Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
from ab initio band structure calculations.
npj Computational Materials 3, 8 (2017).</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>output</strong> – ‘average’ returns the complexity factor calculated using the average
of the three diagonal components of the seebeck and conductivity tensors.
‘tensor’ returns the complexity factor respect to the three
diagonal components of seebeck and conductivity tensors.</p></li>
<li><p><strong>temps</strong> – list of temperatures of calculated seebeck and conductivity.</p></li>
<li><p><strong>Lambda</strong> – fitting parameter used to model the scattering (0.5 means constant
relaxation time).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop">
<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3482-L3538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
<dd><p>Plot the conductivity in function of doping levels for different
temperatures.</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>temps</strong> – the default ‘all’ plots all the temperatures in the analyzer.
Specify a list of temperatures if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu">
<span class="sig-name descname"><span class="pre">plot_conductivity_mu</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><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</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-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</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">float</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3049-L3085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
<dd><p>Plot the conductivity in function of Fermi level. Semi-log plot.</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> (<em>float</em>) – the temperature</p></li>
<li><p><strong>output</strong> (<em>str</em>) – “eig” or “average”</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – A relaxation time in s. Defaults to 1e-14 and the plot is in
units of relaxation time</p></li>
<li><p><strong>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – a 2-tuple of min and max fermi energy. Defaults to (0, band gap)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp">
<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3212-L3268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
<dd><p>Plot the conductivity in function of temperature for different doping levels.</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>doping</strong> (<em>str</em>) – the default ‘all’ plots all the doping levels in the analyzer.
Specify a list of doping levels if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos">
<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3711-L3722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
<dd><p>Plot dos.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>sigma</strong> – a smearing</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop">
<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3657-L3709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
<dd><p>Plot the average effective mass in function of doping levels
for different temperatures.</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>temps</strong> – the default ‘all’ plots all the temperatures in the analyzer.
Specify a list of temperatures if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp">
<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3385-L3431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
<dd><p>Plot the average effective mass in function of temperature
for different doping levels.</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>doping</strong> (<em>str</em>) – the default ‘all’ plots all the doping levels in the analyzer.
Specify a list of doping levels if you want to plot only some.</p></li>
<li><p><strong>output</strong> (<em>'average'</em><em> | </em><em>'eigs'</em>) – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib Axes object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers">
<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3747-L3768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
<dd><p>Plot the Hall carrier concentration in function of Fermi level.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>temp</strong> – the temperature</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop">
<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3540-L3596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
<dd><p>Plot the Power Factor in function of doping levels for different temperatures.</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>temps</strong> – the default ‘all’ plots all the temperatures in the analyzer.
Specify a list of temperatures if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu">
<span class="sig-name descname"><span class="pre">plot_power_factor_mu</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><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</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-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</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">float</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3087-L3124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
<dd><p>Plot the power factor in function of Fermi level. Semi-log plot.</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> (<em>float</em>) – the temperature</p></li>
<li><p><strong>output</strong> (<em>str</em>) – “eig” or “average”</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – A relaxation time in s. Defaults to 1e-14 and the plot is in
units of relaxation time</p></li>
<li><p><strong>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – a 2-tuple of min and max fermi energy. Defaults to (0, band gap)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp">
<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3270-L3325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
<dd><p>Plot the Power Factor in function of temperature for different doping levels.</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>doping</strong> (<em>str</em>) – the default ‘all’ plots all the doping levels in the analyzer.
Specify a list of doping levels if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop">
<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3433-L3480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
<dd><p>Plot the Seebeck in function of doping levels for different temperatures.</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>temps</strong> – the default ‘all’ plots all the temperatures in the analyzer.
Specify a list of temperatures if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu">
<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L2895-L2953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
<dd><p>Plot respect to the chemical potential of the Seebeck effective mass
calculated as explained in Ref.
Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
from ab initio band structure calculations.
npj Computational Materials 3, 8 (2017).</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>output</strong> – ‘average’ returns the seebeck effective mass calculated
using the average of the three diagonal components of the
seebeck tensor. ‘tensor’ returns the seebeck effective mass
respect to the three diagonal components of the seebeck tensor.</p></li>
<li><p><strong>temps</strong> – list of temperatures of calculated seebeck.</p></li>
<li><p><strong>Lambda</strong> – fitting parameter used to model the scattering (0.5 means
constant relaxation time).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu">
<span class="sig-name descname"><span class="pre">plot_seebeck_mu</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><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</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">float</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3014-L3047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
<dd><p>Plot the seebeck coefficient in function of Fermi level.</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> (<em>float</em>) – the temperature</p></li>
<li><p><strong>output</strong> (<em>str</em>) – “eig” or “average”</p></li>
<li><p><strong>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – a 2-tuple of min and max fermi energy. Defaults to (0, band gap)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp">
<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3163-L3210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
<dd><p>Plot the Seebeck coefficient in function of temperature for different
doping levels.</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>doping</strong> (<em>str</em>) – the default ‘all’ plots all the doping levels in the analyzer.
Specify a list of doping levels if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop">
<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3598-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
<dd><p>Plot the figure of merit zT in function of doping levels for different
temperatures.</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>temps</strong> – the default ‘all’ plots all the temperatures in the analyzer.
Specify a list of temperatures if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu">
<span class="sig-name descname"><span class="pre">plot_zt_mu</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><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</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">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</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-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</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">float</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">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3126-L3161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
<dd><p>Plot the ZT as function of Fermi level.</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> (<em>float</em>) – the temperature</p></li>
<li><p><strong>output</strong> (<em>str</em>) – “eig” or “average”</p></li>
<li><p><strong>relaxation_time</strong> (<em>float</em>) – A relaxation time in s. Defaults to 1e-14 and the plot is in
units of relaxation time</p></li>
<li><p><strong>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – a 2-tuple of min and max fermi energy. Defaults to (0, band gap)</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib axes object</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp">
<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</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">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></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">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3327-L3383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
<dd><p>Plot the figure of merit zT in function of temperature for different doping levels.</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>doping</strong> (<em>str</em>) – the default ‘all’ plots all the doping levels in the analyzer.
Specify a list of doping levels if you want to plot only some.</p></li>
<li><p><strong>output</strong> – with ‘average’ you get an average of the three directions
with ‘eigs’ you get all the three directions.</p></li>
<li><p><strong>relaxation_time</strong> – specify a constant relaxation time value</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – if output is not ‘average’ or ‘eigs’</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>a matplotlib object</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3771-L3998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap
populations (COOPs). It is modeled after the DosPlotter 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>zero_at_efermi</strong> – Whether to shift all populations to have zero
energy at the Fermi level. Defaults to True.</p></li>
<li><p><strong>are_coops</strong> – Switch to indicate that these are COOPs, not COHPs.
Defaults to False for COHPs.</p></li>
<li><p><strong>are_cobis</strong> – Switch to indicate that these are COBIs or multi-center COBIs, not COHPs/COOPs.
Defaults to False for COHPs.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp">
<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</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/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3791-L3807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
<dd><p>Add a COHP for plotting.</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>label</strong> – Label for the COHP. Must be unique.</p></li>
<li><p><strong>cohp</strong> – COHP object.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict">
<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3809-L3820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
<dd><p>Add a dictionary of COHPs with an optional sorting function
for the keys.</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>cohp_dict</strong> – dict of the form {label: Cohp}</p></li>
<li><p><strong>key_sort_func</strong> – function used to sort the cohp_dict keys.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict">
<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3822-L3831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
<dd><p>Get the added COHPs as a json-serializable dict. Note that if you
have specified smearing for the COHP plot, the populations returned
will be the smeared and not the original populations.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dict of COHP data of the form {label: {“efermi”: efermi,
“energies”: …, “COHP”: {Spin.up: …}, “ICOHP”: …}}.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_plot">
<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3833-L3973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot showing the COHP.</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>xlim</strong> – Specifies the x-axis limits. Defaults to None for
automatic determination.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits. Defaults to None for
automatic determination.</p></li>
<li><p><strong>plot_negative</strong> – It is common to plot -COHP(E) so that the
sign means the same for COOPs and COHPs. Defaults to None
for automatic determination: If are_coops is True, this
will be set to False, else it will be set to True.</p></li>
<li><p><strong>integrated</strong> – Switch to plot ICOHPs. Defaults to False.</p></li>
<li><p><strong>invert_axes</strong> – Put the energies onto the y-axis, which is
common in chemistry.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A matplotlib object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.save_plot">
<span class="sig-name descname"><span class="pre">save_plot</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></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3975-L3986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
<dd><p>Save matplotlib plot to a file.</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>filename</strong> (<em>str</em>) – File name to write to. Must include extension to specify image format.</p></li>
<li><p><strong>xlim</strong> – Specifies the x-axis limits. Defaults to None for
automatic determination.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits. Defaults to None for
automatic determination.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.show">
<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L3988-L3998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
<dd><p>Show the plot using matplotlib.</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>xlim</strong> – Specifies the x-axis limits. Defaults to None for
automatic determination.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits. Defaults to None for
automatic determination.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</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">stack</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">sigma</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L51-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Plot DOS. The interface is extremely flexible given there are many
different ways in which people want to view DOS.
Typical usage is:</p>
<blockquote>
<div><p># Initialize plotter with some optional args. Defaults are usually fine
plotter = PhononDosPlotter().</p>
<p># Add DOS with a label
plotter.add_dos(“Total DOS”, dos)</p>
<p># Alternatively, you can add a dict of DOS. This is the typical form
# returned by CompletePhononDos.get_element_dos().
plotter.add_dos_dict({“dos1”: dos1, “dos2”: dos2})
plotter.add_dos_dict(complete_dos.get_spd_dos())</p>
</div></blockquote>
<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>zero_at_efermi</strong> (<em>bool</em>) – Whether to shift all Dos to have zero energy at the
fermi energy. Defaults to True.</p></li>
<li><p><strong>stack</strong> (<em>bool</em>) – Whether to plot the DOS as a stacked area graph</p></li>
<li><p><strong>sigma</strong> (<em>float</em>) – Specify a standard deviation for Gaussian smearing
the DOS for nicer looking plots. Defaults to None for no
smearing.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos">
<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L94-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
<dd><p>Add a DOS for plotting.</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>label</strong> – a unique label for the DOS.</p></li>
<li><p><strong>dos</strong> – Dos object</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict">
<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
<dd><p>Add a dictionary of DOSs, with an optional sorting
function for the keys.</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>dos_dict</strong> – dict of {label: Dos}</p></li>
<li><p><strong>key_sort_func</strong> – function used to sort the dos_dict keys.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict">
<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L124-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
<dd><p>Get the added doses as a json-serializable dict. Note that if you
have specified smearing for the DOS plot, the densities returned will
be the smeared densities, not the original densities.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Dict of dos data. Generally of the form
{label: {‘energies’:…, ‘densities’: {‘up’:…}, ‘efermi’:efermi}}</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_plot">
<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><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 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">invert_axes</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">beta_dashed</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L135-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
<dd><p>Get a matplotlib plot showing the DOS.</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>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – The energy axis limits. Defaults to None for automatic
determination.</p></li>
<li><p><strong>ylim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – The y-axis limits. Defaults to None for automatic determination.</p></li>
<li><p><strong>invert_axes</strong> (<em>bool</em>) – Whether to invert the x and y axes. Enables chemist style DOS plotting.
Defaults to False.</p></li>
<li><p><strong>beta_dashed</strong> (<em>bool</em>) – Plots the beta spin channel with a dashed line. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib Axes object.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.save_plot">
<span class="sig-name descname"><span class="pre">save_plot</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></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L265-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
<dd><p>Save matplotlib plot to a file.</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>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p></li>
<li><p><strong>xlim</strong> – Specifies the x-axis limits. Set to None for automatic
determination.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits.</p></li>
<li><p><strong>invert_axes</strong> (<em>bool</em>) – Whether to invert the x and y axes. Enables chemist style DOS plotting.
Defaults to False.</p></li>
<li><p><strong>beta_dashed</strong> (<em>bool</em>) – Plots the beta spin channel with a dashed line. Defaults to False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.show">
<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L280-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
<dd><p>Show the plot using matplotlib.</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>xlim</strong> – Specifies the x-axis limits. Set to None for automatic
determination.</p></li>
<li><p><strong>ylim</strong> – Specifies the y-axis limits.</p></li>
<li><p><strong>invert_axes</strong> (<em>bool</em>) – Whether to invert the x and y axes. Enables chemist style DOS plotting.
Defaults to False.</p></li>
<li><p><strong>beta_dashed</strong> (<em>bool</em>) – Plots the beta spin channel with a dashed line. Defaults to False.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.fold_point">
<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4325-L4356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
<dd><p>Folds a point with coordinates p inside the first Brillouin zone of the lattice.</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>p</strong> – coordinates of one point</p></li>
<li><p><strong>lattice</strong> – Lattice object used to convert from reciprocal to Cartesian coordinates</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The Cartesian coordinates folded inside the first Brillouin zone</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone">
<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</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">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L4426-L4487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
<dd><p>Plots a 3D representation of the Brillouin zone of the structure.
Can add to the plot paths, labels and kpoints.</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>bz_lattice</strong> – Lattice object of the Brillouin zone</p></li>
<li><p><strong>lines</strong> – list of lists of coordinates. Each list represent a different path</p></li>
<li><p><strong>labels</strong> – dict containing the label as a key and the coordinates as value.</p></li>
<li><p><strong>kpoints</strong> – list of coordinates</p></li>
<li><p><strong>fold</strong> – whether the points should be folded inside the first Brillouin Zone.
Defaults to False. Requires lattice if True.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – provided by add_fig_kwargs decorator</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>matplotlib figure</p>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>”abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath">
<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L4403-L4423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Get the plot (as a matplotlib object) of the symmetry line path in</dt><dd><p>the Brillouin Zone.</p>
</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>kpath</strong> (<a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><em>HighSymmKpath</em></a>) – a HighSymmKPath object</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>**kwargs</strong> – provided by add_fig_kwargs decorator</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>matplotlib Axes</p>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>”abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Axes</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_ellipsoid">
<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4490-L4577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
<dd><p>Plots a 3D ellipsoid rappresenting the Hessian matrix in input.
Useful to get a graphical visualization of the effective mass
of a band in a single k-point.</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>hessian</strong> – the Hessian matrix</p></li>
<li><p><strong>center</strong> – the center of the ellipsoid in reciprocal coords (Default)</p></li>
<li><p><strong>lattice</strong> – Lattice object of the Brillouin zone</p></li>
<li><p><strong>rescale</strong> – factor for size scaling of the ellipsoid</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing a center in
Cartesian coordinates. Defaults to False.</p></li>
<li><p><strong>arrows</strong> – whether to plot arrows for the principal axes of the ellipsoid. Defaults to False.</p></li>
<li><p><strong>**kwargs</strong> – passed to the matplotlib function ‘plot_wireframe’.
Color defaults to blue, rstride and cstride
default to 4, alpha defaults to 0.2.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
<dl class="simple">
<dt>Example of use:</dt><dd><p>fig,ax=plot_wigner_seitz(struct.reciprocal_lattice)
plot_ellipsoid(hessian,[0.0,0.0,0.0], struct.reciprocal_lattice,ax=ax)</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_fermi_surface">
<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L4001-L4186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
<dd><p>Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI
mode.</p>
<p>The easiest way to use this plotter is:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>Run boltztrap in ‘FERMI’ mode using BoltztrapRunner,</p></li>
<li><p>Load BoltztrapAnalyzer using your method of choice (e.g., from_files)</p></li>
<li><dl class="simple">
<dt>Pass in your BoltztrapAnalyzer’s fermi_surface_data as this</dt><dd><p>function’s data argument.</p>
</dd>
</dl>
</li>
</ol>
</div></blockquote>
<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>data</strong> – energy values in a 3D grid from a CUBE file via read_cube_file
function, or from a BoltztrapAnalyzer.fermi_surface_data</p></li>
<li><p><strong>structure</strong> – structure object of the material</p></li>
<li><p><strong>energy_levels</strong> (<em>[</em><em>float</em><em>]</em>) – Energy values for plotting the fermi surface(s)
By default 0 eV correspond to the VBM, as in the plot of band
structure along symmetry line.
Default: One surface, with max energy value + 0.01 eV</p></li>
<li><p><strong>cbm</strong> (<em>bool</em>) – True if the considered band is a conduction band or not.</p></li>
<li><p><strong>multiple_figure</strong> (<em>bool</em>) – If True a figure for each energy level will be
shown. If False all the surfaces will be shown in the same figure.
In this last case, tune the transparency factor.</p></li>
<li><p><strong>mlab_figure</strong> (<em>mayavi.mlab.figure</em>) – A previous figure to plot a new
surface on.</p></li>
<li><p><strong>kpoints_dict</strong> (<em>dict</em>) – dictionary of kpoints to label in the plot.
Example: {“K”:[0.5,0.0,0.5]}, coords are fractional</p></li>
<li><p><strong>colors</strong> (<em>[</em><em>tuple</em><em>]</em>) – Iterable of 3-tuples (r,g,b) of integers to define
the colors of each surface (one per energy level).
Should be the same length as the number of surfaces being plotted.
Example (3 surfaces): colors=[(1,0,0), (0,1,0), (0,0,1)]
Example (2 surfaces): colors=[(0, 0.5, 0.5)]</p></li>
<li><p><strong>transparency_factor</strong> (<em>float</em>) – Values in the range [0,1] to tune the
opacity of each surface. Should be one transparency_factor per
surface.</p></li>
<li><p><strong>labels_scale_factor</strong> (<em>float</em>) – factor to tune size of the kpoint labels</p></li>
<li><p><strong>points_scale_factor</strong> (<em>float</em>) – factor to tune size of the kpoint points</p></li>
<li><p><strong>interactive</strong> (<em>bool</em>) – if True an interactive figure will be shown.
If False a non interactive figure will be shown, but it is possible
to plot other surfaces on the same figure. To make it interactive,
run mlab.show().</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>The mlab plotter and an interactive</dt><dd><p>figure to control the plot.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[mlab.figure, mlab]</p>
</dd>
</dl>
<dl class="simple">
<dt>Note: Experimental.</dt><dd><p>Please, double check the surface shown by using some other software and report issues.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_labels">
<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></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="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4286-L4322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
<dd><p>Add labels to a matplotlib Axes.</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>labels</strong> – dict containing the label as a key and the coordinates as value.</p></li>
<li><p><strong>lattice</strong> – Lattice object used to convert from reciprocal to Cartesian coordinates</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing.
coordinates in Cartesian coordinates. Defaults to False.
Requires lattice if False.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to the matplotlib function ‘text’. Color defaults to blue
and size to 25.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_lattice_vectors">
<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4220-L4247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
<dd><p>Add the basis vectors of the lattice provided to a matplotlib Axes.</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>lattice</strong> – Lattice object</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to the matplotlib function ‘plot’. Color defaults to green
and linewidth to 3.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_path">
<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></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="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4250-L4283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
<dd><p>Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.</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>line</strong> – list of coordinates.</p></li>
<li><p><strong>lattice</strong> – Lattice object used to convert from reciprocal to Cartesian coordinates</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.
Requires lattice if False.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to the matplotlib function ‘plot’. Color defaults to red
and linewidth to 3.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_points">
<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></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="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4359-L4400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
<dd><p>Add Points to a matplotlib Axes.</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>points</strong> – list of coordinates</p></li>
<li><p><strong>lattice</strong> – Lattice object used to convert from reciprocal to Cartesian coordinates</p></li>
<li><p><strong>coords_are_cartesian</strong> – Set to True if you are providing
coordinates in Cartesian coordinates. Defaults to False.
Requires lattice if False.</p></li>
<li><p><strong>fold</strong> – whether the points should be folded inside the first Brillouin Zone.
Defaults to False. Requires lattice if True.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to the matplotlib function ‘scatter’. Color defaults to blue</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_wigner_seitz">
<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../electronic_structure/plotter.py#L4189-L4217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
<dd><p>Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.</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>lattice</strong> – Lattice object</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>kwargs</strong> – kwargs passed to the matplotlib function ‘plot’. Color defaults to black
and linewidth to 1.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure and matplotlib ax</p>
</dd>
</dl>
</dd></dl>
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