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<!DOCTYPE html>
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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.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>
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</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 everything 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="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="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/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L149-L685"><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>
<p>This is the most generic band structure data possible
it’s defined by a list of kpoints + energies for each of them.</p>
<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/v2024.3.1/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>The list of kpoints (as Kpoint objects) 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</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/v2024.3.1/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/v2024.3.1/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 energy.</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/v2024.3.1/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>True if 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/v2024.3.1/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 as a {spin: array}. Note that the use of an
array is necessary for computational as well as 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</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/v2024.3.1/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>Returns 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/v2024.3.1/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>Returns 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/v2024.3.1/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 as a {spin: array}. Note that the use of an
array is necessary for computational as well as 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</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> – list of kpoint as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> – dict of 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> – The reciprocal lattice as a pymatgen Lattice object.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – fermi energy</p></li>
<li><p><strong>labels_dict</strong> – (dict) of {} this links a kpoint (in frac coords or
Cartesian coordinates depending on the coords) to a label.</p></li>
<li><p><strong>coords_are_cartesian</strong> – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed if we
provide projections to the band structure</p></li>
<li><p><strong>projections</strong> – dict of 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.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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L553-L595"><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></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/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L597-L643"><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 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 band structure object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A BandStructure object</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></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L645-L685"><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 band structure symmetry line object.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A BandStructureSymmLine object</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L441-L470"><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>Returns band gap data.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>“energy”: band gap energy
“direct”: A boolean telling if the gap is direct or not
“transition”: 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>A dict {“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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/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>Returns data about the CBM.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><dl>
<dt>with keys band_index, kpoint_index, kpoint, energy.</dt><dd><ul class="simple">
<li><p>”band_index”: 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”: The kpoint (as a kpoint object)
- “energy”: 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>
</dd>
</dl>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>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_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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L501-L510"><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>Returns 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 value of the direct band gap</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L472-L499"><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>Returns a dictionary of 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>a dictionary of the band gaps indexed by spin
along with their band indices and k-point index</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></em>, <em class="sig-param"><span class="n"><span class="pre">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">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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L537-L551"><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>Returns degeneracy of a given k-point 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 array</em>) – coordinate of the k-point</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – 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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L236-L257"><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>Method returning a dictionary of projections on elements.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>[][{Element:values}],
Spin.down:[][{Element:values}]} format
if there is no projections in the band structure
returns an empty dict</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>a dictionary in the {Spin.up</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></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L259-L294"><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>Method returning a dictionary of 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> – A dictionary of Elements and Orbitals for which we want
to have projections on. It is given as: {Element:[orbitals]},
e.g., {‘Cu’:[‘d’,’s’]}</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>
<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></em>, <em class="sig-param"><span class="n"><span class="pre">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">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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L512-L535"><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>Returns a list of unique symmetrically equivalent k-points.</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 k-point</p></li>
<li><p><strong>cartesian</strong> (<em>bool</em>) – 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>if structure is not available returns None</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[1x3 array] | 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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L311-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>Returns data about the VBM.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>With keys “band_index”, “kpoint_index”, “kpoint”, “energy”
- “band_index”: A dict with spin keys pointing to a list of the
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”: The kpoint (as a kpoint object)
- “energy”: 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>
</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.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="o"><span class="pre">=</span></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/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L296-L309"><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 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 a 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></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</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">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</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">structure</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">projections</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/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L688-L891"><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>This object stores 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> – list of kpoint as numpy arrays, in frac_coords of the
given lattice by default</p></li>
<li><p><strong>eigenvals</strong> – dict of 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> – The reciprocal lattice.
Pymatgen uses the physics convention of reciprocal lattice vectors
WITH a 2*pi coefficient</p></li>
<li><p><strong>efermi</strong> – fermi energy</p></li>
<li><p><strong>labels_dict</strong> – (dict) of {} this link a kpoint (in frac coords or
Cartesian coordinates depending on the coords).</p></li>
<li><p><strong>coords_are_cartesian</strong> – Whether coordinates are cartesian.</p></li>
<li><p><strong>structure</strong> – The crystal structure (as a pymatgen Structure object)
associated with the band structure. This is needed if we
provide projections to the band structure.</p></li>
<li><p><strong>projections</strong> – dict of 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></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L832-L885"><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> – 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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L887-L891"><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></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L805-L830"><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><p>Returns in what branch(es) is the kpoint. There can be several
branches.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>index</strong> – the kpoint index</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>A list of dictionaries [{“name”,”start_index”,”end_index”,”index”}]
indicating all branches in which the k_point is. It takes into
account the fact that one kpoint (e.g., \Gamma) can be in several
branches</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></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L779-L803"><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>Returns the list of kpoint indices equivalent (meaning they are the
same frac coords) to the given one.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>index</strong> – the kpoint index</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>a list of equivalent indices</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/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L32-L146"><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>Class to store kpoint objects. A kpoint is defined with a lattice and frac
or Cartesian coordinates syntax similar than 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> – coordinate of the kpoint as a numpy array</p></li>
<li><p><strong>lattice</strong> – A pymatgen.core.Lattice object representing
the reciprocal lattice of the kpoint</p></li>
<li><p><strong>to_unit_cell</strong> – Translates 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> – Boolean indicating if the coordinates given are
in Cartesian or fractional coordinates (by default fractional)</p></li>
<li><p><strong>label</strong> – 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/v2024.3.1/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/v2024.3.1/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 a 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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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></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.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../electronic_structure/bandstructure.py#L135-L146"><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 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/v2024.3.1/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/v2024.3.1/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. It’s a
pymatgen.core.Lattice object.</p>
</dd></dl>