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<li><a class="reference internal" href="#">pymatgen.io.lobster package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.lobster.inputs">pymatgen.io.lobster.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.AVAILABLE_KEYWORDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.BOOLEAN_KEYWORDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.FLOAT_KEYWORDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.LIST_KEYWORDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.STRING_KEYWORDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.diff"><code class="docutils literal notranslate"><span class="pre">Lobsterin.diff()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file"><code class="docutils literal notranslate"><span class="pre">Lobsterin.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_all_possible_basis_functions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis"><code class="docutils literal notranslate"><span class="pre">Lobsterin.get_basis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files"><code class="docutils literal notranslate"><span class="pre">Lobsterin.standard_calculations_from_vasp_files()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_INCAR()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_KPOINTS()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_POSCAR_with_standard_primitive()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin"><code class="docutils literal notranslate"><span class="pre">Lobsterin.write_lobsterin()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations"><code class="docutils literal notranslate"><span class="pre">get_all_possible_basis_combinations()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.lobster.lobsterenv">pymatgen.io.lobster.lobsterenv module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.central_isites</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.labels</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.list_icohps</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.n_bonds</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp"><code class="docutils literal notranslate"><span class="pre">ICOHPNeighborsInfo.total_icohp</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.from_Lobster()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments"><code class="docutils literal notranslate"><span class="pre">LobsterLightStructureEnvironments.uniquely_determines_coordination_environments</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.anion_types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_anion_types()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_cohps_to_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_between_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_info_icohps_to_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_light_structure_environment()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.get_nn_info()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.molecules_allowed</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.plot_cohps_of_neighbors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed"><code class="docutils literal notranslate"><span class="pre">LobsterNeighbors.structures_allowed</span></code></a></li>
</ul>
</li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.lobster.outputs">pymatgen.io.lobster.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.band_overlaps_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.max_deviation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.bandoverlapsdict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_check_occupied_bands()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation"><code class="docutils literal notranslate"><span class="pre">Bandoverlaps.has_good_quality_maxDeviation()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.centers"><code class="docutils literal notranslate"><span class="pre">Bwdf.centers</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf"><code class="docutils literal notranslate"><span class="pre">Bwdf.bwdf</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width"><code class="docutils literal notranslate"><span class="pre">Bwdf.bin_width</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge"><code class="docutils literal notranslate"><span class="pre">Charge</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.atomlist"><code class="docutils literal notranslate"><span class="pre">Charge.atomlist</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Charge.is_lcfo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.types"><code class="docutils literal notranslate"><span class="pre">Charge.types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.num_atoms"><code class="docutils literal notranslate"><span class="pre">Charge.num_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.Loewdin"><code class="docutils literal notranslate"><span class="pre">Charge.Loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.Mulliken"><code class="docutils literal notranslate"><span class="pre">Charge.Mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges"><code class="docutils literal notranslate"><span class="pre">Charge.get_structure_with_charges()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar"><code class="docutils literal notranslate"><span class="pre">Cohpcar</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data"><code class="docutils literal notranslate"><span class="pre">Cohpcar.cohp_data</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi"><code class="docutils literal notranslate"><span class="pre">Cohpcar.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar.energies"><code class="docutils literal notranslate"><span class="pre">Cohpcar.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Cohpcar.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp"><code class="docutils literal notranslate"><span class="pre">Cohpcar.orb_res_cohp</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar"><code class="docutils literal notranslate"><span class="pre">Doscar</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.completedos"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.pdos"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.tdos"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.energies"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.tdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.itdensities"><code class="docutils literal notranslate"><span class="pre">Doscar.itdensities</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">Doscar.completedos</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">Doscar.energies</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">Doscar.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">Doscar.itdensities</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">Doscar.pdos</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">Doscar.tdensities</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">Doscar.tdos</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband"><code class="docutils literal notranslate"><span class="pre">Fatband</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.efermi"><code class="docutils literal notranslate"><span class="pre">Fatband.efermi</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals"><code class="docutils literal notranslate"><span class="pre">Fatband.eigenvals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Fatband.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array"><code class="docutils literal notranslate"><span class="pre">Fatband.kpoints_array</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.label_dict"><code class="docutils literal notranslate"><span class="pre">Fatband.label_dict</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.lattice"><code class="docutils literal notranslate"><span class="pre">Fatband.lattice</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.nbands"><code class="docutils literal notranslate"><span class="pre">Fatband.nbands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals"><code class="docutils literal notranslate"><span class="pre">Fatband.p_eigenvals</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.structure"><code class="docutils literal notranslate"><span class="pre">Fatband.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure"><code class="docutils literal notranslate"><span class="pre">Fatband.get_bandstructure()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop.list_dict_grosspop</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop"><code class="docutils literal notranslate"><span class="pre">Grosspop.get_structure_with_total_grosspop()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops"><code class="docutils literal notranslate"><span class="pre">Icohplist.are_coops</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_lcfo</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">Icohplist.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.Icohplist</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.IcohpCollection</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohpcollection</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist"><code class="docutils literal notranslate"><span class="pre">Icohplist.icohplist</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.LobsterMatrices"><code class="docutils literal notranslate"><span class="pre">LobsterMatrices</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout"><code class="docutils literal notranslate"><span class="pre">Lobsterout</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions"><code class="docutils literal notranslate"><span class="pre">Lobsterout.basis_functions</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type"><code class="docutils literal notranslate"><span class="pre">Lobsterout.basis_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling"><code class="docutils literal notranslate"><span class="pre">Lobsterout.charge_spilling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program"><code class="docutils literal notranslate"><span class="pre">Lobsterout.dft_program</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.elements"><code class="docutils literal notranslate"><span class="pre">Lobsterout.elements</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_cohpcar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_madelung</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_coopcar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_cobicar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_doscar</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_doscar_lso</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_projection</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_bandoverlaps</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_density_of_energies</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_fatbands</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_grosspopulation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.has_polarization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_lines</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization"><code class="docutils literal notranslate"><span class="pre">Lobsterout.info_orthonormalization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection"><code class="docutils literal notranslate"><span class="pre">Lobsterout.is_restart_from_projection</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version"><code class="docutils literal notranslate"><span class="pre">Lobsterout.lobster_version</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins"><code class="docutils literal notranslate"><span class="pre">Lobsterout.number_of_spins</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads"><code class="docutils literal notranslate"><span class="pre">Lobsterout.number_of_threads</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.timing"><code class="docutils literal notranslate"><span class="pre">Lobsterout.timing</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling"><code class="docutils literal notranslate"><span class="pre">Lobsterout.total_spilling</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines"><code class="docutils literal notranslate"><span class="pre">Lobsterout.warning_lines</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict"><code class="docutils literal notranslate"><span class="pre">Lobsterout.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc"><code class="docutils literal notranslate"><span class="pre">Lobsterout.get_doc()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.ewald_splitting</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_Loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken"><code class="docutils literal notranslate"><span class="pre">MadelungEnergies.madelungenergies_Mulliken</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.NciCobiList"><code class="docutils literal notranslate"><span class="pre">NciCobiList</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized"><code class="docutils literal notranslate"><span class="pre">NciCobiList.is_spin_polarized</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList"><code class="docutils literal notranslate"><span class="pre">NciCobiList.NciCobiList</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list"><code class="docutils literal notranslate"><span class="pre">NciCobiList.ncicobi_list</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization"><code class="docutils literal notranslate"><span class="pre">Polarization</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_mulliken_pol_vector</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector"><code class="docutils literal notranslate"><span class="pre">Polarization.rel_loewdin_pol_vector</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential"><code class="docutils literal notranslate"><span class="pre">SitePotential</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist"><code class="docutils literal notranslate"><span class="pre">SitePotential.atomlist</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.types"><code class="docutils literal notranslate"><span class="pre">SitePotential.types</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms"><code class="docutils literal notranslate"><span class="pre">SitePotential.num_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting"><code class="docutils literal notranslate"><span class="pre">SitePotential.ewald_splitting</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials"><code class="docutils literal notranslate"><span class="pre">SitePotential.get_structure_with_site_potentials()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_Loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.madelungenergies_Mulliken</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_Loewdin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken"><code class="docutils literal notranslate"><span class="pre">SitePotential.sitepotentials_Mulliken</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction"><code class="docutils literal notranslate"><span class="pre">Wavefunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.grid"><code class="docutils literal notranslate"><span class="pre">Wavefunction.grid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.points"><code class="docutils literal notranslate"><span class="pre">Wavefunction.points</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.real"><code class="docutils literal notranslate"><span class="pre">Wavefunction.real</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary"><code class="docutils literal notranslate"><span class="pre">Wavefunction.imaginary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.distance"><code class="docutils literal notranslate"><span class="pre">Wavefunction.distance</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_density()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_imaginary()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real"><code class="docutils literal notranslate"><span class="pre">Wavefunction.get_volumetricdata_real()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data"><code class="docutils literal notranslate"><span class="pre">Wavefunction.set_volumetric_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file"><code class="docutils literal notranslate"><span class="pre">Wavefunction.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.lobster.outputs.get_orb_from_str"><code class="docutils literal notranslate"><span class="pre">get_orb_from_str()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
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<section id="module-pymatgen.io.lobster">
<span id="pymatgen-io-lobster-package"></span><h1>pymatgen.io.lobster package<a class="headerlink" href="#module-pymatgen.io.lobster" title="Link to this heading"></a></h1>
<p>This package implements modules for input and output to and from LOBSTER. It
imports the key classes form both lobster.inputs and lobster.outputs to allow most
classes to be simply called as pymatgen.io.lobster.Lobsterin for example, to retain
backwards compatibility.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.lobster.inputs">
<span id="pymatgen-io-lobster-inputs-module"></span><h2>pymatgen.io.lobster.inputs module<a class="headerlink" href="#module-pymatgen.io.lobster.inputs" title="Link to this heading"></a></h2>
<p>Module for reading LOBSTER input files.
For more information on LOBSTER see www.cohp.de.</p>
<p>If you use this module, please cite:
J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier,
“Automated Bonding Analysis with Crystal Orbital Hamilton Populations”,
ChemPlusChem 2022, e202200123,
DOI: 10.1002/cplu.202200123.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L56-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Handle and generate lobsterin files.
Furthermore, it can also modify INCAR files for LOBSTER, generate KPOINTS files for fatband calculations in LOBSTER,
and generate the standard primitive cells in a POSCAR file that are needed for the fatband calculations.
There are also several standard lobsterin files that can be easily generated.</p>
<p>Reminder: lobsterin keywords are not case sensitive.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>settingsdict</strong> – dict to initialize Lobsterin.</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS">
<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS">
<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printmofeatomwise':</span> <span class="pre">'printMofeAtomWise',</span> <span class="pre">'printmofemoleculewise':</span> <span class="pre">'printMofeMoleculeWise',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcar':</span> <span class="pre">'skipCar',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skipmofe':</span> <span class="pre">'skipMOFE',</span> <span class="pre">'skipmolecularorbitals':</span> <span class="pre">'skipMolecularOrbitals',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writeatomicorbitals':</span> <span class="pre">'writeAtomicOrbitals',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS">
<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'gridbufferforprinting':</span> <span class="pre">'gridBufferForPrinting',</span> <span class="pre">'griddensityforprinting':</span> <span class="pre">'gridDensityForPrinting',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS">
<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'printlmosonatomswriteatomicdensities':</span> <span class="pre">'printLmosOnAtomswriteAtomicDensities'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS">
<span class="sig-name descname"><span class="pre">STRING_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L276-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.diff">
<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L204-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
<dd><p>Compare two Lobsterin and find which parameters are the same.
Similar to the diff method of Incar.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>other</strong> (<a class="reference internal" href="#pymatgen.io.lobster.inputs.Lobsterin" title="pymatgen.io.lobster.inputs.Lobsterin"><em>Lobsterin</em></a>) – Lobsterin object to compare to.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>{“Same”: same_params, “Different”: diff_params}</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L283-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lobsterin</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L581-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
<dd><p>Create Lobsterin from lobsterin file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>lobsterin</strong> (<em>PathLike</em>) – path to lobsterin.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lobsterin object</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L396-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
<dd><dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Structure object</p></li>
<li><p><strong>potcar_symbols</strong> – list of the potcar symbols</p></li>
<li><p><strong>address_basis_file_min</strong> – path to file with the minimum required basis by the POTCAR</p></li>
<li><p><strong>address_basis_file_max</strong> – path to file with the largest possible basis of the POTCAR.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>Can be used to create new Lobsterin objects in</dt><dd><p>standard_calculations_from_vasp_files as dict_for_basis</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_basis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L359-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
<dd><p>Get the basis functions from given potcar_symbols, e.g., [“Fe_pv”, “Si”].</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object</p></li>
<li><p><strong>potcar_symbols</strong> – list of potcar symbols</p></li>
<li><p><strong>address_basis_file</strong> (<em>PathLike</em>) – path to the basis file</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>basis</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L669-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
<dd><p>Generate lobsterin with standard settings.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>POSCAR_input</strong> (<em>PathLike</em>) – path to POSCAR</p></li>
<li><p><strong>INCAR_input</strong> (<em>PathLike</em>) – path to INCAR</p></li>
<li><p><strong>POTCAR_input</strong> (<em>PathLike</em>) – path to POTCAR</p></li>
<li><p><strong>Vasprun_output</strong> (<em>PathLike</em>) – path to vasprun.xml</p></li>
<li><p><strong>dict_for_basis</strong> (<em>dict</em>) – can be provided: it should look the following:
dict_for_basis={“Fe”:’3p 3d 4s 4f’, “C”: ‘2s 2p’} and will overwrite all settings from POTCAR_input</p></li>
<li><p><strong>option</strong> (<em>str</em>) – ‘standard’ will start a normal LOBSTER run where COHPs, COOPs, DOS, CHARGE etc. will be
calculated
‘standard_with_energy_range_from_vasprun’ will start a normal LOBSTER run for entire energy range
of VASP static run. vasprun.xml file needs to be in current directory.
‘standard_from_projection’ will start a normal LOBSTER run from a projection
‘standard_with_fatband’ will do a fatband calculation, run over all orbitals
‘onlyprojection’ will only do a projection
‘onlydos’ will only calculate a projected dos
‘onlycohp’ will only calculate cohp
‘onlycoop’ will only calculate coop
‘onlycohpcoop’ will only calculate cohp and coop</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Lobsterin with standard settings</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_INCAR">
<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L320-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
<dd><p>Write INCAR file. Will only make the run static, insert NBANDS,
set ISYM=0, LWAVE=True and you have to check for the rest.</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>incar_input</strong> (<em>PathLike</em>) – path to input INCAR</p></li>
<li><p><strong>incar_output</strong> (<em>PathLike</em>) – path to output INCAR</p></li>
<li><p><strong>poscar_input</strong> (<em>PathLike</em>) – path to input POSCAR</p></li>
<li><p><strong>isym</strong> (<em>-1</em><em> | </em><em>0</em>) – ISYM value.</p></li>
<li><p><strong>further_settings</strong> (<em>dict</em>) – A dict can be used to include further settings, e.g. {“ISMEAR”:-5}</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</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">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L454-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
<dd><p>Write a gamma-centered KPOINTS file for LOBSTER.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>POSCAR_input</strong> (<em>PathLike</em>) – path to POSCAR</p></li>
<li><p><strong>KPOINTS_output</strong> (<em>PathLike</em>) – path to output KPOINTS</p></li>
<li><p><strong>reciprocal_density</strong> (<em>int</em>) – Grid density</p></li>
<li><p><strong>isym</strong> (<em>-1</em><em> | </em><em>0</em>) – ISYM value.</p></li>
<li><p><strong>from_grid</strong> (<em>bool</em>) – If True KPOINTS will be generated with the help of a grid given in input_grid.
Otherwise, they will be generated from the reciprocal_density</p></li>
<li><p><strong>input_grid</strong> (<em>tuple</em>) – grid to generate the KPOINTS file</p></li>
<li><p><strong>line_mode</strong> (<em>bool</em>) – If True, band structure will be generated</p></li>
<li><p><strong>kpoints_line_density</strong> (<em>int</em>) – density of the lines in the band structure</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – precision to determine symmetry</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L435-L452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
<dd><p>Write a POSCAR with the standard primitive cell.
This is needed to arrive at the correct kpath.</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>POSCAR_input</strong> (<em>PathLike</em>) – Input POSCAR file</p></li>
<li><p><strong>POSCAR_output</strong> (<em>PathLike</em>) – Output POSCAR file</p></li>
<li><p><strong>symprec</strong> (<em>float</em>) – precision to find symmetry</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin">
<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L249-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
<dd><p>Write a lobsterin file, and recover keys to Camel case.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>path</strong> (<em>str</em>) – filename of the output lobsterin file</p></li>
<li><p><strong>overwritedict</strong> (<em>dict</em>) – dict that can be used to update lobsterin, e.g. {“skipdos”: True}</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.get_all_possible_basis_combinations">
<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/inputs.py#L861-L902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
<dd><p>Get all possible basis combinations.</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>min_basis</strong> – list of basis entries: e.g., [“Si 3p 3s”]</p></li>
<li><p><strong>max_basis</strong> – list of basis entries: e.g., [“Si 3p 3s”].</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>all possible combinations of basis functions, e.g. [[“Si 3p 3s”]]</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[str]]</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.lobster.lobsterenv">
<span id="pymatgen-io-lobster-lobsterenv-module"></span><h2>pymatgen.io.lobster.lobsterenv module<a class="headerlink" href="#module-pymatgen.io.lobster.lobsterenv" title="Link to this heading"></a></h2>
<p>This module provides classes to perform analyses of the local
environments (e.g., finding near neighbors) of single sites in molecules
and structures based on bonding analysis with LOBSTER.</p>
<p>If you use this module, please cite:
J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier,
“Automated Bonding Analysis with Crystal Orbital Hamilton Populations”,
ChemPlusChem 2022, e202200123,
DOI: 10.1002/cplu.202200123.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ICOHPNeighborsInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_icohp</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">list_icohps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L1505-L1524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
<p>Tuple to record information on relevant bonds.</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>total_icohp</strong> (<em>float</em>) – Sum of ICOHP values of neighbors to the selected
sites (given by the index in structure).</p></li>
<li><p><strong>list_icohps</strong> (<em>list</em>) – Summed ICOHP values for all identified interactions with neighbors.</p></li>
<li><p><strong>n_bonds</strong> (<em>int</em>) – Number of identified bonds to the selected sites.</p></li>
<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Labels (from ICOHPLIST) for all identified bonds.</p></li>
<li><p><strong>atoms</strong> (<em>list</em><em>[</em><em>list</em><em>[</em><em>str</em><em>]</em><em>]</em>) – Lists describing the species present (from ICOHPLIST)
in the identified interactions , e.g. [“Ag3”, “O5”].</p></li>
<li><p><strong>central_isites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – The central site indexes for each identified interaction.</p></li>
</ul>
</dd>
</dl>
<p>Create new instance of ICOHPNeighborsInfo(total_icohp, list_icohps, n_bonds, labels, atoms, central_isites)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms">
<span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 4</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites">
<span class="sig-name descname"><span class="pre">central_isites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 5</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels">
<span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 3</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps">
<span class="sig-name descname"><span class="pre">list_icohps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds">
<span class="sig-name descname"><span class="pre">n_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp">
<span class="sig-name descname"><span class="pre">total_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterLightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</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">all_nbs_sites</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">neighbors_sets</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">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">valences</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">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L1369-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.chemenv.coordination_environments.html#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments"><code class="xref py py-class docutils literal notranslate"><span class="pre">LightStructureEnvironments</span></code></a></p>
<p>Store LightStructureEnvironments based on LOBSTER outputs.</p>
<p>Constructor for the LightStructureEnvironments object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>strategy</strong> – ChemEnv strategy used to get the environments.</p></li>
<li><p><strong>coordination_environments</strong> – The coordination environments identified.</p></li>
<li><p><strong>all_nbs_sites</strong> – All the possible neighbors for each site in the structure.</p></li>
<li><p><strong>neighbors_sets</strong> – The neighbors sets of each site in the structure.</p></li>
<li><p><strong>structure</strong> – The structure.</p></li>
<li><p><strong>valences</strong> – The valences used to get the environments (if needed).</p></li>
<li><p><strong>valences_origin</strong> – How the valences were obtained (e.g. from the Bond-valence analysis or from the original
structure).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L1478-L1502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
<dd><p>Bson-serializable dict representation of the object.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Bson-serializable dict representation.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Lobster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_ce_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_csm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_permutation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighsite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighisite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L1372-L1471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster" title="Link to this definition"></a></dt>
<dd><p>Set up a LightStructureEnvironments from LOBSTER.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>list_ce_symbol</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Coordination environments symbols.</p></li>
<li><p><strong>list_csm</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Continuous symmetry measures.</p></li>
<li><p><strong>list_permutation</strong> (<em>list</em>) – Permutations.</p></li>
<li><p><strong>list_neighsite</strong> (<em>list</em><em>[</em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><em>PeriodicSite</em></a><em>]</em>) – Neighboring sites.</p></li>
<li><p><strong>list_neighisite</strong> (<em>list</em><em>[</em><em>list</em><em>[</em><em>int</em><em>]</em><em>]</em>) – Neighboring sites indexes.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
<li><p><strong>valences</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Valences.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>LobsterLightStructureEnvironments</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
<dd><p>Whether the coordination environments are uniquely determined.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterNeighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOHPLIST.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><span class="pre">Icohplist</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">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span 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">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">3</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">4</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">5</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">6</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perc_strength_icohp</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">0.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_from_charges</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">filename_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><span class="pre">Charge</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">which_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Mulliken'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Loewdin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Mulliken'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adapt_extremum_to_add_cond</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">add_additional_data_sg</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">filename_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icoop'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'icoop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icobi'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'icobi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L60-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
<p>This class combines capabilities from LocalEnv and ChemEnv to determine
coordination environments based on bonding analysis.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename_icohp</strong> (<em>PathLike</em>) – Path to ICOHPLIST.lobster or
ICOOPLIST.lobster or ICOBILIST.lobster.</p></li>
<li><p><strong>obj_icohp</strong> (<a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><em>Icohplist</em></a>) – Icohplist object.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Typically constructed by Structure.from_file(“POSCAR”).</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether the file is a ICOOPLIST.lobster (True) or a
ICOHPLIST.lobster (False). Only tested for ICOHPLIST.lobster so far.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the file is a ICOBILIST.lobster (True) or
a ICOHPLIST.lobster (False).</p></li>
<li><p><strong>valences</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Valence/charge for each element.</p></li>
<li><p><strong>limits</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Range to decide which ICOHPs (ICOOP
or ICOBI) should be considered.</p></li>
<li><p><strong>additional_condition</strong> (<em>int</em>) – <p>Additional condition that decides
which kind of bonds will be considered:</p>
<blockquote>
<div><p>0 - NO_ADDITIONAL_CONDITION
1 - ONLY_ANION_CATION_BONDS
2 - NO_ELEMENT_TO_SAME_ELEMENT_BONDS
3 - ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS
4 - ONLY_ELEMENT_TO_OXYGEN_BONDS
5 - DO_NOT_CONSIDER_ANION_CATION_BONDS
6 - ONLY_CATION_CATION_BONDS</p>
</div></blockquote>
</p></li>
<li><p><strong>only_bonds_to</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Only consider bonds to certain elements (e.g. [“O”] for oxygen).</p></li>
<li><p><strong>perc_strength_icohp</strong> (<em>float</em>) – If no “limits” are given, this will decide
which ICOHPs will be considered (relative to the strongest ICOHP/ICOOP/ICOBI).</p></li>
<li><p><strong>noise_cutoff</strong> (<em>float</em>) – The lower limit of ICOHPs considered.</p></li>
<li><p><strong>valences_from_charges</strong> (<em>bool</em>) – If True and path to CHARGE.lobster is provided,
will use LOBSTER charges (Mulliken) instead of valences.</p></li>
<li><p><strong>filename_charge</strong> (<em>PathLike</em>) – Path to Charge.lobster.</p></li>
<li><p><strong>obj_charge</strong> (<a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><em>Charge</em></a>) – Charge object.</p></li>
<li><p><strong>which_charge</strong> (<em>"Mulliken"</em><em> | </em><em>"Loewdin"</em>) – Source of charge.</p></li>
<li><p><strong>adapt_extremum_to_add_cond</strong> (<em>bool</em>) – Whether to adapt the limits to only
focus on the bonds determined by the additional condition.</p></li>
<li><p><strong>add_additional_data_sg</strong> (<em>bool</em>) – Add the information from filename_add_bondinglist_sg1.</p></li>
<li><p><strong>filename_blist_sg1</strong> (<em>PathLike</em>) – Path to additional ICOOP, ICOBI data for structure graphs.</p></li>
<li><p><strong>filename_blist_sg2</strong> (<em>PathLike</em>) – Path to additional ICOOP, ICOBI data for structure graphs.</p></li>
<li><p><strong>id_blist_sg1</strong> (<em>"icoop"</em><em> | </em><em>"icobi"</em>) – Identity of data in filename_blist_sg1.</p></li>
<li><p><strong>id_blist_sg2</strong> (<em>"icoop"</em><em> | </em><em>"icobi"</em>) – Identity of data in filename_blist_sg2.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anion_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types" title="Link to this definition"></a></dt>
<dd><p>The set of anion types in crystal structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Anions in the crystal structure.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>set[<a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element">Element</a>]</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types">
<span class="sig-name descname"><span class="pre">get_anion_types</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">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../../../../monty/src/monty/dev.py#L262-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors">
<span class="sig-name descname"><span class="pre">get_info_cohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</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">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span 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">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></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><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L505-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get the COHPs (COOPs or COBIs) as a summed Cohp object
and a label from all sites mentioned in isites with neighbors.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>path_to_cohpcar</strong> (<em>PathLike</em>) – Path to COHPCAR/COOPCAR/COBICAR.</p></li>
<li><p><strong>obj_cohpcar</strong> (<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><em>CompleteCohp</em></a>) – CompleteCohp object.</p></li>
<li><p><strong>isites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – The indexes of the sites.</p></li>
<li><p><strong>only_bonds_to</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Only show COHPs to selected element, e.g. [“O”].</p></li>
<li><p><strong>onlycation_isites</strong> (<em>bool</em>) – If isites is None, only cation sites will be returned.</p></li>
<li><p><strong>per_bond</strong> (<em>bool</em>) – Whether to normalize per bond.</p></li>
<li><p><strong>summed_spin_channels</strong> (<em>bool</em>) – Whether to sum both spin channels.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><p>Label for COHP.
CompleteCohp: Describe all COHPs/COOPs/COBIs of the sites</p>
<blockquote>
<div><p>as given by isites and the other arguments.</p>
</div></blockquote>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors">
<span class="sig-name descname"><span class="pre">get_info_icohps_between_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span 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">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L641-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get interactions between neighbors of certain sites.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>isites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Site IDs. If is None, all sites will be used.</p></li>
<li><p><strong>onlycation_isites</strong> (<em>bool</em>) – Only use cations, if isite is None.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ICOHPNeighborsInfo</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors">
<span class="sig-name descname"><span class="pre">get_info_icohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span 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">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo"><span class="pre">ICOHPNeighborsInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L393-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors" title="Link to this definition"></a></dt>
<dd><p>Get information on the ICOHPs of neighbors for certain sites
as identified by their site id.</p>
<p>This is useful for plotting the COHPs (ICOOPLIST.lobster/
ICOHPLIST.lobster/ICOBILIST.lobster) of a site in the 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>isites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Site IDs. If is None, all isites will be used
to add the ICOHPs of the neighbors.</p></li>
<li><p><strong>onlycation_isites</strong> (<em>bool</em>) – If True and if isite is None, will
only analyse the cations sites.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>ICOHPNeighborsInfo</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment">
<span class="sig-name descname"><span class="pre">get_light_structure_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_cation_environments</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">only_indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments"><span class="pre">LobsterLightStructureEnvironments</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L298-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment" title="Link to this definition"></a></dt>
<dd><p>Get a LobsterLightStructureEnvironments object if the structure
only contains coordination environments smaller 13.</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>only_cation_environments</strong> (<em>bool</em>) – Only return data for cations.</p></li>
<li><p><strong>only_indices</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Only evaluate indexes in this list.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>LobsterLightStructureEnvironments</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info">
<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L266-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info" title="Link to this definition"></a></dt>
<dd><p>Get coordination number (CN) of site by index.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure.</p></li>
<li><p><strong>n</strong> (<em>int</em>) – Index of site for which to determine CN.</p></li>
<li><p><strong>use_weights</strong> (<em>bool</em>) – Whether to use weights for computing
the CN (True), or each coordinated site has equal weight (False).
The former is not implemented yet.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If use_weights is True, or if arg “structure” and structure
used to initialize LobsterNeighbors have different lengths.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>coordination number and a list of nearest neighbors.</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 property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">False</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
<dd><p>Whether this LobsterNeighbors class can be used with Molecule objects.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors">
<span class="sig-name descname"><span class="pre">plot_cohps_of_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</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">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span 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">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</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">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-10,</span> <span class="pre">6)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">mpl.axes.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/lobsterenv.py#L451-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors" title="Link to this definition"></a></dt>
<dd><p>Plot summed COHPs or COBIs or COOPs.</p>
<p>Please be careful in the spin polarized case (plots might overlap).</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>path_to_cohpcar</strong> (<em>PathLike</em>) – Path to COHPCAR or COOPCAR or COBICAR.</p></li>
<li><p><strong>obj_cohpcar</strong> (<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><em>CompleteCohp</em></a>) – CompleteCohp object</p></li>
<li><p><strong>isites</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – Site IDs. If empty, all sites will be used to add the ICOHPs of the neighbors.</p></li>
<li><p><strong>onlycation_isites</strong> (<em>bool</em>) – Only use cations, if isite is empty.</p></li>
<li><p><strong>only_bonds_to</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Only anions in this list will be considered.</p></li>
<li><p><strong>per_bond</strong> (<em>bool</em>) – Whether to plot a normalization of the plotted COHP
per number of bond (True), or the sum (False).</p></li>
<li><p><strong>xlim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Limits of x values.</p></li>
<li><p><strong>ylim</strong> (<em>tuple</em><em>[</em><em>float</em><em>, </em><em>float</em><em>]</em>) – Limits of y values.</p></li>
<li><p><strong>integrated</strong> (<em>bool</em>) – Whether to show integrated COHP instead of COHP.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>plt of the COHPs or COBIs or COOPs.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="k"><span class="pre">True</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed" title="Link to this definition"></a></dt>
<dd><p>Whether this LobsterNeighbors class can be used with Structure objects.</p>
</dd></dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.lobster.outputs">
<span id="pymatgen-io-lobster-outputs-module"></span><h2>pymatgen.io.lobster.outputs module<a class="headerlink" href="#module-pymatgen.io.lobster.outputs" title="Link to this heading"></a></h2>
<p>Module for reading Lobster output files.
For more information on LOBSTER see www.cohp.de.</p>
<p>If you use this module, please cite:
J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier,
“Automated Bonding Analysis with Crystal Orbital Hamilton Populations”,
ChemPlusChem 2022, e202200123,
DOI: 10.1002/cplu.202200123.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1595-L1737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" 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>Read bandOverlaps.lobster files, which are not created during every LOBSTER run.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict">
<span class="sig-name descname"><span class="pre">band_overlaps_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.band_overlaps_dict" title="Link to this definition"></a></dt>
<dd><p>A dictionary
containing the band overlap data of the form: {spin: {“kpoint as string”: {“maxDeviation”:
float that describes the max deviation, “matrix”: 2D array of the size number of bands
times number of bands including the overlap matrices with}}}.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, Dict[str, Dict[str, Union[float, NDArray]]]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation">
<span class="sig-name descname"><span class="pre">max_deviation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation" title="Link to this definition"></a></dt>
<dd><p>The maximal deviation for each problematic kpoint.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The “bandOverlaps.lobster” file.</p></li>
<li><p><strong>band_overlaps_dict</strong> – <p>The band overlap data of the form:
{</p>
<blockquote>
<div><dl class="simple">
<dt>spin: {</dt><dd><p>“k_points” : list of k-point array,
“max_deviations”: list of max deviations associated with each k-point,
“matrices”: list of the overlap matrices associated with each k-point,</p>
</dd>
</dl>
<p>}</p>
</div></blockquote>
<p>}.</p>
</p></li>
<li><p><strong>max_deviation</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – The maximal deviations for each problematic k-point.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bandoverlapsdict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</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">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1701-L1732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
<dd><p>Check if the deviation from the ideal bandoverlap of all occupied bands
is smaller or equal to limit_deviation.</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>number_occ_bands_spin_up</strong> (<em>int</em>) – Number of occupied bands of spin up.</p></li>
<li><p><strong>number_occ_bands_spin_down</strong> (<em>int</em>) – Number of occupied bands of spin down.</p></li>
<li><p><strong>spin_polarized</strong> (<em>bool</em>) – Whether this is a spin polarized calculation.</p></li>
<li><p><strong>limit_deviation</strong> (<em>float</em>) – Upper limit of the maxDeviation.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>True if the quality of the projection is good.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1689-L1699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
<dd><p>Check if the maxDeviation from the ideal bandoverlap is smaller
or equal to a limit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>limit_maxDeviation</strong> (<em>float</em>) – Upper Limit of the maxDeviation.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Whether the ideal bandoverlap is smaller or equal to the limit.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bwdf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BWDF.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span 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">bwdf</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.html#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>, <em class="sig-param"><span class="n"><span class="pre">bin_width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2453-L2501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf" 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>Read BWDF.lobster/BWDFCOHP.lobster file generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.centers">
<span class="sig-name descname"><span class="pre">centers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.centers" title="Link to this definition"></a></dt>
<dd><p>Bond length centers for the distribution.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bwdf">
<span class="sig-name descname"><span class="pre">bwdf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bwdf" title="Link to this definition"></a></dt>
<dd><p>Bond weighted distribution function.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bwdf.bin_width">
<span class="sig-name descname"><span class="pre">bin_width</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bwdf.bin_width" title="Link to this definition"></a></dt>
<dd><p>Bin width used for computing the distribution by LOBSTER.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The “BWDF.lobster” file. Can also read BWDFCOHP.lobster.</p></li>
<li><p><strong>centers</strong> (<em>NDArray</em>) – Bond length centers for the distribution.</p></li>
<li><p><strong>bwdf</strong> (<em>dict</em><em>[</em><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><em>Spin</em></a><em>, </em><em>NDArray</em><em>]</em>) – Bond weighted distribution function.</p></li>
<li><p><strong>bin_width</strong> (<em>float</em>) – Bin width used for computing the distribution by LOBSTER.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</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">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">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">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span 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">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L875-L959"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" 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>Read CHARGE.lobster/ CHARGE.LCFO.lobster files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.atomlist">
<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
<dd><p>List of atoms in CHARGE.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.is_lcfo">
<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.is_lcfo" title="Link to this definition"></a></dt>
<dd><p>Whether the CHARGE file is from LCFO analysis. Default is False.</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.io.lobster.outputs.Charge.types">
<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
<dd><p>List of types of atoms in CHARGE.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.mulliken">
<span class="sig-name descname"><span class="pre">mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.mulliken" title="Link to this definition"></a></dt>
<dd><p>List of Mulliken charges of atoms in CHARGE.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.loewdin">
<span class="sig-name descname"><span class="pre">loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.loewdin" title="Link to this definition"></a></dt>
<dd><p>List of Loewdin charges of atoms in CHARGE.Loewdin.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.num_atoms">
<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.num_atoms" title="Link to this definition"></a></dt>
<dd><p>Number of atoms in CHARGE.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The CHARGE file, typically “CHARGE.lobster”.</p></li>
<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the CHARGE file is from LCFO analysis. Default is False.</p></li>
<li><p><strong>num_atoms</strong> (<em>int</em>) – Number of atoms in the structure.</p></li>
<li><p><strong>atomlist</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Atoms in the structure.</p></li>
<li><p><strong>types</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Unique species in the structure.</p></li>
<li><p><strong>mulliken</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Mulliken charges.</p></li>
<li><p><strong>loewdin</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Loewdin charges.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Loewdin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Loewdin" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Mulliken">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Mulliken" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L932-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure_filename</strong> (<em>PathLike</em>) – The POSCAR file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure Object with Mulliken and Loewdin charges as site properties.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</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">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L59-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" 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>Read COXXCAR.lobster/COXXCAR.LCFO.lobster files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.cohp_data">
<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
<dd><p>The COHP data of the form:
{bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
<blockquote>
<div><p>“ICOHP”: {Spin.up: icohps, Spin.down: icohps},
“length”: bond length,
“sites”: sites corresponding to the bond}</p>
</div></blockquote>
<p>Also contains an entry for the average, which does not have a “length” key.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Dict[str, Any]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi" title="Link to this definition"></a></dt>
<dd><p>The Fermi level in eV.</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.io.lobster.outputs.Cohpcar.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.energies" title="Link to this definition"></a></dt>
<dd><p>Sequence of energies in eV. Note that LOBSTER
shifts the energies so that the Fermi level is at zero.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>True if the calculation is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp">
<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_res_cohp" title="Link to this definition"></a></dt>
<dd><p>The orbital-resolved COHPs of the form:
orb_res_cohp[label] = {bond_data[“orb_label”]: {</p>
<blockquote>
<div><p>“COHP”: {Spin.up: cohps, Spin.down:cohps},
“ICOHP”: {Spin.up: icohps, Spin.down: icohps},
“orbitals”: orbitals,
“length”: bond lengths,
“sites”: sites corresponding to the bond},</p>
</div></blockquote>
<p>}</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Dict[str, Dict[str, Any]]]</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>are_coops</strong> (<em>bool</em>) – Whether the file includes COOPs (True) or COHPs (False).
Default is False.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the file is COBIs (True) or COHPs (False).
Default is False.</p></li>
<li><p><strong>are_multi_center_cobis</strong> (<em>bool</em>) – Whether the file include multi-center COBIs (True)
or two-center COBIs (False). Default is False.</p></li>
<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the COXXCAR file is from LCFO analysis.</p></li>
<li><p><strong>filename</strong> (<em>PathLike</em>) – The COHPCAR file. If it is None, the default
file name will be chosen, depending on the value of are_coops.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</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_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</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.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L708-L872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Store LOBSTER’s projected DOS and local projected DOS.
The beforehand quantum-chemical calculation was performed with VASP.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.completedos">
<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Link to this definition"></a></dt>
<dd><p>LobsterCompleteDos Object.</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.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos">LobsterCompleteDos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.pdos">
<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Link to this definition"></a></dt>
<dd><p>List of Dict including NumPy arrays with pdos. Access as
pdos[atomindex][‘orbitalstring’][‘Spin.up/Spin.down’].</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.io.lobster.outputs.Doscar.tdos">
<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Link to this definition"></a></dt>
<dd><p>Dos Object of the total density of states.</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.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos">Dos</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.energies">
<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Link to this definition"></a></dt>
<dd><p>Numpy array of the energies at which the DOS was calculated
(in eV, relative to Efermi).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>NDArray</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdensities">
<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Link to this definition"></a></dt>
<dd><p>tdensities[Spin.up]: NumPy array of the total density of states for
the Spin.up contribution at each of the energies. tdensities[Spin.down]: NumPy array
of the total density of states for the Spin.down contribution at each of the energies.
If is_spin_polarized=False, tdensities[Spin.up]: NumPy array of the total density of states.</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.io.lobster.outputs.Doscar.itdensities">
<span class="sig-name descname"><span class="pre">itdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Link to this definition"></a></dt>
<dd><p>itdensities[Spin.up]: NumPy array of the total density of states for
the Spin.up contribution at each of the energies. itdensities[Spin.down]: NumPy array
of the total density of states for the Spin.down contribution at each of the energies.
If is_spin_polarized=False, itdensities[Spin.up]: NumPy array of the total density of states.</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.io.lobster.outputs.Doscar.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether the system is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>doscar</strong> (<em>PathLike</em>) – The DOSCAR file, typically “DOSCAR.lobster”.</p></li>
<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the DOSCAR file is from LCFO analysis.</p></li>
<li><p><strong>structure_file</strong> (<em>PathLike</em>) – For VASP, this is typically “POSCAR”.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Instead of a structure file (preferred),
the Structure can be given directly.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="id0">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd><p>LobsterCompleteDos.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id1">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd><p>Energies.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id2">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd><p>Whether run is spin polarized.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id3">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd><p>Integrated total DOS as a np.array.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id4">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd><p>Projected DOS (PDOS).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id5">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#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></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd><p>Total DOS as a np.array.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="id6">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd><p>Total DOS (TDOS).</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</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">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1355-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" 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>Read FATBAND_x_y.lobster files.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.efermi">
<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.efermi" title="Link to this definition"></a></dt>
<dd><p>Fermi level read from vasprun.xml.</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.io.lobster.outputs.Fatband.eigenvals">
<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals" title="Link to this definition"></a></dt>
<dd><p>Eigenvalues as a dictionary of NumPy arrays of shape (nbands, nkpoints).
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 attribute.
If the band structure is not spin polarized, we only store one data set under Spin.up.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether this was a spin-polarized calculation.</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.io.lobster.outputs.Fatband.kpoints_array">
<span class="sig-name descname"><span class="pre">kpoints_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array" title="Link to this definition"></a></dt>
<dd><p>List of kpoints as NumPy arrays, in frac_coords of the given
lattice by default.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.label_dict">
<span class="sig-name descname"><span class="pre">label_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.label_dict" title="Link to this definition"></a></dt>
<dd><p>Dictionary that links a kpoint (in frac coords or Cartesian
coordinates depending on the coords attribute) to a label.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Union[str, NDArray]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.lattice">
<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.lattice" title="Link to this definition"></a></dt>
<dd><p>Lattice object of reciprocal lattice as read from vasprun.xml.</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.io.lobster.outputs.Fatband.nbands">
<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.nbands" title="Link to this definition"></a></dt>
<dd><p>Number of bands used in the calculation.</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.io.lobster.outputs.Fatband.p_eigenvals">
<span class="sig-name descname"><span class="pre">p_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals" title="Link to this definition"></a></dt>
<dd><p>Dictionary of orbital projections as {spin: array of dict}.
The indices of the array are [band_index, kpoint_index].
The dict is then built the following way: {“string of element”: “string of orbital as read in
from FATBAND file”}. If the band structure is not spin polarized, we only store one data set under Spin.up.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, NDArray]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.structure">
<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.structure" title="Link to this definition"></a></dt>
<dd><p>Structure object.</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="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filenames</strong> (<em>PathLike</em><em> | </em><em>list</em><em>[</em><em>PathLike</em><em>]</em>) – File names or path to a
folder from which all “FATBAND_*” files will be read.</p></li>
<li><p><strong>kpoints_file</strong> (<em>PathLike</em>) – KPOINTS file for bandstructure calculation, typically “KPOINTS”.</p></li>
<li><p><strong>vasprun_file</strong> (<em>PathLike</em>) – Corresponding vasprun.xml file. Instead, the
Fermi level from the DFT run can be provided. Then, this should be set to None.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
<li><p><strong>efermi</strong> (<em>float</em>) – Fermi level in eV.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1582-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
<dd><p>Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_lcfo</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">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1740-L1860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" 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>Read GROSSPOP.lobster/ GROSSPOP.LCFO.lobster files.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop">
<span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
<dd><p>List of dictionaries
including all information about the grosspopulations. Each dictionary contains the following keys:
- ‘element’: The element symbol of the atom.
- ‘Mulliken GP’: A dictionary of Mulliken gross populations, where the keys are the orbital labels and the</p>
<blockquote>
<div><p>values are the corresponding gross populations as strings.</p>
</div></blockquote>
<ul class="simple">
<li><dl class="simple">
<dt>‘Loewdin GP’: A dictionary of Loewdin gross populations, where the keys are the orbital labels and the</dt><dd><p>values are the corresponding gross populations as strings.</p>
</dd>
</dl>
</li>
</ul>
<p>The 0th entry of the list refers to the first atom in GROSSPOP.lobster and so on.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict[str, str| dict[str, str]]]</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>filename</strong> (<em>PathLike</em>) – The “GROSSPOP.lobster” file.</p></li>
<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the GROSSPOP file is in LCFO format.</p></li>
<li><p><strong>list_dict_grosspop</strong> (<em>list</em><em>[</em><em>dict</em><em>]</em>) – All information about the gross populations.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1836-L1860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure_filename</strong> (<em>PathLike</em>) – The POSCAR file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure Object with Mulliken and Loewdin total grosspopulations as site properties.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">is_lcfo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><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">orbitalwise</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">icohpcollection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L342-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" 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>Read ICOXXLIST/ICOXXLIST.LCFO.lobster files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.are_coops">
<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
<dd><p>Whether the file includes COOPs (True) or COHPs (False).</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.io.lobster.outputs.Icohplist.is_lcfo">
<span class="sig-name descname"><span class="pre">is_lcfo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_lcfo" title="Link to this definition"></a></dt>
<dd><p>Whether the ICOXXLIST file is from LCFO analysis.</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.io.lobster.outputs.Icohplist.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether the calculation is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.Icohplist">
<span class="sig-name descname"><span class="pre">Icohplist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>The listfile data of the form: {</dt><dd><dl class="simple">
<dt>bond: {</dt><dd><p>“length”: Bond length,
“number_of_bonds”: Number of bonds,
“icohp”: {Spin.up: ICOHP(Ef)_up, Spin.down: …},
}</p>
</dd>
</dl>
</dd>
</dl>
<p>}</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, Dict[str, Union[float, int, Dict[<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin">Spin</a>, float]]]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.IcohpCollection">
<span class="sig-name descname"><span class="pre">IcohpCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection" title="Link to this definition"></a></dt>
<dd><p>IcohpCollection Object.</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.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection">IcohpCollection</a></p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>is_lcfo</strong> (<em>bool</em>) – Whether the ICOHPLIST file is from LCFO analysis.</p></li>
<li><p><strong>are_coops</strong> (<em>bool</em>) – Whether the file includes COOPs (True) or COHPs (False).
Default is False.</p></li>
<li><p><strong>are_cobis</strong> (<em>bool</em>) – Whether the file is COBIs (True) or COHPs (False).
Default is False.</p></li>
<li><p><strong>filename</strong> (<em>PathLike</em>) – The ICOHPLIST file. If it is None, the default
file name will be chosen, depending on the value of are_coops</p></li>
<li><p><strong>is_spin_polarized</strong> (<em>bool</em>) – Whether the calculation is spin polarized.</p></li>
<li><p><strong>orbitalwise</strong> (<em>bool</em>) – Whether the calculation is orbitalwise.</p></li>
<li><p><strong>icohpcollection</strong> (<a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><em>IcohpCollection</em></a>) – IcohpCollection Object.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohpcollection">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.IcohpCollection" title="pymatgen.electronic_structure.cohp.IcohpCollection"><span class="pre">IcohpCollection</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Link to this definition"></a></dt>
<dd><p>The IcohpCollection object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohplist">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Link to this definition"></a></dt>
<dd><p>The ICOHP list compatible with older version of this class.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2240-L2410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" 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>Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).</p>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">If</span> <span class="pre">filename</span> <span class="pre">==</span> <span class="pre">"hamiltonMatrices.lobster"</span></span></dt>
<dd><dl class="simple">
<dt>onsite_energies (list[NDArray]): Real parts of onsite energies from the</dt><dd><p>matrices each k-point.</p>
</dd>
<dt>average_onsite_energies (dict): Average onsite elements energies for</dt><dd><p>all k-points with keys as basis used in the LOBSTER computation
(uses only real part of matrix).</p>
</dd>
<dt>hamilton_matrices (dict[Spin, NDArray]): The complex Hamilton matrix at each</dt><dd><p>k-point with k-point and spin as keys.</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">If</span> <span class="pre">filename</span> <span class="pre">==</span> <span class="pre">"coefficientMatrices.lobster"</span></span></dt>
<dd><dl class="simple">
<dt>onsite_coefficients (list[NDArray]): Real parts of onsite coefficients</dt><dd><p>from the matrices each k-point.</p>
</dd>
<dt>average_onsite_coefficient (dict): Average onsite elements coefficients</dt><dd><p>for all k-points with keys as basis used in the LOBSTER computation
(uses only real part of matrix).</p>
</dd>
<dt>coefficient_matrices (dict[Spin, NDArray]): The coefficients matrix</dt><dd><p>at each k-point with k-point and spin as keys.</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">If</span> <span class="pre">filename</span> <span class="pre">==</span> <span class="pre">"transferMatrices.lobster"</span></span></dt>
<dd><dl class="simple">
<dt>onsite_transfer (list[NDArray]): Real parts of onsite transfer</dt><dd><p>coefficients from the matrices at each k-point.</p>
</dd>
<dt>average_onsite_transfer (dict): Average onsite elements transfer</dt><dd><p>coefficients for all k-points with keys as basis used in the
LOBSTER computation (uses only real part of matrix).</p>
</dd>
<dt>transfer_matrices (dict[Spin, NDArray]): The coefficients matrix at</dt><dd><p>each k-point with k-point and spin as keys.</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">If</span> <span class="pre">filename</span> <span class="pre">==</span> <span class="pre">"overlapMatrices.lobster"</span></span></dt>
<dd><dl class="simple">
<dt>onsite_overlaps (list[NDArray]): Real parts of onsite overlaps</dt><dd><p>from the matrices each k-point.</p>
</dd>
<dt>average_onsite_overlaps (dict): Average onsite elements overlaps</dt><dd><p>for all k-points with keys as basis used in the LOBSTER
computation (uses only real part of matrix).</p>
</dd>
<dt>overlap_matrices (dict[NDArray]): The overlap matrix at</dt><dd><p>each k-point with k-point as keys.</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>e_fermi</strong> (<em>float</em>) – Fermi level in eV for the structure only.
Relevant if input file contains Hamilton matrices data.</p></li>
<li><p><strong>filename</strong> (<em>PathLike</em>) – The hamiltonMatrices file, typically “hamiltonMatrices.lobster”.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L962-L1352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" 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>Read the lobsterout and evaluate the spilling, save the basis, save warnings, save info.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_functions">
<span class="sig-name descname"><span class="pre">basis_functions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions" title="Link to this definition"></a></dt>
<dd><p>Basis functions that were used in lobster run as strings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_type">
<span class="sig-name descname"><span class="pre">basis_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type" title="Link to this definition"></a></dt>
<dd><p>Basis types that were used in lobster run as strings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.charge_spilling">
<span class="sig-name descname"><span class="pre">charge_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling" title="Link to this definition"></a></dt>
<dd><p>Charge spilling (first entry: result for spin 1,
second entry: result for spin 2 or not present).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.dft_program">
<span class="sig-name descname"><span class="pre">dft_program</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program" title="Link to this definition"></a></dt>
<dd><p>The DFT program used for the calculation of the wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.elements">
<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.elements" title="Link to this definition"></a></dt>
<dd><p>Elements that were present in LOBSTER calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_charge">
<span class="sig-name descname"><span class="pre">has_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge" title="Link to this definition"></a></dt>
<dd><p>Whether CHARGE.lobster is present.</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.io.lobster.outputs.Lobsterout.has_cohpcar">
<span class="sig-name descname"><span class="pre">has_cohpcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar" title="Link to this definition"></a></dt>
<dd><p>Whether COHPCAR.lobster and ICOHPLIST.lobster are present.</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.io.lobster.outputs.Lobsterout.has_madelung">
<span class="sig-name descname"><span class="pre">has_madelung</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung" title="Link to this definition"></a></dt>
<dd><p>Whether SitePotentials.lobster and MadelungEnergies.lobster are present.</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.io.lobster.outputs.Lobsterout.has_coopcar">
<span class="sig-name descname"><span class="pre">has_coopcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar" title="Link to this definition"></a></dt>
<dd><p>Whether COOPCAR.lobster and ICOOPLIST.lobster are present.</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.io.lobster.outputs.Lobsterout.has_cobicar">
<span class="sig-name descname"><span class="pre">has_cobicar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar" title="Link to this definition"></a></dt>
<dd><p>Whether COBICAR.lobster and ICOBILIST.lobster are present.</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.io.lobster.outputs.Lobsterout.has_doscar">
<span class="sig-name descname"><span class="pre">has_doscar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar" title="Link to this definition"></a></dt>
<dd><p>Whether DOSCAR.lobster is present.</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.io.lobster.outputs.Lobsterout.has_doscar_lso">
<span class="sig-name descname"><span class="pre">has_doscar_lso</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso" title="Link to this definition"></a></dt>
<dd><p>Whether DOSCAR.LSO.lobster is present.</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.io.lobster.outputs.Lobsterout.has_projection">
<span class="sig-name descname"><span class="pre">has_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection" title="Link to this definition"></a></dt>
<dd><p>Whether projectionData.lobster is present.</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.io.lobster.outputs.Lobsterout.has_bandoverlaps">
<span class="sig-name descname"><span class="pre">has_bandoverlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps" title="Link to this definition"></a></dt>
<dd><p>Whether bandOverlaps.lobster is present.</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.io.lobster.outputs.Lobsterout.has_density_of_energies">
<span class="sig-name descname"><span class="pre">has_density_of_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies" title="Link to this definition"></a></dt>
<dd><p>Whether DensityOfEnergy.lobster is present.</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.io.lobster.outputs.Lobsterout.has_fatbands">
<span class="sig-name descname"><span class="pre">has_fatbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands" title="Link to this definition"></a></dt>
<dd><p>Whether fatband calculation was performed.</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.io.lobster.outputs.Lobsterout.has_grosspopulation">
<span class="sig-name descname"><span class="pre">has_grosspopulation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation" title="Link to this definition"></a></dt>
<dd><p>Whether GROSSPOP.lobster is present.</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.io.lobster.outputs.Lobsterout.has_polarization">
<span class="sig-name descname"><span class="pre">has_polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_polarization" title="Link to this definition"></a></dt>
<dd><p>Whether POLARIZATION.lobster is present.</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.io.lobster.outputs.Lobsterout.info_lines">
<span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
<dd><p>Additional information on the run.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization">
<span class="sig-name descname"><span class="pre">info_orthonormalization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization" title="Link to this definition"></a></dt>
<dd><p>Information on orthonormalization.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection">
<span class="sig-name descname"><span class="pre">is_restart_from_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection" title="Link to this definition"></a></dt>
<dd><p>Whether that calculation was restarted
from an existing projection file.</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.io.lobster.outputs.Lobsterout.lobster_version">
<span class="sig-name descname"><span class="pre">lobster_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version" title="Link to this definition"></a></dt>
<dd><p>The LOBSTER version.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.number_of_spins">
<span class="sig-name descname"><span class="pre">number_of_spins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins" title="Link to this definition"></a></dt>
<dd><p>The number of spins.</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.io.lobster.outputs.Lobsterout.number_of_threads">
<span class="sig-name descname"><span class="pre">number_of_threads</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads" title="Link to this definition"></a></dt>
<dd><p>How many threads were used.</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.io.lobster.outputs.Lobsterout.timing">
<span class="sig-name descname"><span class="pre">timing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.timing" title="Link to this definition"></a></dt>
<dd><p>Dict with infos on timing.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.total_spilling">
<span class="sig-name descname"><span class="pre">total_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling" title="Link to this definition"></a></dt>
<dd><p>The total spilling for spin channel 1 (and spin channel 2).</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.warning_lines">
<span class="sig-name descname"><span class="pre">warning_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines" title="Link to this definition"></a></dt>
<dd><p>String with all warnings.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str</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>filename</strong> (<em>PathLike</em>) – The lobsterout file.</p></li>
<li><p><strong>**kwargs</strong> – dict to initialize Lobsterout instance</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1179-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
<dd><p>MSONable dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1142-L1177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
<dd><p>Get a dict with all information stored in lobsterout.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2041-L2089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" 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>Read MadelungEnergies.lobster files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken">
<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken" title="Link to this definition"></a></dt>
<dd><p>The Madelung energy based on the Mulliken approach.</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.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin">
<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin" title="Link to this definition"></a></dt>
<dd><p>The Madelung energy based on the Loewdin approach.</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.io.lobster.outputs.MadelungEnergies.ewald_splitting">
<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting" title="Link to this definition"></a></dt>
<dd><p>The Ewald splitting parameter to compute SitePotentials.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The “MadelungEnergies.lobster” file.</p></li>
<li><p><strong>ewald_splitting</strong> (<em>float</em>) – The Ewald splitting parameter to compute SitePotentials.</p></li>
<li><p><strong>madelungenergies_mulliken</strong> (<em>float</em>) – The Madelung energy based on the Mulliken approach.</p></li>
<li><p><strong>madelungenergies_loewdin</strong> (<em>float</em>) – The Madelung energy based on the Loewdin approach.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span><span 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">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L599-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" 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>Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized">
<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Whether the calculation is spin polarized.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.NciCobiList">
<span class="sig-name descname"><span class="pre">NciCobiList</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList" title="Link to this definition"></a></dt>
<dd><p>The listfile data of the form:
{</p>
<blockquote>
<div><dl class="simple">
<dt>bond: {</dt><dd><p>“number_of_atoms”: Number of atoms involved in the multi-center interaction,
“ncicobi”: {Spin.up: Nc-ICOBI(Ef)_up, Spin.down: …},
“interaction_type”: Type of the multi-center interaction,
}</p>
</dd>
</dl>
</div></blockquote>
<p>}</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>
<p>LOBSTER < 4.1.0: no COBI/ICOBI/NcICOBI</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filename</strong> – Name of the NcICOBILIST file.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncicobi_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list" title="Link to this definition"></a></dt>
<dd><p>Returns:
dict: ncicobilist.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POLARIZATION.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_mulliken_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_loewdin_pol_vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2413-L2450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization" 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>Read POLARIZATION.lobster file generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector">
<span class="sig-name descname"><span class="pre">rel_mulliken_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_mulliken_pol_vector" title="Link to this definition"></a></dt>
<dd><p>Relative Mulliken polarization vector.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector">
<span class="sig-name descname"><span class="pre">rel_loewdin_pol_vector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Polarization.rel_loewdin_pol_vector" title="Link to this definition"></a></dt>
<dd><p>Relative Mulliken polarization vector.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[str, float]</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The “POLARIZATION.lobster” file.</p></li>
<li><p><strong>rel_mulliken_pol_vector</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Union</em><em>[</em><em>float</em><em>, </em><em>str</em><em>]</em><em>]</em>) – Relative Mulliken polarization vector.</p></li>
<li><p><strong>rel_loewdin_pol_vector</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Union</em><em>[</em><em>float</em><em>, </em><em>str</em><em>]</em><em>]</em>) – Relative Loewdin polarization vector.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">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">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span 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">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span 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">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2092-L2197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" 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>Read SitePotentials.lobster files generated by LOBSTER.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.atomlist">
<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist" title="Link to this definition"></a></dt>
<dd><p>Atoms in SitePotentials.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.types">
<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.types" title="Link to this definition"></a></dt>
<dd><p>Types of atoms in SitePotentials.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[str]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.num_atoms">
<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms" title="Link to this definition"></a></dt>
<dd><p>Number of atoms in SitePotentials.lobster.</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.io.lobster.outputs.SitePotential.sitepotentials_mulliken">
<span class="sig-name descname"><span class="pre">sitepotentials_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken" title="Link to this definition"></a></dt>
<dd><p>Mulliken potentials of sites in SitePotentials.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin">
<span class="sig-name descname"><span class="pre">sitepotentials_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin" title="Link to this definition"></a></dt>
<dd><p>Loewdin potentials of sites in SitePotentials.lobster.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken">
<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken" title="Link to this definition"></a></dt>
<dd><p>The Madelung energy based on the Mulliken approach.</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.io.lobster.outputs.SitePotential.madelungenergies_loewdin">
<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin" title="Link to this definition"></a></dt>
<dd><p>The Madelung energy based on the Loewdin approach.</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.io.lobster.outputs.SitePotential.ewald_splitting">
<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting" title="Link to this definition"></a></dt>
<dd><p>The Ewald Splitting parameter to compute SitePotentials.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The SitePotentials file, typically “SitePotentials.lobster”.</p></li>
<li><p><strong>ewald_splitting</strong> (<em>float</em>) – Ewald splitting parameter used for computing Madelung energies.</p></li>
<li><p><strong>num_atoms</strong> (<em>int</em>) – Number of atoms in the structure.</p></li>
<li><p><strong>atomlist</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Atoms in the structure.</p></li>
<li><p><strong>types</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Unique atom types in the structure.</p></li>
<li><p><strong>sitepotentials_loewdin</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Loewdin site potentials.</p></li>
<li><p><strong>sitepotentials_mulliken</strong> (<em>list</em><em>[</em><em>float</em><em>]</em>) – Mulliken site potentials.</p></li>
<li><p><strong>madelungenergies_mulliken</strong> (<em>float</em>) – Madelung energy based on the Mulliken approach.</p></li>
<li><p><strong>madelungenergies_loewdin</strong> (<em>float</em>) – Madelung energy based on the Loewdin approach.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2161-L2177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
<dd><p>Get a Structure with Mulliken and Loewdin charges as site properties.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure_filename</strong> (<em>PathLike</em>) – The POSCAR file.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Structure Object with Mulliken and Loewdin charges as site properties.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Loewdin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Mulliken</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1863-L2037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" 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>Read wave function files from LOBSTER and create an VolumetricData object.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.grid">
<span class="sig-name descname"><span class="pre">grid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.grid" title="Link to this definition"></a></dt>
<dd><p>Grid for the wave function [Nx+1, Ny+1, Nz+1].</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[int, int, int]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.points">
<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.points" title="Link to this definition"></a></dt>
<dd><p>Points.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[Tuple[float, float, float]]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.real">
<span class="sig-name descname"><span class="pre">real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.real" title="Link to this definition"></a></dt>
<dd><p>Real parts of wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.imaginary">
<span class="sig-name descname"><span class="pre">imaginary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary" title="Link to this definition"></a></dt>
<dd><p>Imaginary parts of wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.distance">
<span class="sig-name descname"><span class="pre">distance</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.distance" title="Link to this definition"></a></dt>
<dd><p>Distances to the first point in wave function file.</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[float]</p>
</dd>
</dl>
</dd></dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The wavecar file from LOBSTER.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The Structure object.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1997-L2005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
<dd><p>Get a VolumetricData object including the density part of the wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>VolumetricData</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1987-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
<dd><p>Get a VolumetricData object including the imaginary part of the wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>VolumetricData</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1977-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
<dd><p>Get a VolumetricData object including the real part of the wave function.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>VolumetricData</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</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></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L1923-L1975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
<dd><p>Create the VolumetricData instances.</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>grid</strong> (<em>tuple</em><em>[</em><em>int</em><em>, </em><em>int</em><em>, </em><em>int</em><em>]</em>) – Grid on which wavefunction was calculated, e.g. (1, 2, 2).</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The Structure object.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'real'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'imaginary'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'density'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2007-L2037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
<dd><p>Save the wave function in a file that can be read by VESTA.</p>
<dl class="simple">
<dt>This will only work if the wavefunction from lobster is constructed with:</dt><dd><p>“printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0
coordinates 1.0 1.0 1.0 box bandlist 1 2 3 4 5 6 ”
or similar (the whole unit cell has to be covered!).</p>
</dd>
</dl>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>filename</strong> (<em>PathLike</em>) – The output file, e.g. “WAVECAR.vasp”.</p></li>
<li><p><strong>part</strong> (<em>"real"</em><em> | </em><em>"imaginary"</em><em> | </em><em>"density"</em><em>]</em>) – Part of the wavefunction to save.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/lobster/outputs.py#L2200-L2237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
<dd><p>Get Orbitals from string representations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>orbs</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – Orbitals, e.g. [“2p_x”, “3s”].</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Orbital label, orbitals.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>tuple[str, list[tuple[int, <a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital">Orbital</a>]]]</p>
</dd>
</dl>
</dd></dl>
</section>
</section>
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