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<li><a class="reference internal" href="#">pymatgen.io.abinit package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.abiobjects">pymatgen.io.abinit.abiobjects module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble"><code class="docutils literal notranslate"><span class="pre">AbivarAble</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars"><code class="docutils literal notranslate"><span class="pre">AbivarAble.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Constraints"><code class="docutils literal notranslate"><span class="pre">Constraints</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars"><code class="docutils literal notranslate"><span class="pre">Constraints.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons"><code class="docutils literal notranslate"><span class="pre">Electrons</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict"><code class="docutils literal notranslate"><span class="pre">Electrons.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict"><code class="docutils literal notranslate"><span class="pre">Electrons.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden"><code class="docutils literal notranslate"><span class="pre">Electrons.nspden</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor"><code class="docutils literal notranslate"><span class="pre">Electrons.nspinor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol"><code class="docutils literal notranslate"><span class="pre">Electrons.nsppol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars"><code class="docutils literal notranslate"><span class="pre">Electrons.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars"><code class="docutils literal notranslate"><span class="pre">ElectronsAlgorithm.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.inclvkb</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.to_abivars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_cg</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_direct_diago</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock"><code class="docutils literal notranslate"><span class="pre">ExcHamiltonian.use_haydock</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.HilbertTransform"><code class="docutils literal notranslate"><span class="pre">HilbertTransform</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars"><code class="docutils literal notranslate"><span class="pre">HilbertTransform.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling"><code class="docutils literal notranslate"><span class="pre">KSampling</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict"><code class="docutils literal notranslate"><span class="pre">KSampling.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density"><code class="docutils literal notranslate"><span class="pre">KSampling.automatic_density()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path"><code class="docutils literal notranslate"><span class="pre">KSampling.explicit_path()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict"><code class="docutils literal notranslate"><span class="pre">KSampling.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered"><code class="docutils literal notranslate"><span class="pre">KSampling.gamma_centered()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only"><code class="docutils literal notranslate"><span class="pre">KSampling.gamma_only()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous"><code class="docutils literal notranslate"><span class="pre">KSampling.is_homogeneous</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst"><code class="docutils literal notranslate"><span class="pre">KSampling.monkhorst()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic"><code class="docutils literal notranslate"><span class="pre">KSampling.monkhorst_automatic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure"><code class="docutils literal notranslate"><span class="pre">KSampling.path_from_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars"><code class="docutils literal notranslate"><span class="pre">KSampling.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSamplingModes"><code class="docutils literal notranslate"><span class="pre">KSamplingModes</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.automatic</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.monkhorst</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path"><code class="docutils literal notranslate"><span class="pre">KSamplingModes.path</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction"><code class="docutils literal notranslate"><span class="pre">ModelDielectricFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars"><code class="docutils literal notranslate"><span class="pre">ModelDielectricFunction.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel"><code class="docutils literal notranslate"><span class="pre">PPModel</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict"><code class="docutils literal notranslate"><span class="pre">PPModel.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel"><code class="docutils literal notranslate"><span class="pre">PPModel.as_ppmodel()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict"><code class="docutils literal notranslate"><span class="pre">PPModel.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel"><code class="docutils literal notranslate"><span class="pre">PPModel.get_noppmodel()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars"><code class="docutils literal notranslate"><span class="pre">PPModel.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes"><code class="docutils literal notranslate"><span class="pre">PPModelModes</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid"><code class="docutils literal notranslate"><span class="pre">PPModelModes.farid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby"><code class="docutils literal notranslate"><span class="pre">PPModelModes.godby</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten"><code class="docutils literal notranslate"><span class="pre">PPModelModes.hybersten</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden"><code class="docutils literal notranslate"><span class="pre">PPModelModes.linden</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel"><code class="docutils literal notranslate"><span class="pre">PPModelModes.noppmodel</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.IONMOV_DEFAULT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.OPTCELL_DEFAULT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.atoms_and_cell()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.atoms_only()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.move_atoms</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.move_cell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars"><code class="docutils literal notranslate"><span class="pre">RelaxationMethod.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Screening"><code class="docutils literal notranslate"><span class="pre">Screening</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars"><code class="docutils literal notranslate"><span class="pre">Screening.to_abivars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert"><code class="docutils literal notranslate"><span class="pre">Screening.use_hilbert</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SelfEnergy"><code class="docutils literal notranslate"><span class="pre">SelfEnergy</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.gwcalctyp</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.symsigma</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.to_abivars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel"><code class="docutils literal notranslate"><span class="pre">SelfEnergy.use_ppmodel</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing"><code class="docutils literal notranslate"><span class="pre">Smearing</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict"><code class="docutils literal notranslate"><span class="pre">Smearing.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing"><code class="docutils literal notranslate"><span class="pre">Smearing.as_smearing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict"><code class="docutils literal notranslate"><span class="pre">Smearing.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.mode"><code class="docutils literal notranslate"><span class="pre">Smearing.mode</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing"><code class="docutils literal notranslate"><span class="pre">Smearing.nosmearing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars"><code class="docutils literal notranslate"><span class="pre">Smearing.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode"><code class="docutils literal notranslate"><span class="pre">SpinMode</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict"><code class="docutils literal notranslate"><span class="pre">SpinMode.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode"><code class="docutils literal notranslate"><span class="pre">SpinMode.as_spinmode()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict"><code class="docutils literal notranslate"><span class="pre">SpinMode.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars"><code class="docutils literal notranslate"><span class="pre">SpinMode.to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.mode"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.mode</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nspden</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nspinor</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol"><code class="docutils literal notranslate"><span class="pre">SpinModeTuple.nsppol</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.contract"><code class="docutils literal notranslate"><span class="pre">contract()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars"><code class="docutils literal notranslate"><span class="pre">lattice_from_abivars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.species_by_znucl"><code class="docutils literal notranslate"><span class="pre">species_by_znucl()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars"><code class="docutils literal notranslate"><span class="pre">structure_from_abivars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars"><code class="docutils literal notranslate"><span class="pre">structure_to_abivars()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.abitimer">pymatgen.io.abinit.abitimer module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer"><code class="docutils literal notranslate"><span class="pre">AbinitTimer</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.cpuwall_histogram()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_dataframe()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_section()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.get_values()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.names_and_values()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.ncpus</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.order_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.pie()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.scatter_hist()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.sum_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.to_csv()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.to_table()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable"><code class="docutils literal notranslate"><span class="pre">AbinitTimer.totable()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.BEGIN_TAG</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.END_TAG</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.Error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.filenames</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.get_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.parse()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.pefficiency()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_all()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_efficiency()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_pie()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.plot_stacked_hist()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.section_names()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.summarize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.timers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk"><code class="docutils literal notranslate"><span class="pre">AbinitTimerParser.walk()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.FIELDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.NUMERIC_FIELDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.STR_FIELDS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.fake()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_csvline()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple"><code class="docutils literal notranslate"><span class="pre">AbinitTimerSection.to_tuple()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.bad_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.good_sections()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable"><code class="docutils literal notranslate"><span class="pre">ParallelEfficiency.totable()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.abitimer.alternate"><code class="docutils literal notranslate"><span class="pre">alternate()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.inputs">pymatgen.io.abinit.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput"><code class="docutils literal notranslate"><span class="pre">AbstractInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy"><code class="docutils literal notranslate"><span class="pre">AbstractInput.deepcopy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.pop_vars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.remove_vars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.set_vars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin"><code class="docutils literal notranslate"><span class="pre">AbstractInput.set_vars_ifnotin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str"><code class="docutils literal notranslate"><span class="pre">AbstractInput.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.vars"><code class="docutils literal notranslate"><span class="pre">AbstractInput.vars</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput.write"><code class="docutils literal notranslate"><span class="pre">AbstractInput.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.Error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.add_abiobjects()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.comment</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.isnc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.ispaw</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.new_with_vars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pop_irdvars()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pop_tolerances()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.pseudos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_comment()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_gamma_sampling()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_kmesh()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_kpath()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_spin_mode()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.set_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInput.vars</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.Error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.addnew_from()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.append()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.deepcopy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.extend()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.from_inputs()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.has_same_structures</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.isnc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.ispaw</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.ndtset</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.pseudos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.replicate_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.split_datasets()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write"><code class="docutils literal notranslate"><span class="pre">BasicMultiDataset.write()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode"><code class="docutils literal notranslate"><span class="pre">ShiftMode</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered"><code class="docutils literal notranslate"><span class="pre">ShiftMode.GammaCentered</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack"><code class="docutils literal notranslate"><span class="pre">ShiftMode.MonkhorstPack</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric"><code class="docutils literal notranslate"><span class="pre">ShiftMode.OneSymmetric</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric"><code class="docutils literal notranslate"><span class="pre">ShiftMode.Symmetric</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object"><code class="docutils literal notranslate"><span class="pre">ShiftMode.from_object()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.as_structure"><code class="docutils literal notranslate"><span class="pre">as_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.calc_shiftk"><code class="docutils literal notranslate"><span class="pre">calc_shiftk()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ebands_input"><code class="docutils literal notranslate"><span class="pre">ebands_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.gs_input"><code class="docutils literal notranslate"><span class="pre">gs_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input"><code class="docutils literal notranslate"><span class="pre">ion_ioncell_relax_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.inputs.num_valence_electrons"><code class="docutils literal notranslate"><span class="pre">num_valence_electrons()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.netcdf">pymatgen.io.abinit.netcdf module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.AbinitHeader"><code class="docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str"><code class="docutils literal notranslate"><span class="pre">AbinitHeader.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string"><code class="docutils literal notranslate"><span class="pre">AbinitHeader.to_string()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader"><code class="docutils literal notranslate"><span class="pre">EtsfReader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols"><code class="docutils literal notranslate"><span class="pre">EtsfReader.chemical_symbols()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_abinit_hdr()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_abinit_xcfunc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure"><code class="docutils literal notranslate"><span class="pre">EtsfReader.read_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol"><code class="docutils literal notranslate"><span class="pre">EtsfReader.type_idx_from_symbol()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT"><code class="docutils literal notranslate"><span class="pre">NO_DEFAULT</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader"><code class="docutils literal notranslate"><span class="pre">NetcdfReader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.Error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.close()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.print_tree()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_dimvalue()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_keys()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_variable()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.read_varnames()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree"><code class="docutils literal notranslate"><span class="pre">NetcdfReader.walk_tree()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError"><code class="docutils literal notranslate"><span class="pre">NetcdfReaderError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.as_etsfreader"><code class="docutils literal notranslate"><span class="pre">as_etsfreader()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.as_ncreader"><code class="docutils literal notranslate"><span class="pre">as_ncreader()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata"><code class="docutils literal notranslate"><span class="pre">structure_from_ncdata()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.pseudos">pymatgen.io.abinit.pseudos module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader"><code class="docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.Z_val</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.l_local</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.l_max</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">AbinitPseudo.supports_soc</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Hint"><code class="docutils literal notranslate"><span class="pre">Hint</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Hint.as_dict"><code class="docutils literal notranslate"><span class="pre">Hint.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Hint.from_dict"><code class="docutils literal notranslate"><span class="pre">Hint.from_dict()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.fhi_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.gth_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.hgh_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.oncvpsp_header()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header"><code class="docutils literal notranslate"><span class="pre">NcAbinitHeader.tm_header()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.Z_val</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.l_local</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.l_max</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.nlcc_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary"><code class="docutils literal notranslate"><span class="pre">NcAbinitPseudo.summary</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo"><code class="docutils literal notranslate"><span class="pre">NcPseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc"><code class="docutils literal notranslate"><span class="pre">NcPseudo.has_nlcc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius"><code class="docutils literal notranslate"><span class="pre">NcPseudo.nlcc_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore"><code class="docutils literal notranslate"><span class="pre">NcPseudo.rcore</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader"><code class="docutils literal notranslate"><span class="pre">PawAbinitHeader</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header"><code class="docutils literal notranslate"><span class="pre">PawAbinitHeader.paw_header()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo.paw_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">PawAbinitPseudo.supports_soc</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo"><code class="docutils literal notranslate"><span class="pre">PawPseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawPseudo.paw_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore"><code class="docutils literal notranslate"><span class="pre">PawPseudo.rcore</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.Z_val</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.ae_core_density()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.ae_partial_waves()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.l_local</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.l_max</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.paw_radius</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_densities()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_projectors()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.plot_waves()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.projector_functions()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.pseudo_core_density()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.pseudo_partial_waves</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.root()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.supports_soc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs"><code class="docutils literal notranslate"><span class="pre">PawXmlSetup.yield_figs()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo"><code class="docutils literal notranslate"><span class="pre">Pseudo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.Z"><code class="docutils literal notranslate"><span class="pre">Pseudo.Z</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val"><code class="docutils literal notranslate"><span class="pre">Pseudo.Z_val</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_pseudo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile"><code class="docutils literal notranslate"><span class="pre">Pseudo.as_tmpfile()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.basename"><code class="docutils literal notranslate"><span class="pre">Pseudo.basename</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5"><code class="docutils literal notranslate"><span class="pre">Pseudo.compute_md5()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path"><code class="docutils literal notranslate"><span class="pre">Pseudo.djrepo_path</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.element"><code class="docutils literal notranslate"><span class="pre">Pseudo.element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath"><code class="docutils literal notranslate"><span class="pre">Pseudo.filepath</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict"><code class="docutils literal notranslate"><span class="pre">Pseudo.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file"><code class="docutils literal notranslate"><span class="pre">Pseudo.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report"><code class="docutils literal notranslate"><span class="pre">Pseudo.has_dojo_report</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints"><code class="docutils literal notranslate"><span class="pre">Pseudo.has_hints</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy"><code class="docutils literal notranslate"><span class="pre">Pseudo.hint_for_accuracy()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc"><code class="docutils literal notranslate"><span class="pre">Pseudo.isnc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw"><code class="docutils literal notranslate"><span class="pre">Pseudo.ispaw</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local"><code class="docutils literal notranslate"><span class="pre">Pseudo.l_local</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max"><code class="docutils literal notranslate"><span class="pre">Pseudo.l_max</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.md5"><code class="docutils literal notranslate"><span class="pre">Pseudo.md5()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile"><code class="docutils literal notranslate"><span class="pre">Pseudo.open_pspsfile()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.summary"><code class="docutils literal notranslate"><span class="pre">Pseudo.summary</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc"><code class="docutils literal notranslate"><span class="pre">Pseudo.supports_soc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol"><code class="docutils literal notranslate"><span class="pre">Pseudo.symbol</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str"><code class="docutils literal notranslate"><span class="pre">Pseudo.to_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo.type"><code class="docutils literal notranslate"><span class="pre">Pseudo.type</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParseError"><code class="docutils literal notranslate"><span class="pre">PseudoParseError</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser"><code class="docutils literal notranslate"><span class="pre">PseudoParser</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error"><code class="docutils literal notranslate"><span class="pre">PseudoParser.Error</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse"><code class="docutils literal notranslate"><span class="pre">PseudoParser.parse()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.format</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.psp_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod"><code class="docutils literal notranslate"><span class="pre">PseudoParser.ppdesc.pspcod</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc"><code class="docutils literal notranslate"><span class="pre">PseudoParser.read_ppdesc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory"><code class="docutils literal notranslate"><span class="pre">PseudoParser.scan_directory()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable"><code class="docutils literal notranslate"><span class="pre">PseudoTable</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements"><code class="docutils literal notranslate"><span class="pre">PseudoTable.all_combinations_for_elements()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc"><code class="docutils literal notranslate"><span class="pre">PseudoTable.allnc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw"><code class="docutils literal notranslate"><span class="pre">PseudoTable.allpaw</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict"><code class="docutils literal notranslate"><span class="pre">PseudoTable.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.as_table()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict"><code class="docutils literal notranslate"><span class="pre">PseudoTable.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir"><code class="docutils literal notranslate"><span class="pre">PseudoTable.from_dir()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure"><code class="docutils literal notranslate"><span class="pre">PseudoTable.get_pseudos_for_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete"><code class="docutils literal notranslate"><span class="pre">PseudoTable.is_complete()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.print_table()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol"><code class="docutils literal notranslate"><span class="pre">PseudoTable.pseudo_with_symbol()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols"><code class="docutils literal notranslate"><span class="pre">PseudoTable.pseudos_with_symbols()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.select"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_family()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_rows()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols"><code class="docutils literal notranslate"><span class="pre">PseudoTable.select_symbols()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z"><code class="docutils literal notranslate"><span class="pre">PseudoTable.sort_by_z()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted"><code class="docutils literal notranslate"><span class="pre">PseudoTable.sorted()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table"><code class="docutils literal notranslate"><span class="pre">PseudoTable.to_table()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report"><code class="docutils literal notranslate"><span class="pre">PseudoTable.with_dojo_report()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist"><code class="docutils literal notranslate"><span class="pre">PseudoTable.zlist</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.RadialFunction"><code class="docutils literal notranslate"><span class="pre">RadialFunction</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh"><code class="docutils literal notranslate"><span class="pre">RadialFunction.mesh</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.RadialFunction.values"><code class="docutils literal notranslate"><span class="pre">RadialFunction.values</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.l2str"><code class="docutils literal notranslate"><span class="pre">l2str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.str2l"><code class="docutils literal notranslate"><span class="pre">str2l()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.abinit.variable">pymatgen.io.abinit.variable module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable"><code class="docutils literal notranslate"><span class="pre">InputVariable</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.basename"><code class="docutils literal notranslate"><span class="pre">InputVariable.basename</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.dataset"><code class="docutils literal notranslate"><span class="pre">InputVariable.dataset</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.format_list"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_list()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_list2d()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar"><code class="docutils literal notranslate"><span class="pre">InputVariable.format_scalar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.get_value"><code class="docutils literal notranslate"><span class="pre">InputVariable.get_value()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.name"><code class="docutils literal notranslate"><span class="pre">InputVariable.name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable.units"><code class="docutils literal notranslate"><span class="pre">InputVariable.units</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.abinit.variable.flatten"><code class="docutils literal notranslate"><span class="pre">flatten()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.io.abinit">
<span id="pymatgen-io-abinit-package"></span><h1>pymatgen.io.abinit package<a class="headerlink" href="#module-pymatgen.io.abinit" title="Link to this heading"></a></h1>
<p>This package implements basic input and output capabilities for Abinit.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.abinit.abiobjects">
<span id="pymatgen-io-abinit-abiobjects-module"></span><h2>pymatgen.io.abinit.abiobjects module<a class="headerlink" href="#module-pymatgen.io.abinit.abiobjects" title="Link to this heading"></a></h2>
<p>Low-level classes and functions to work with Abinit input files.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbivarAble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L307-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>An AbivarAble object provides a method to_abivars that returns a dictionary with the abinit variables.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L310-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Constraints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1017-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>Define the constraints for structural relaxation.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1020-L1022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</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">nband</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">fband</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">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</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/abinit/abiobjects.py#L571-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>The electronic degrees of freedom.</p>
<p>Constructor for Electrons 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>comment</strong> – String comment for Electrons</p></li>
<li><p><strong>charge</strong> – Total charge of the system. Default is 0.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L616-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON friendly dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.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/abinit/abiobjects.py#L630-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspden">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspden</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Link to this definition"></a></dt>
<dd><p>Number of independent density components.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspinor">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspinor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Link to this definition"></a></dt>
<dd><p>Number of independent spinor components.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nsppol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nsppol</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/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Link to this definition"></a></dt>
<dd><p>Number of independent spin polarizations.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L641-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectronsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/abiobjects.py#L513-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Variables controlling the SCF/NSCF algorithm.</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>iprcell</strong> – 1 if the cell is fixed, 2 if the cell is relaxed.</p></li>
<li><p><strong>iscf</strong> – SCF algorithm.</p></li>
<li><p><strong>diemac</strong> – Macroscopic dielectric constant.</p></li>
<li><p><strong>diemix</strong> – Mixing parameter for the electric field.</p></li>
<li><p><strong>diemixmag</strong> – Mixing parameter for the magnetic field.</p></li>
<li><p><strong>dielam</strong> – Damping factor for the electric field.</p></li>
<li><p><strong>diegap</strong> – Energy gap for the dielectric function.</p></li>
<li><p><strong>dielng</strong> – Length of the electric field.</p></li>
<li><p><strong>diecut</strong> – Cutoff for the dielectric function.</p></li>
<li><p><strong>nstep</strong> – Maximum number of SCF iterations.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L554-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get JSON-able dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.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/abinit/abiobjects.py#L562-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L550-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with Abinit input variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcHamiltonian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_loband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mbpt_sciss</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coulomb_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</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">exc_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'TDA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'haydock'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_lf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_freq_mesh</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">zcut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><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/abinit/abiobjects.py#L1556-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>Contain parameters for the solution of the Bethe-Salpeter equation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>bs_loband</strong> – Lowest band index (Fortran convention) used in the e-h basis set.
Can be scalar or array of shape (nsppol,). Must be >= 1 and <= nband</p></li>
<li><p><strong>nband</strong> – Max band index used in the e-h basis set.</p></li>
<li><p><strong>mbpt_sciss</strong> – Scissors energy in Hartree.</p></li>
<li><p><strong>coulomb_mode</strong> – Treatment of the Coulomb term.</p></li>
<li><p><strong>ecuteps</strong> – Cutoff energy for W in Hartree.</p></li>
<li><p><strong>mdf_epsinf</strong> – Macroscopic dielectric function <span class="math notranslate nohighlight">\(\\epsilon_\\inf\)</span> used in
the model dielectric function.</p></li>
<li><p><strong>exc_type</strong> – Approximation used for the BSE Hamiltonian</p></li>
<li><p><strong>with_lf</strong> – True if local field effects are included <==> exchange term is included</p></li>
<li><p><strong>bs_freq_mesh</strong> – Frequency mesh for the macroscopic dielectric function (start, stop, step) in Ha.</p></li>
<li><p><strong>zcut</strong> – Broadening parameter in Ha.</p></li>
<li><p><strong>**kwargs</strong> – Extra keywords.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inclvkb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Link to this definition"></a></dt>
<dd><p>Treatment of the dipole matrix element (NC pseudos, default is 2).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1670-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_cg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Link to this definition"></a></dt>
<dd><p>True if we are using the conjugate gradient method.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_direct_diago</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Link to this definition"></a></dt>
<dd><p>True if we are performing the direct diagonalization of the BSE Hamiltonian.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_haydock</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Link to this definition"></a></dt>
<dd><p>True if we are using the Haydock iterative technique.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HilbertTransform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nomegasf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">domegasf</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">spmeth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqre</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">freqremax</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">nfreqim</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">freqremin</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/abinit/abiobjects.py#L1253-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>Parameters for the Hilbert-transform method (Screening code)
i.e. the parameters defining the frequency mesh used for the spectral function
and the frequency mesh used for the polarizability.</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>nomegasf</strong> – Number of points for sampling the spectral function along the real axis.</p></li>
<li><p><strong>domegasf</strong> – Step in Ha for the linear mesh used for the spectral function.</p></li>
<li><p><strong>spmeth</strong> – Algorithm for the representation of the delta function.</p></li>
<li><p><strong>nfreqre</strong> – Number of points along the real axis (linear mesh).</p></li>
<li><p><strong>freqremax</strong> – Maximum frequency for W along the real axis (in hartree).</p></li>
<li><p><strong>nfreqim</strong> – Number of point along the imaginary axis (Gauss-Legendre mesh).</p></li>
<li><p><strong>freqremin</strong> – Minimum frequency for W along the real axis (in hartree).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1291-L1303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSampling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">KSamplingModes.monkhorst</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</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">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</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">comment</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/abinit/abiobjects.py#L666-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Input variables defining the K-point sampling.</p>
<p>Highly flexible constructor for KSampling objects. The flexibility comes
at the cost of usability and in general, it is recommended that you use
the default constructor only if you know exactly what you are doing and
requires the flexibility. For most usage cases, the object be constructed
far more easily using the convenience static constructors:</p>
<blockquote>
<div><ol class="arabic simple">
<li><p>gamma_only</p></li>
<li><p>gamma_centered</p></li>
<li><p>monkhorst</p></li>
<li><p>monkhorst_automatic</p></li>
<li><p>path</p></li>
</ol>
</div></blockquote>
<p>and it is recommended that you use those.</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>mode</strong> – Mode for generating k-poits. Use one of the KSamplingModes enum types.</p></li>
<li><p><strong>num_kpts</strong> – Number of kpoints if mode is “automatic”
Number of division for the sampling of the smallest segment if mode is “path”.
Not used for the other modes</p></li>
<li><p><strong>kpts</strong> – Number of divisions. Even when only a single specification is
required, e.g. in the automatic scheme, the kpts should still
be specified as a 2D array. e.g. [[20]] or [[2,2,2]].</p></li>
<li><p><strong>kpt_shifts</strong> – Shifts for Kpoints.</p></li>
<li><p><strong>use_symmetries</strong> – False if spatial symmetries should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – False if time-reversal symmetry should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>kpts_weights</strong> – Optional weights for kpoints. For explicit kpoints.</p></li>
<li><p><strong>chksymbreak</strong> – Abinit input variable: check whether the BZ sampling preserves the symmetry of the crystal.</p></li>
<li><p><strong>comment</strong> – String comment for Kpoints</p></li>
</ul>
</dd>
</dl>
<div class="admonition note">
<p class="admonition-title">Note</p>
<p>The default behavior of the constructor is monkhorst.</p>
</div>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L990-L1005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get JSON-able dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.automatic_density">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</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">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L941-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Link to this definition"></a></dt>
<dd><p>Get an automatic Kpoint object based on a structure and a kpoint
density. Uses Gamma centered meshes for hexagonal cells and Monkhorst-Pack grids otherwise.</p>
<dl class="simple">
<dt>Algorithm:</dt><dd><p>Uses a simple approach scaling the number of divisions along each
reciprocal lattice vector proportional to its length.</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>structure</strong> – Input structure</p></li>
<li><p><strong>kppa</strong> – Grid density</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.explicit_path">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpath_bounds</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/abinit/abiobjects.py#L936-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Link to this definition"></a></dt>
<dd><p>See _path for the meaning of the variables.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.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/abinit/abiobjects.py#L1007-L1014"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_centered">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_centered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L799-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Link to this definition"></a></dt>
<dd><p>Convenient static constructor for an automatic Gamma centered Kpoint grid.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpts</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>use_symmetries</strong> – False if spatial symmetries should not be used
to reduce the number of independent k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – False if time-reversal symmetry should not be used
to reduce the number of independent k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>KSampling object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_only">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_only</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L794-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Link to this definition"></a></dt>
<dd><p>Gamma-only sampling.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_homogeneous</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/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Link to this definition"></a></dt>
<dd><p>Homogeneous sampling.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</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">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</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/abinit/abiobjects.py#L822-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Link to this definition"></a></dt>
<dd><p>Convenient static constructor for a Monkhorst-Pack mesh.</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>ngkpt</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>shiftk</strong> – Shift to be applied to the kpoints.</p></li>
<li><p><strong>use_symmetries</strong> – Use spatial symmetries to reduce the number of k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – Use time-reversal symmetry to reduce the number of k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>KSampling object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</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">comment</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/abinit/abiobjects.py#L853-L889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Link to this definition"></a></dt>
<dd><p>Convenient static constructor for an automatic Monkhorst-Pack mesh.</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> – Structure object.</p></li>
<li><p><strong>ngkpt</strong> – Subdivisions N_1, N_2 and N_3 along reciprocal lattice vectors.</p></li>
<li><p><strong>use_symmetries</strong> – Use spatial symmetries to reduce the number of k-points.</p></li>
<li><p><strong>use_time_reversal</strong> – Use time-reversal symmetry to reduce the number of k-points.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>KSampling object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.path_from_structure">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</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/abinit/abiobjects.py#L927-L934"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Link to this definition"></a></dt>
<dd><p>See _path for the meaning of the variables.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L986-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSamplingModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L657-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Enum if the different samplings of the BZ.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.automatic">
<span class="sig-name descname"><span class="pre">automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst">
<span class="sig-name descname"><span class="pre">monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.path">
<span class="sig-name descname"><span class="pre">path</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" 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.abinit.abiobjects.ModelDielectricFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ModelDielectricFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</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/abinit/abiobjects.py#L1306-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>Model dielectric function used for BSE calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>mdf_epsinf</strong> – Value of epsilon_infinity.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1316-L1318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Return dictionary with abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'godby'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plasmon_freq</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/abinit/abiobjects.py#L1164-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Parameters defining the plasmon-pole technique.
The common way to instantiate a PPModel object is via the class method PPModel.as_ppmodel(string).</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>mode</strong> – ppmodel type</p></li>
<li><p><strong>plasmon_freq</strong> – Plasmon frequency in Ha.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1238-L1245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get JSON-able dict representation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_ppmodel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</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/abinit/abiobjects.py#L1170-L1194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Link to this definition"></a></dt>
<dd><p>Constructs an instance of PPModel from obj.</p>
<dl class="simple">
<dt>Accepts obj in the form:</dt><dd><ul class="simple">
<li><p>PPmodel instance</p></li>
<li><p>string. e.g “godby:12.3 eV”, “linden”.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.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/abinit/abiobjects.py#L1247-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_noppmodel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1233-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Link to this definition"></a></dt>
<dd><p>Calculation without plasmon-pole model.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1227-L1231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModelModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1153-L1161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Different kind of plasmon-pole models.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.farid">
<span class="sig-name descname"><span class="pre">farid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.godby">
<span class="sig-name descname"><span class="pre">godby</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.hybersten">
<span class="sig-name descname"><span class="pre">hybersten</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.linden">
<span class="sig-name descname"><span class="pre">linden</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel">
<span class="sig-name descname"><span class="pre">noppmodel</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" 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.abinit.abiobjects.RelaxationMethod">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationMethod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/abiobjects.py#L1025-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>This object stores the variables for the (constrained) structural optimization
ionmov and optcell specify the type of relaxation.
The other variables are optional and their use depend on ionmov and optcell.
A None value indicates that we use abinit default. Default values can
be modified by passing them to the constructor.
The set of variables are constructed in to_abivars depending on ionmov and optcell.</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>ionmov</strong> – The type of relaxation for the ions.</p></li>
<li><p><strong>optcell</strong> – The type of relaxation for the unit cell.</p></li>
<li><p><strong>ntime</strong> – Maximum number of iterations.</p></li>
<li><p><strong>dilatmx</strong> – Maximum allowed cell volume change.</p></li>
<li><p><strong>ecutsm</strong> – Energy convergence criterion.</p></li>
<li><p><strong>strfact</strong> – Stress convergence criterion.</p></li>
<li><p><strong>tolmxf</strong> – Force convergence criterion.</p></li>
<li><p><strong>strtarget</strong> – Target stress.</p></li>
<li><p><strong>atoms_constraints</strong> – Constraints for the atoms.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT">
<span class="sig-name descname"><span class="pre">IONMOV_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT">
<span class="sig-name descname"><span class="pre">OPTCELL_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1136-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Link to this definition"></a></dt>
<dd><p>Convert to dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_and_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</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/abinit/abiobjects.py#L1086-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Link to this definition"></a></dt>
<dd><p>Relax atomic positions as well as unit cell.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</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/abinit/abiobjects.py#L1079-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Link to this definition"></a></dt>
<dd><p>Relax atomic positions, keep unit cell fixed.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.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/abinit/abiobjects.py#L1143-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dictionary.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Link to this definition"></a></dt>
<dd><p>True if atoms must be moved.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Link to this definition"></a></dt>
<dd><p>True if lattice parameters must be optimized.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1107-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Screening</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'one_shot'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hilbert</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">ecutwfn</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">inclvkb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</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/abinit/abiobjects.py#L1326-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>This object defines the parameters used for the
computation of the screening function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ecuteps</strong> – Cutoff energy for the screening (Ha units).</p></li>
<li><p><strong>function</strong> (<em>nband Number</em><em> of </em><em>bands for the Green's</em>)</p></li>
<li><p><strong>w_type</strong> – Screening type</p></li>
<li><p><strong>sc_mode</strong> – Self-consistency mode.</p></li>
<li><p><strong>hilbert</strong> – Instance of HilbertTransform defining the parameters for the Hilber transform method.</p></li>
<li><p><strong>ecutwfn</strong> – Cutoff energy for the wavefunctions (Default: ecutwfn == ecut).</p></li>
<li><p><strong>inclvkb</strong> – Option for the treatment of the dipole matrix elements (NC pseudos).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1399-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.use_hilbert">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_hilbert</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Link to this definition"></a></dt>
<dd><p>True if we are using the Hilbert transform method.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfEnergy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutsigx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screening</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_qprange</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppmodel</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">ecuteps</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">ecutwfn</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">gwpara</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</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/abinit/abiobjects.py#L1421-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
<p>Define the parameters used for the computation of the self-energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>se_type</strong> – Type of self-energy (str)</p></li>
<li><p><strong>sc_mode</strong> – Self-consistency mode.</p></li>
<li><p><strong>nband</strong> – Number of bands for the Green’s function</p></li>
<li><p><strong>ecutsigx</strong> – Cutoff energy for the exchange part of the self-energy (Ha units).</p></li>
<li><p><strong>screening</strong> – Screening instance.</p></li>
<li><p><strong>gw_qprange</strong> – Option for the automatic selection of k-points and bands for GW corrections.
See Abinit docs for more detail. The default value makes the code computie the
QP energies for all the point in the IBZ and one band above and one band below the Fermi level.</p></li>
<li><p><strong>ppmodel</strong> – PPModel instance with the parameters used for the plasmon-pole technique.</p></li>
<li><p><strong>ecuteps</strong> – Cutoff energy for the screening (Ha units).</p></li>
<li><p><strong>ecutwfn</strong> – Cutoff energy for the wavefunctions (Default: ecutwfn == ecut).</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gwcalctyp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Link to this definition"></a></dt>
<dd><p>The value of the gwcalctyp input variable.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symsigma</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Link to this definition"></a></dt>
<dd><p>1 if symmetries can be used to reduce the number of q-points.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L1528-L1553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary with the abinit variables.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_ppmodel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Link to this definition"></a></dt>
<dd><p>True if we are using the plasmon-pole approximation.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">occopt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tsmear</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/abinit/abiobjects.py#L404-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Variables defining the smearing technique. The preferred way to instantiate
a <cite>Smearing</cite> object is via the class method Smearing.as_smearing(string).</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>occopt</strong> – Integer specifying the smearing technique.</p></li>
<li><p><strong>tsmear</strong> – Smearing parameter in Hartree units.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L498-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-friendly dict representation of Smearing.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_smearing">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</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/abinit/abiobjects.py#L447-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Link to this definition"></a></dt>
<dd><p>Constructs an instance of <cite>Smearing</cite> from obj. Accepts obj in the form:</p>
<blockquote>
<div><ul class="simple">
<li><p>Smearing instance</p></li>
<li><p>“name:tsmear” e.g. “gaussian:0.004” (Hartree units)</p></li>
<li><p>“name:tsmear units” e.g. “gaussian:0.1 eV”</p></li>
<li><p>None –> no smearing</p></li>
</ul>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.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/abinit/abiobjects.py#L507-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.mode">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mode</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Link to this definition"></a></dt>
<dd><p>String with smearing technique.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.nosmearing">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nosmearing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L487-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Link to this definition"></a></dt>
<dd><p>For calculations without smearing.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L492-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Return dictionary with Abinit variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</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">nspinor</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">nspden</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L352-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple" title="pymatgen.io.abinit.abiobjects.SpinModeTuple"><code class="xref py py-class docutils literal notranslate"><span class="pre">SpinModeTuple</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Different configurations of the electron density as implemented in abinit:
One can use as_spinmode to construct the object via SpinMode.as_spinmode
(string) where string can assume the values:</p>
<blockquote>
<div><ul class="simple">
<li><p>polarized</p></li>
<li><p>unpolarized</p></li>
<li><p>afm (anti-ferromagnetic)</p></li>
<li><p>spinor (non-collinear magnetism)</p></li>
<li><p>spinor_nomag (non-collinear, no magnetism)</p></li>
</ul>
</div></blockquote>
<p>Create new instance of SpinModeTuple(mode, nsppol, nspinor, nspden)</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L383-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON-friendly dict representation of SpinMode.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_spinmode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</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/abinit/abiobjects.py#L367-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Link to this definition"></a></dt>
<dd><p>Convert obj into a <cite>SpinMode</cite> instance.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.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/abinit/abiobjects.py#L389-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build from dict.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.to_abivars">
<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abiobjects.py#L379-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with Abinit input variables.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinModeTuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</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/abinit/abiobjects.py#L345-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple" 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>Create new instance of SpinModeTuple(mode, nsppol, nspinor, nspden)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.mode">
<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.mode" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden">
<span class="sig-name descname"><span class="pre">nspden</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/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspden" 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.abinit.abiobjects.SpinModeTuple.nspinor">
<span class="sig-name descname"><span class="pre">nspinor</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/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nspinor" 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.abinit.abiobjects.SpinModeTuple.nsppol">
<span class="sig-name descname"><span class="pre">nsppol</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/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinModeTuple.nsppol" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.contract">
<span class="sig-name descname"><span class="pre">contract</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</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/abinit/abiobjects.py#L284-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Link to this definition"></a></dt>
<dd><p class="rubric">Examples</p>
<p>assert contract(“1 1 1 2 2 3”) == “3*1 2*2 1*3”
assert contract(“1 1 3 2 3”) == “2*1 1*3 1*2 1*3”.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.lattice_from_abivars">
<span class="sig-name descname"><span class="pre">lattice_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/abiobjects.py#L24-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Link to this definition"></a></dt>
<dd><p>Get a <cite>Lattice</cite> object from a dictionary with the Abinit variables <cite>acell</cite>
and either <cite>rprim</cite> in Bohr or <cite>angdeg</cite>. If acell is not given, the Abinit default
of [1, 1, 1] Bohr is used.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cls</strong> – Lattice class to be instantiated. Defaults to pymatgen.core.Lattice.</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>lattice_from_abivars(acell=3*[10], rprim=np.eye(3))</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.species_by_znucl">
<span class="sig-name descname"><span class="pre">species_by_znucl</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><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><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</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/../io/abinit/abiobjects.py#L165-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Link to this definition"></a></dt>
<dd><p>Get list of unique specie found in structure <strong>ordered according to sites</strong>.</p>
<p class="rubric">Example</p>
<p>Site0: 0.5 0 0 O
Site1: 0 0 0 Si</p>
<p>produces [Specie_O, Specie_Si] and not set([Specie_O, Specie_Si]) as in <cite>types_of_specie</cite></p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_from_abivars">
<span class="sig-name descname"><span class="pre">structure_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><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/abinit/abiobjects.py#L99-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Link to this definition"></a></dt>
<dd><p>Build a Structure object from a dictionary with ABINIT variables.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>cls</strong> – Structure class to be instantiated. Defaults to Structure.</p>
</dd>
</dl>
<p class="rubric">Example</p>
<dl class="simple">
<dt>al_structure = structure_from_abivars(</dt><dd><p>acell=3*[7.5],
rprim=[0.0, 0.5, 0.5, 0.5, 0.0, 0.5, 0.5, 0.5, 0.0],
typat=1,
xred=[0.0, 0.0, 0.0],
ntypat=1,
znucl=13,</p>
</dd>
</dl>
<p>)</p>
<p>xred can be replaced with xcart or xangst.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_to_abivars">
<span class="sig-name descname"><span class="pre">structure_to_abivars</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">enforce_znucl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_typat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="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/abinit/abiobjects.py#L187-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Link to this definition"></a></dt>
<dd><p>Receives a structure and returns a dictionary with ABINIT variables.</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>enforce_znucl</strong> (<em>list</em>) – ntypat entries with the value of Z for each type of atom.
Used to change the default ordering. Defaults to None.</p></li>
<li><p><strong>enforce_typat</strong> (<em>list</em>) – natom entries with the type index.
Fortran conventions: start to count from 1. Used to change the default ordering.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.abinit.abitimer">
<span id="pymatgen-io-abinit-abitimer-module"></span><h2>pymatgen.io.abinit.abitimer module<a class="headerlink" href="#module-pymatgen.io.abinit.abitimer" title="Link to this heading"></a></h2>
<p>This module provides objects for extracting timing data from the ABINIT output files
It also provides tools to analyze and to visualize the parallel efficiency.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</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/abinit/abitimer.py#L637-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" 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>Container class storing the timing results.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>sections</strong> – List of sections</p></li>
<li><p><strong>info</strong> – Dictionary with extra info.</p></li>
<li><p><strong>cpu_time</strong> – Cpu-time in seconds.</p></li>
<li><p><strong>wall_time</strong> – Wall-time in seconds.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram">
<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L804-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
<dd><p>Plot histogram with cpu- and wall-time on axis <cite>ax</cite>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe">
<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</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/abinit/abitimer.py#L713-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
<dd><p>Return a pandas DataFrame with entries sorted according to <cite>sort_key</cite>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_section">
<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</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/abinit/abitimer.py#L674-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
<dd><p>Return section associated to <cite>section_name</cite>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_values">
<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</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/abinit/abitimer.py#L731-L739"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
<dd><p>Return a list of values associated to a particular list of keys.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values">
<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</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">minfract</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">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L741-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
<dd><p>Select the entries whose value[key] is >= minval or whose fraction[key] is >= minfract
Return the names of the sections and the corresponding values.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.ncpus">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncpus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus" title="Link to this definition"></a></dt>
<dd><p>Total number of CPUs employed.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.order_sections">
<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L800-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
<dd><p>Sort sections according to the value of key.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.pie">
<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L838-L857"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
<dd><p>Plot pie chart for this timer.</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>key</strong> – Keyword used to extract data from the timer.</p></li>
<li><p><strong>minfract</strong> – Don’t show sections whose relative weight is less that minfract.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist">
<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L859-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
<dd><p>Scatter plot + histogram.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections">
<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</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/abinit/abitimer.py#L796-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
<dd><p>Sum value of keys.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_csv">
<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=<_io.TextIOWrapper</span> <span class="pre">name='<stdout>'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'></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/abinit/abitimer.py#L682-L694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
<dd><p>Write data on file fileobj using CSV format.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_table">
<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</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/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
<dd><p>Return a table (list of lists) with timer data.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.totable">
<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</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/abinit/abitimer.py#L696-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
<dd><p>Return a table (list of lists) with timer data.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
<p>Errors raised by AbinitTimerParser.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L40-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Iterable</span></code></p>
<p>Responsible for parsing a list of output files, extracting the timing results
and analyzing the results.
Assume the Abinit output files have been produced with <cite>timopt -1</cite>.</p>
<p class="rubric">Example</p>
<p>parser = AbinitTimerParser()
parser.parse(list_of_files)</p>
<p>To analyze all <a href="#id1"><span class="problematic" id="id2">*</span></a>.abo files within top, use:</p>
<blockquote>
<div><p>parser, paths, okfiles = AbinitTimerParser.walk(top=”.”, ext=”.abo”)</p>
</div></blockquote>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG">
<span class="sig-name descname"><span class="pre">BEGIN_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-<BEGIN_TIMER'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG">
<span class="sig-name descname"><span class="pre">END_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-<END_TIMER>'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.Error">
<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="pymatgen.io.abinit.abitimer.AbinitTimerParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitTimerParseError</span></code></a></p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filenames</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames" title="Link to this definition"></a></dt>
<dd><p>List of files that have been parsed successfully.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections">
<span class="sig-name descname"><span class="pre">get_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</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/abinit/abitimer.py#L233-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections" title="Link to this definition"></a></dt>
<dd><p>Get the list of sections stored in self.timers() given <cite>section_name</cite>
A fake section is returned if the timer does not have section_name.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.parse">
<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</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/abinit/abitimer.py#L103-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse" title="Link to this definition"></a></dt>
<dd><p>Read and parse a filename or a list of filenames.
Files that cannot be opened are ignored. A single filename may also be given.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>list of successfully read files.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency">
<span class="sig-name descname"><span class="pre">pefficiency</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L248-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency" title="Link to this definition"></a></dt>
<dd><p>Analyze the parallel efficiency.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>ParallelEfficiency object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all">
<span class="sig-name descname"><span class="pre">plot_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="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/abinit/abitimer.py#L493-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all" title="Link to this definition"></a></dt>
<dd><p>Call all plot methods provided by the parser.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency">
<span class="sig-name descname"><span class="pre">plot_efficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">what</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'good+bad'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L331-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency" title="Link to this definition"></a></dt>
<dd><p>Plot the parallel efficiency.</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>key</strong> – Parallel efficiency is computed using the wall_time.</p></li>
<li><p><strong>what</strong> – Specifies what to plot: <cite>good</cite> for sections with good parallel efficiency.
<cite>bad</cite> for sections with bad efficiency. Options can be concatenated with <cite>+</cite>.</p></li>
<li><p><strong>nmax</strong> – Maximum number of entries in plot</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
</ul>
</dd>
</dl>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>linewidth</p></td>
<td><p>matplotlib linewidth. Default: 2.0</p></td>
</tr>
<tr class="row-odd"><td><p>markersize</p></td>
<td><p>matplotlib markersize. Default: 10</p></td>
</tr>
</tbody>
</table>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><cite>matplotlib</cite> figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie">
<span class="sig-name descname"><span class="pre">plot_pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L406-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie" title="Link to this definition"></a></dt>
<dd><p>Plot pie charts of the different timers.</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>key</strong> – Keyword used to extract data from timers.</p></li>
<li><p><strong>minfract</strong> – Don’t show sections whose relative weight is less that minfract.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><cite>matplotlib</cite> figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist">
<span class="sig-name descname"><span class="pre">plot_stacked_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L431-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist" title="Link to this definition"></a></dt>
<dd><p>Plot stacked histogram of the different timers.</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>key</strong> – Keyword used to extract data from the timers. Only the first <cite>nmax</cite>
sections with largest value are show.</p></li>
<li><p><strong>nmax</strong> – Maximum number of sections to show. Other entries are grouped together
in the <cite>others</cite> section.</p></li>
<li><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><cite>matplotlib</cite> figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names">
<span class="sig-name descname"><span class="pre">section_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordkey</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</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/abinit/abitimer.py#L211-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names" title="Link to this definition"></a></dt>
<dd><p>Get the names of sections ordered by ordkey.
For the time being, the values are taken from the first timer.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize">
<span class="sig-name descname"><span class="pre">summarize</span></span><span class="sig-paren">(</span><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/abinit/abitimer.py#L307-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize" title="Link to this definition"></a></dt>
<dd><p>Return pandas DataFrame with the most important results stored in the timers.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.timers">
<span class="sig-name descname"><span class="pre">timers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</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">mpi_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0'</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/abinit/abitimer.py#L205-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers" title="Link to this definition"></a></dt>
<dd><p>Return the list of timers associated to the given <cite>filename</cite> and MPI rank mpi_rank.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.walk">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">walk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ext</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.abo'</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/abinit/abitimer.py#L63-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk" title="Link to this definition"></a></dt>
<dd><p>Scan directory tree starting from top, look for files with extension <cite>ext</cite> and
parse timing data.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><p>the new object
paths: the list of files found
ok_files: list of files that have been parsed successfully.</p>
<blockquote>
<div><p>(ok_files == paths) if all files have been parsed.</p>
</div></blockquote>
</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>parser</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerSection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncalls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gflops</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/abinit/abitimer.py#L571-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection" 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>Record with the timing results associated to a section of code.</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>name</strong> – Name of the sections.</p></li>
<li><p><strong>cpu_time</strong> – CPU time in seconds.</p></li>
<li><p><strong>cpu_fract</strong> – Percentage of CPU time.</p></li>
<li><p><strong>wall_time</strong> – Wall-time in seconds.</p></li>
<li><p><strong>wall_fract</strong> – Percentage of wall-time.</p></li>
<li><p><strong>ncalls</strong> – Number of calls</p></li>
<li><p><strong>gflops</strong> – Gigaflops.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS">
<span class="sig-name descname"><span class="pre">FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',</span> <span class="pre">'wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS">
<span class="sig-name descname"><span class="pre">NUMERIC_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS">
<span class="sig-name descname"><span class="pre">STR_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.fake">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fake</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L587-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake" title="Link to this definition"></a></dt>
<dd><p>Return a fake section. Mainly used to fill missing entries if needed.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline">
<span class="sig-name descname"><span class="pre">to_csvline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L619-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline" title="Link to this definition"></a></dt>
<dd><p>Return a string with data in CSV format. Add header if <cite>with_header</cite>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict">
<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L615-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict" title="Link to this definition"></a></dt>
<dd><p>Get the values as a dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple">
<span class="sig-name descname"><span class="pre">to_tuple</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L611-L613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple" title="Link to this definition"></a></dt>
<dd><p>Get the values as a tuple.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParallelEfficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_idx</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/abitimer.py#L503-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
<p>Store results concerning the parallel efficiency of the job.</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>filenames</strong> – List of filenames</p></li>
<li><p><strong>ref_idx</strong> – Index of the Reference time (calculation done with the smallest number of cpus).</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections">
<span class="sig-name descname"><span class="pre">bad_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L565-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections" title="Link to this definition"></a></dt>
<dd><p>Return first <cite>nmax</cite> sections with worst value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections">
<span class="sig-name descname"><span class="pre">good_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L560-L563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections" title="Link to this definition"></a></dt>
<dd><p>Return first <cite>nmax</cite> sections with best value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.totable">
<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stop</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">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/abitimer.py#L538-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable" title="Link to this definition"></a></dt>
<dd><p>Get table (list of lists) with timing results.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>stop</strong> – Include results up to stop. None for all</p></li>
<li><p><strong>reverse</strong> – Put items with highest wall_time in first positions if True.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.alternate">
<span class="sig-name descname"><span class="pre">alternate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">iterables</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/abinit/abitimer.py#L24-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.alternate" title="Link to this definition"></a></dt>
<dd><p>[a[0], b[0], … , a[1], b[1], …, a[n], b[n] …]
>>> alternate([1, 4], [2, 5], [3, 6])
[1, 2, 3, 4, 5, 6].</p>
</dd></dl>
</section>
<section id="module-pymatgen.io.abinit.inputs">
<span id="pymatgen-io-abinit-inputs-module"></span><h2>pymatgen.io.abinit.inputs module<a class="headerlink" href="#module-pymatgen.io.abinit.inputs" title="Link to this heading"></a></h2>
<p>This module defines a simplified interface for generating ABINIT input files.
Note that not all the features of Abinit are supported by BasicAbinitInput.
For a more comprehensive implementation, use the AbinitInput object provided by AbiPy.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractInput</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L588-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract class defining the methods that must be implemented by Input objects.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.deepcopy">
<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L623-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Link to this definition"></a></dt>
<dd><p>Deep copy of the input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.pop_vars">
<span class="sig-name descname"><span class="pre">pop_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</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/abinit/inputs.py#L654-L666"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Link to this definition"></a></dt>
<dd><p>Remove the variables listed in keys.
Return dictionary with the variables that have been removed.
Unlike remove_vars, no exception is raised if the variables are not in the input.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>keys</strong> – string or list of strings with variable names.</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>inp.pop_vars([“ionmov”, “optcell”, “ntime”, “dilatmx”])</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.remove_vars">
<span class="sig-name descname"><span class="pre">remove_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable" title="pymatgen.io.abinit.variable.InputVariable"><span class="pre">InputVariable</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/../io/abinit/inputs.py#L668-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Link to this definition"></a></dt>
<dd><p>Remove the variables listed in keys.
Return dictionary with the variables that have been removed.</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>keys</strong> – string or list of strings with variable names.</p></li>
<li><p><strong>strict</strong> – If True, KeyError is raised if at least one variable is not present.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars">
<span class="sig-name descname"><span class="pre">set_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/inputs.py#L627-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Link to this definition"></a></dt>
<dd><p>Set the value of the variables.
Return dict with the variables added to the input.</p>
<p class="rubric">Example</p>
<p>input.set_vars(ecut=10, ionmov=3)</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin">
<span class="sig-name descname"><span class="pre">set_vars_ifnotin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/inputs.py#L639-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Link to this definition"></a></dt>
<dd><p>Set the value of the variables but only if the variable is not already present.
Return dict with the variables added to the input.</p>
<p class="rubric">Example</p>
<p>input.set_vars(ecut=10, ionmov=3)</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.to_str">
<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L697-L699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str" title="Link to this definition"></a></dt>
<dd><p>Get a string with the input.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.vars">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with the input variables. Used to implement dict-like interface.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</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/abinit/inputs.py#L614-L621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Link to this definition"></a></dt>
<dd><p>Write the input file to file to filepath.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">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">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</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">abi_args</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">abi_kwargs</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/abinit/inputs.py#L706-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput" title="pymatgen.io.abinit.inputs.AbstractInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractInput</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Store the ABINIT variables for a single dataset.</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> (<em>file with</em>) – Parameters defining the crystalline structure. Accepts <a href="#id3"><span class="problematic" id="id4">|Structure|</span></a> object</p></li>
<li><p><strong>structure</strong></p></li>
<li><p><strong>pseudos</strong> – Pseudopotentials to be used for the calculation. Accepts: string or list of strings
with the name of the pseudopotential files, list of <a href="#id5"><span class="problematic" id="id6">|Pseudo|</span></a> objects
or <a href="#id7"><span class="problematic" id="id8">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>pseudo_dir</strong> – Name of the directory where the pseudopotential files are located.</p></li>
<li><p><strong>ndtset</strong> – Number of datasets.</p></li>
<li><p><strong>comment</strong> – Optional string with a comment that will be placed at the beginning of the file.</p></li>
<li><p><strong>abi_args</strong> – list of tuples (key, value) with the initial set of variables. Default: Empty</p></li>
<li><p><strong>abi_kwargs</strong> – Dictionary with the initial set of variables. Default: Empty.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.Error">
<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects">
<span class="sig-name descname"><span class="pre">add_abiobjects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">abi_objects</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/abinit/inputs.py#L795-L802"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Link to this definition"></a></dt>
<dd><p>For a list of AbiVarable objects, add the corresponding variables to the input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L766-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Link to this definition"></a></dt>
<dd><p>JSON interface used in pymatgen for easier serialization.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.comment">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Link to this definition"></a></dt>
<dd><p>Optional string with comment. None if comment is not set.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.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/abinit/inputs.py#L789-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Link to this definition"></a></dt>
<dd><p>JSON interface used in pymatgen for easier serialization.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.isnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Link to this definition"></a></dt>
<dd><p>True if norm-conserving calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Link to this definition"></a></dt>
<dd><p>True if PAW calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars">
<span class="sig-name descname"><span class="pre">new_with_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/inputs.py#L974-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Link to this definition"></a></dt>
<dd><p>Get a new input with the given variables.</p>
<p class="rubric">Example</p>
<p>new = input.new_with_vars(ecut=20)</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars">
<span class="sig-name descname"><span class="pre">pop_irdvars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L992-L997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Link to this definition"></a></dt>
<dd><p>Remove all the <cite>ird*</cite> variables present in self.
Return dictionary with the variables that have been removed.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances">
<span class="sig-name descname"><span class="pre">pop_tolerances</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L985-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Link to this definition"></a></dt>
<dd><p>Remove all the tolerance variables present in self.
Return dictionary with the variables that have been removed.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Link to this definition"></a></dt>
<dd><p>List of <a href="#id9"><span class="problematic" id="id10">|Pseudo|</span></a> objects.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment">
<span class="sig-name descname"><span class="pre">set_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</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/abinit/inputs.py#L878-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Link to this definition"></a></dt>
<dd><p>Set a comment to be included at the top of the file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling">
<span class="sig-name descname"><span class="pre">set_gamma_sampling</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L910-L912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Link to this definition"></a></dt>
<dd><p>Gamma-only sampling of the BZ.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh">
<span class="sig-name descname"><span class="pre">set_kmesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptopt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L899-L908"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Link to this definition"></a></dt>
<dd><p>Set the variables for the sampling of the BZ.</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>ngkpt</strong> – Monkhorst-Pack divisions</p></li>
<li><p><strong>shiftk</strong> – List of shifts.</p></li>
<li><p><strong>kptopt</strong> – Option for the generation of the mesh.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath">
<span class="sig-name descname"><span class="pre">set_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptbounds</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">iscf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-2</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/abinit/inputs.py#L914-L939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Link to this definition"></a></dt>
<dd><p>Set the variables for the computation of the electronic band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ndivsm</strong> – Number of divisions for the smallest segment.</p></li>
<li><p><strong>kptbounds</strong> – k-points defining the path in k-space.
If None, we use the default high-symmetry k-path defined in the pymatgen database.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode">
<span class="sig-name descname"><span class="pre">set_spin_mode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</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/abinit/inputs.py#L941-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Link to this definition"></a></dt>
<dd><p>Set the variables used to the treat the spin degree of freedom.
Return dictionary with the variables that have been removed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>spin_mode</strong> – SpinMode object or string. Possible values for string are:</p></li>
<li><p><strong>polarized</strong> (<em>-</em>)</p></li>
<li><p><strong>unpolarized</strong> (<em>-</em>)</p></li>
<li><p><strong>afm</strong> (<em>-</em>)</p></li>
<li><p><strong>spinor</strong> (<em>-</em>)</p></li>
<li><p><strong>spinor_nomag</strong> (<em>-</em>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure">
<span class="sig-name descname"><span class="pre">set_structure</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><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L887-L896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Link to this definition"></a></dt>
<dd><p>Set structure.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><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/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Link to this definition"></a></dt>
<dd><p>The <a href="#id11"><span class="problematic" id="id12">|Structure|</span></a> object associated to this input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">post</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">with_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</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/abinit/inputs.py#L821-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str" title="Link to this definition"></a></dt>
<dd><p>String representation.</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>post</strong> – String that will be appended to the name of the variables
Note that post is usually autodetected when we have multiple datatasets
It is mainly used when we have an input file with a single dataset
so that we can prevent the code from adding “1” to the name of the variables
(In this case, indeed, Abinit complains if ndtset=1 is not specified
and we don’t want ndtset=1 simply because the code will start to add
_DS1_ to all the input and output files.</p></li>
<li><p><strong>with_structure</strong> – False if section with structure variables should not be printed.</p></li>
<li><p><strong>with_pseudos</strong> – False if JSON section with pseudo data should not be added.</p></li>
<li><p><strong>exclude</strong> – List of variable names that should be ignored.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.vars">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Link to this definition"></a></dt>
<dd><p>Dictionary with variables.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Base error class for exceptions raised by BasicAbinitInput.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicMultiDataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></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="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L1000-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>This object is essentially a list of BasicAbinitInputs.
that provides an easy-to-use interface to apply global changes to the
the inputs stored in the objects.</p>
<p>Let’s assume for example that multi contains two BasicAbinitInputs and we
want to set <cite>ecut</cite> to 1 in both dictionaries. The direct approach would be:</p>
<blockquote>
<div><dl class="simple">
<dt>for inp in multi:</dt><dd><p>inp.set_vars(ecut=1)</p>
</dd>
</dl>
</div></blockquote>
<p>or alternatively:</p>
<blockquote>
<div><dl class="simple">
<dt>for i in range(multi.ndtset):</dt><dd><p>multi[i].set_vars(ecut=1)</p>
</dd>
</dl>
</div></blockquote>
<p>BasicMultiDataset provides its own implementation of __getattr__ so that one can simply use:</p>
<blockquote>
<div><p>multi.set_vars(ecut=1)</p>
<p>multi.get(“ecut”) returns a list of values. It’s equivalent to:</p>
<blockquote>
<div><p>[inp[“ecut”] for inp in multi]</p>
</div></blockquote>
<p>Note that if “ecut” is not present in one of the input of multi, the corresponding entry is set to None.
A default value can be specified with:</p>
<blockquote>
<div><p>multi.get(“paral_kgb”, 0)</p>
</div></blockquote>
</div></blockquote>
<div class="admonition warning">
<p class="admonition-title">Warning</p>
<p>BasicMultiDataset does not support calculations done with different sets of pseudopotentials.
The inputs can have different crystalline structures (as long as the atom types are equal)
but each input in BasicMultiDataset must have the same set of pseudopotentials.</p>
</div>
<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> – file with the structure, <a href="#id13"><span class="problematic" id="id14">|Structure|</span></a> object or dictionary with ABINIT geo variable
Accepts also list of objects that can be converted to Structure object.
In this case, however, ndtset must be equal to the length of the list.</p></li>
<li><p><strong>pseudos</strong> – String or list of string with the name of the pseudopotential files.</p></li>
<li><p><strong>pseudo_dir</strong> – Name of the directory where the pseudopotential files are located.</p></li>
<li><p><strong>ndtset</strong> – Number of datasets.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.Error">
<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L702-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from">
<span class="sig-name descname"><span class="pre">addnew_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dtindex</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/abinit/inputs.py#L1208-L1210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Link to this definition"></a></dt>
<dd><p>Add a new entry in the multidataset by copying the input with index dtindex.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.append">
<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_input</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/abinit/inputs.py#L1191-L1197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Link to this definition"></a></dt>
<dd><p>Add a BasicAbinitInput to the list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy">
<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L1216-L1218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Link to this definition"></a></dt>
<dd><p>Deep copy of the BasicMultiDataset.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.extend">
<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_inputs</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/abinit/inputs.py#L1199-L1206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Link to this definition"></a></dt>
<dd><p>Extends self with a list of BasicAbinitInputs.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</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.io.abinit.inputs.BasicAbinitInput" title="pymatgen.io.abinit.inputs.BasicAbinitInput"><span class="pre">BasicAbinitInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L1084-L1102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Link to this definition"></a></dt>
<dd><p>Construct a multidataset from a list of BasicAbinitInputs.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_same_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Link to this definition"></a></dt>
<dd><p>True if all inputs in BasicMultiDataset are equal.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.isnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Link to this definition"></a></dt>
<dd><p>True if norm-conserving calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Link to this definition"></a></dt>
<dd><p>True if PAW calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndtset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Link to this definition"></a></dt>
<dd><p>Number of inputs in self.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Link to this definition"></a></dt>
<dd><p>Abinit pseudopotentials.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">replicate_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</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/abinit/inputs.py#L1104-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Link to this definition"></a></dt>
<dd><p>Construct a multidataset with ndtset from the BasicAbinitInput input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets">
<span class="sig-name descname"><span class="pre">split_datasets</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L1212-L1214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Link to this definition"></a></dt>
<dd><p>Return list of BasicAbinitInputs.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L1228-L1293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str" title="Link to this definition"></a></dt>
<dd><p>String representation i.e. the input file read by Abinit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>with_pseudos</strong> – False if JSON section with pseudo data should not be added.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.write">
<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</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/abinit/inputs.py#L1295-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Link to this definition"></a></dt>
<dd><p>Write ndset input files to disk. The name of the file
is constructed from the dataset index e.g. run0.abi.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ShiftMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L135-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
<p>Mode used to generate the shifts for the k-point sampling.
G: Gamma centered
M: Monkhorst-Pack ((0.5, 0.5, 0.5))
S: Symmetric. Respects the chksymbreak with multiple shifts
O: OneSymmetric. Respects the chksymbreak with a single shift (as in ‘S’ if a single shift is given, gamma</p>
<blockquote>
<div><p>centered otherwise.</p>
</div></blockquote>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.GammaCentered">
<span class="sig-name descname"><span class="pre">GammaCentered</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'G'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack">
<span class="sig-name descname"><span class="pre">MonkhorstPack</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'M'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric">
<span class="sig-name descname"><span class="pre">OneSymmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.Symmetric">
<span class="sig-name descname"><span class="pre">Symmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.from_object">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</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/abinit/inputs.py#L150-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Link to this definition"></a></dt>
<dd><p>Get an instance of ShiftMode based on the type of object passed. Converts strings to ShiftMode depending
on the initial letter of the string. G for GammaCentered, M for MonkhorstPack,
S for Symmetric, O for OneSymmetric.
Case insensitive.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.as_structure">
<span class="sig-name descname"><span class="pre">as_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</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/abinit/inputs.py#L113-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Link to this definition"></a></dt>
<dd><p>Convert obj into a Structure. Accepts:</p>
<blockquote>
<div><ul class="simple">
<li><p>Structure object.</p></li>
<li><p>Filename</p></li>
<li><p>Dictionaries (MSONable format or dictionaries with abinit variables).</p></li>
</ul>
</div></blockquote>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.calc_shiftk">
<span class="sig-name descname"><span class="pre">calc_shiftk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</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>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L479-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Link to this definition"></a></dt>
<dd><p>Find the values of shiftk and nshiftk appropriated for the sampling of the Brillouin zone.</p>
<p>When the primitive vectors of the lattice do NOT form a FCC or a BCC lattice,
the usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk 0.5 0.5 0.5 .
This is often the preferred k point sampling. For a non-shifted Monkhorst-Pack grid,
use <cite>nshiftk=1</cite> and <cite>shiftk 0.0 0.0 0.0</cite>, but there is little reason to do that.</p>
<p>When the primitive vectors of the lattice form a FCC lattice, with rprim:</p>
<blockquote>
<div><p>0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0</p>
</div></blockquote>
<p>the (very efficient) usual Monkhorst-Pack sampling will be generated by using nshiftk= 4 and shiftk:</p>
<blockquote>
<div><p>0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5</p>
</div></blockquote>
<p>When the primitive vectors of the lattice form a BCC lattice, with rprim:</p>
<blockquote>
<div><dl class="simple">
<dt>-0.5 0.5 0.5</dt><dd><p>0.5 -0.5 0.5
0.5 0.5 -0.5</p>
</dd>
</dl>
</div></blockquote>
<p>the usual Monkhorst-Pack sampling will be generated by using nshiftk= 2 and shiftk:</p>
<blockquote>
<div><blockquote>
<div><p>0.25 0.25 0.25</p>
</div></blockquote>
<p>-0.25 -0.25 -0.25</p>
</div></blockquote>
<p>However, the simple sampling nshiftk=1 and shiftk 0.5 0.5 0.5 is excellent.</p>
<p>For hexagonal lattices with hexagonal axes, e.g. rprim:</p>
<blockquote>
<div><blockquote>
<div><p>1.0 0.0 0.0</p>
</div></blockquote>
<dl class="simple">
<dt>-0.5 sqrt(3)/2 0.0</dt><dd><p>0.0 0.0 1.0</p>
</dd>
</dl>
</div></blockquote>
<p>one can use nshiftk= 1 and shiftk 0.0 0.0 0.5
In rhombohedral axes, e.g. using angdeg 3*60., this corresponds to shiftk 0.5 0.5 0.5,
to keep the shift along the symmetry axis.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Suggested value of shiftk.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ebands_input">
<span class="sig-name descname"><span class="pre">ebands_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</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">nscf_nband</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">ndivsm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</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">pawecutdg</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">scf_nband</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">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_kppa</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/abinit/inputs.py#L308-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Link to this definition"></a></dt>
<dd><p>Get a <a href="#id15"><span class="problematic" id="id16">|BasicMultiDataset|</span></a> object for band structure calculations.</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 href="#id17"><span class="problematic" id="id18">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id19"><span class="problematic" id="id20">|Pseudo|</span></a> objects or <a href="#id21"><span class="problematic" id="id22">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the SCF run. Defaults to 1000 if not given.</p></li>
<li><p><strong>nscf_nband</strong> – Number of bands included in the NSCF run. Set to scf_nband + 10 if None.</p></li>
<li><p><strong>ndivsm</strong> – Number of divisions used to sample the smallest segment of the k-path.
if 0, only the GS input is returned in multi[0].</p></li>
<li><p><strong>ecut</strong> – cutoff energy in Ha (if None, ecut is initialized from the pseudos according to accuracy)</p></li>
<li><p><strong>pawecutdg</strong> – cutoff energy in Ha for PAW double-grid (if None, pawecutdg is initialized from the pseudos
according to accuracy)</p></li>
<li><p><strong>scf_nband</strong> – Number of bands for SCF run. If scf_nband is None, nband is automatically initialized
from the list of pseudos, the structure and the smearing option.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for solving of the SCF cycle.</p></li>
<li><p><strong>dos_kppa</strong> – Scalar or List of integers with the number of k-points per atom
to be used for the computation of the DOS (None if DOS is not wanted).</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.gs_input">
<span class="sig-name descname"><span class="pre">gs_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</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">ecut</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">pawecutdg</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">scf_nband</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">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</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/abinit/inputs.py#L260-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Link to this definition"></a></dt>
<dd><p>Get a BasicAbinitInput for ground-state calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – <a href="#id23"><span class="problematic" id="id24">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id25"><span class="problematic" id="id26">|Pseudo|</span></a> objects or <a href="#id27"><span class="problematic" id="id28">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the SCF run. Defaults to 1000 if not given.</p></li>
<li><p><strong>ecut</strong> – cutoff energy in Ha (if None, ecut is initialized from the pseudos according to accuracy)</p></li>
<li><p><strong>pawecutdg</strong> – cutoff energy in Ha for PAW double-grid (if None, pawecutdg is initialized from the pseudos
according to accuracy)</p></li>
<li><p><strong>scf_nband</strong> – Number of bands for SCF run. If scf_nband is None, nband is automatically initialized
from the list of pseudos, the structure and the smearing option.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for solving of the SCF cycle.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ion_ioncell_relax_input">
<span class="sig-name descname"><span class="pre">ion_ioncell_relax_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</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">nband</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">ecut</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">pawecutdg</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">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</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">shift_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Monkhorst-pack'</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/abinit/inputs.py#L413-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Link to this definition"></a></dt>
<dd><p>Get a <a href="#id29"><span class="problematic" id="id30">|BasicMultiDataset|</span></a> for a structural relaxation. The first dataset optimizes the
atomic positions at fixed unit cell. The second datasets optimizes both ions and unit cell parameters.</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 href="#id31"><span class="problematic" id="id32">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id33"><span class="problematic" id="id34">|Pseudo|</span></a> objects or <a href="#id35"><span class="problematic" id="id36">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the Brillouin zone.</p></li>
<li><p><strong>nband</strong> – Number of bands included in the SCF run.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for the solution of the SCF cycle.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.num_valence_electrons">
<span class="sig-name descname"><span class="pre">num_valence_electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/inputs.py#L574-L585"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Link to this definition"></a></dt>
<dd><p>Get the number of valence electrons.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pseudos</strong> – List of <a href="#id37"><span class="problematic" id="id38">|Pseudo|</span></a> objects or list of filenames.</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.abinit.netcdf">
<span id="pymatgen-io-abinit-netcdf-module"></span><h2>pymatgen.io.abinit.netcdf module<a class="headerlink" href="#module-pymatgen.io.abinit.netcdf" title="Link to this heading"></a></h2>
<p>Wrapper for netCDF readers.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</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/abinit/netcdf.py#L474-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">AttrDict</span></code></p>
<p>Stores the values reported in the Abinit header.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><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/abinit/netcdf.py#L485-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str" title="Link to this definition"></a></dt>
<dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</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>verbose</strong> – Verbosity level</p></li>
<li><p><strong>title</strong> – Title string.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_string">
<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><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/abinit/netcdf.py#L485-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string" title="Link to this definition"></a></dt>
<dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</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>verbose</strong> – Verbosity level</p></li>
<li><p><strong>title</strong> – Title string.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EtsfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</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/abinit/netcdf.py#L241-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="pymatgen.io.abinit.netcdf.NetcdfReader"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReader</span></code></a></p>
<p>This object reads data from a file written according to the ETSF-IO specifications.</p>
<p>We assume that the netcdf file contains at least the crystallographic section.</p>
<p>Open the Netcdf file specified by path (read mode).</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols">
<span class="sig-name descname"><span class="pre">chemical_symbols</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/netcdf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols" title="Link to this definition"></a></dt>
<dd><p>Chemical symbols char [number of atom species][symbol length].</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr">
<span class="sig-name descname"><span class="pre">read_abinit_hdr</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L272-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr" title="Link to this definition"></a></dt>
<dd><p>Read the variables associated to the Abinit header.</p>
<p>Return AbinitHeader</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc">
<span class="sig-name descname"><span class="pre">read_abinit_xcfunc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L267-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc" title="Link to this definition"></a></dt>
<dd><p>Read ixc from an Abinit file. Return XcFunc object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_structure">
<span class="sig-name descname"><span class="pre">read_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls=<class</span> <span class="pre">'pymatgen.core.structure.Structure'></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/abinit/netcdf.py#L263-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure" title="Link to this definition"></a></dt>
<dd><p>Get the crystalline structure stored in the rootgrp.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol">
<span class="sig-name descname"><span class="pre">type_idx_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</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/abinit/netcdf.py#L259-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol" title="Link to this definition"></a></dt>
<dd><p>Get the type index from the chemical symbol. Note python convention.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NO_DEFAULT">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NO_DEFAULT</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L70-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT" 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>Signal that read_value should raise an Error.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</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/abinit/netcdf.py#L74-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader" 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>Wraps and extends netCDF4.Dataset. Read only mode. Supports with statements.</p>
<dl class="simple">
<dt>Additional documentation available at:</dt><dd><p><a class="reference external" href="https://unidata.github.io/netcdf4-python/">https://unidata.github.io/netcdf4-python/</a></p>
</dd>
</dl>
<p>Open the Netcdf file specified by path (read mode).</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.Error">
<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L66-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="pymatgen.io.abinit.netcdf.NetcdfReaderError"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReaderError</span></code></a></p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.close">
<span class="sig-name descname"><span class="pre">close</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L110-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close" title="Link to this definition"></a></dt>
<dd><p>Close the file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.print_tree">
<span class="sig-name descname"><span class="pre">print_tree</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L130-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree" title="Link to this definition"></a></dt>
<dd><p>Print all the groups in the file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue">
<span class="sig-name descname"><span class="pre">read_dimvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dimname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=<class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'></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/abinit/netcdf.py#L136-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue" title="Link to this definition"></a></dt>
<dd><p>Get the value of a dimension.</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>dimname</strong> – Name of the variable</p></li>
<li><p><strong>path</strong> – path to the group.</p></li>
<li><p><strong>default</strong> – return <cite>default</cite> if <cite>dimname</cite> is not present and
<cite>default</cite> is not <cite>NO_DEFAULT</cite> else raise self.Error.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_keys">
<span class="sig-name descname"><span class="pre">read_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_cls=<class</span> <span class="pre">'monty.collections.AttrDict'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</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/abinit/netcdf.py#L221-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys" title="Link to this definition"></a></dt>
<dd><p>Read a list of variables/dimensions from file. If a key is not present the corresponding
entry in the output dictionary is set to None.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_value">
<span class="sig-name descname"><span class="pre">read_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmode=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=<class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'></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/abinit/netcdf.py#L160-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value" title="Link to this definition"></a></dt>
<dd><p>Get the values of variable with name varname in the group specified by path.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>varname</strong> – Name of the variable</p></li>
<li><p><strong>path</strong> – path to the group.</p></li>
<li><p><strong>cmode</strong> – if cmode==”c”, a complex ndarrays is constructed and returned
(netcdf does not provide native support from complex datatype).</p></li>
<li><p><strong>default</strong> – returns default if varname is not present.
self.Error is raised if default is set to NO_DEFAULT</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>numpy array if varname represents an array, scalar otherwise.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_variable">
<span class="sig-name descname"><span class="pre">read_variable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</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/abinit/netcdf.py#L195-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable" title="Link to this definition"></a></dt>
<dd><p>Get the variable with name varname in the group specified by path.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames">
<span class="sig-name descname"><span class="pre">read_varnames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</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/abinit/netcdf.py#L153-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames" title="Link to this definition"></a></dt>
<dd><p>List of variable names stored in the group specified by path.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree">
<span class="sig-name descname"><span class="pre">walk_tree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</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/abinit/netcdf.py#L117-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree" title="Link to this definition"></a></dt>
<dd><p>Navigate all the groups in the file starting from top.
If top is None, the root group is used.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReaderError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReaderError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/netcdf.py#L66-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Base error class for NetcdfReader.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_etsfreader">
<span class="sig-name descname"><span class="pre">as_etsfreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</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/abinit/netcdf.py#L61-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_etsfreader" title="Link to this definition"></a></dt>
<dd><p>Return an EtsfReader. Accepts filename or EtsfReader.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_ncreader">
<span class="sig-name descname"><span class="pre">as_ncreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</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/abinit/netcdf.py#L52-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_ncreader" title="Link to this definition"></a></dt>
<dd><p>Convert file into a NetcdfReader instance.
Returns reader, close_it where close_it is set to True
if we have to close the file before leaving the procedure.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.structure_from_ncdata">
<span class="sig-name descname"><span class="pre">structure_from_ncdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ncdata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls=<class</span> <span class="pre">'pymatgen.core.structure.Structure'></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/abinit/netcdf.py#L302-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata" title="Link to this definition"></a></dt>
<dd><p>Read and return a pymatgen structure from a NetCDF file
containing crystallographic data in the ETSF-IO format.</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>ncdata</strong> – filename or NetcdfReader instance.</p></li>
<li><p><strong>site_properties</strong> – Dictionary with site properties.</p></li>
<li><p><strong>cls</strong> – The Structure class to instantiate.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.abinit.pseudos">
<span id="pymatgen-io-abinit-pseudos-module"></span><h2>pymatgen.io.abinit.pseudos module<a class="headerlink" href="#module-pymatgen.io.abinit.pseudos" title="Link to this heading"></a></h2>
<p>This module provides objects describing the basic parameters of the
pseudopotentials used in Abinit, and a parser to instantiate pseudopotential objects..</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitHeader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L632-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
<p>Dictionary whose keys can be also accessed as attributes.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</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/abinit/pseudos.py#L445-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a></p>
<p>An AbinitPseudo is a pseudopotential whose file contains an abinit header.</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> – Filename.</p></li>
<li><p><strong>header</strong> – AbinitHeader instance.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z" title="Link to this definition"></a></dt>
<dd><p>The atomic number of the atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val" title="Link to this definition"></a></dt>
<dd><p>Valence charge.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_local">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local" title="Link to this definition"></a></dt>
<dd><p>Angular momentum used for the local part.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_max">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max" title="Link to this definition"></a></dt>
<dd><p>Maximum angular momentum.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary" title="Link to this definition"></a></dt>
<dd><p>Summary line reported in the ABINIT header.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
<dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
Base classes should provide a concrete implementation that computes this value.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Hint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</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/abinit/pseudos.py#L549-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint" 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>Suggested value for the cutoff energy [Hartree units]
and the cutoff energy for the dense grid (only for PAW pseudos).</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L564-L571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary for MSONable protocol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.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/abinit/pseudos.py#L573-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build instance from dictionary (MSONable protocol).</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</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/abinit/pseudos.py#L662-L850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
<p>The abinit header found in the NC pseudopotential files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fhi_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L709-L728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header" title="Link to this definition"></a></dt>
<dd><p>Parse the FHI abinit header. Example:</p>
<dl class="simple">
<dt>Troullier-Martins psp for element Sc Thu Oct 27 17:33:22 EDT 1994</dt><dd><p>21.00000 3.00000 940714 zatom, zion, pspdat
1 1 2 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.80626423934776 .22824404341771 1.17378968127746 rchrg,fchrg,qchrg</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gth_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L745-L762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header" title="Link to this definition"></a></dt>
<dd><p>Parse the GTH abinit header. Example:</p>
<p>Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
1 1 960508 zatom,zion,pspdat
2 1 0 0 2001 0. pspcod,pspxc,lmax,lloc,mmax,r2well
0.2000000 -4.0663326 0.6778322 0 0 rloc, c1, c2, c3, c4
0 0 0 rs, h1s, h2s
0 0 rp, h1p</p>
<blockquote>
<div><p>1.36 .2 0.6 rcutoff, rloc</p>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hgh_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L730-L743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header" title="Link to this definition"></a></dt>
<dd><p>Parse the HGH abinit header. Example:</p>
<dl class="simple">
<dt>Hartwigsen-Goedecker-Hutter psp for Ne, from PRB58, 3641 (1998)</dt><dd><p>10 8 010605 zatom,zion,pspdat
3 1 1 0 2001 0 pspcod,pspxc,lmax,lloc,mmax,r2well</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oncvpsp_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L764-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header" title="Link to this definition"></a></dt>
<dd><p>Parse the ONCVPSP abinit header. Example:</p>
<dl>
<dt>Li ONCVPSP r_core= 2.01 3.02</dt><dd><blockquote>
<div><blockquote>
<div><p>3.0000 3.0000 140504 zatom,zion,pspd</p>
</div></blockquote>
<p>8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well</p>
</div></blockquote>
<dl>
<dt>5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg</dt><dd><blockquote>
<div><p>2 2 0 0 0 nproj
0 extension_switch</p>
</div></blockquote>
<dl class="simple">
<dt>0 -2.5000025868368D+00 -1.2006906995331D+00</dt><dd><p>1 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00
2 1.0000000000000D-02 4.4140499497377D-02 1.9909081701712D-02</p>
</dd>
</dl>
</dd>
</dl>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tm_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L792-L850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header" title="Link to this definition"></a></dt>
<dd><p>Parse the TM abinit header. Example:</p>
<p>Troullier-Martins psp for element Fm Thu Oct 27 17:28:39 EDT 1994
100.00000 14.00000 940714 zatom, zion, pspdat</p>
<blockquote>
<div><p>1 1 3 0 2001 .00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.085 6.246 0 2.8786493 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
1 3.116 4.632 1 3.4291849 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
2 4.557 6.308 1 2.1865358 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
3 23.251 29.387 1 2.4776730 l,e99.0,e99.9,nproj,rcpsp
.00000000 .0000000000 .0000000000 .00000000 rms,ekb1,ekb2,epsatm
3.62474762267880 .07409391739104 3.07937699839200 rchrg,fchrg,qchrg</p>
</div></blockquote>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</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/abinit/pseudos.py#L506-L532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="pymatgen.io.abinit.pseudos.NcPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">NcPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
<p>Norm-conserving pseudopotential in the Abinit format.</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> – Filename.</p></li>
<li><p><strong>header</strong> – AbinitHeader instance.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z" title="Link to this definition"></a></dt>
<dd><p>The atomic number of the atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val" title="Link to this definition"></a></dt>
<dd><p>Number of valence electrons.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local" title="Link to this definition"></a></dt>
<dd><p>Angular momentum used for the local part.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max" title="Link to this definition"></a></dt>
<dd><p>Maximum angular momentum.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius" title="Link to this definition"></a></dt>
<dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
Returns 0.0 if nlcc is not used.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary" title="Link to this definition"></a></dt>
<dd><p>Summary line reported in the ABINIT header.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L387-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract class defining the methods that must be implemented
by the concrete classes representing norm-conserving pseudopotentials.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc" title="Link to this definition"></a></dt>
<dd><p>True if the pseudo is generated with non-linear core correction.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius" title="Link to this definition"></a></dt>
<dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
Returns 0.0 if nlcc is not used.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.rcore">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore" title="Link to this definition"></a></dt>
<dd><p>Radius of the pseudization sphere in a.u.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</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/abinit/pseudos.py#L853-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
<p>The abinit header found in the PAW pseudopotential files.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</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/abinit/pseudos.py#L902-L976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header" title="Link to this definition"></a></dt>
<dd><p>Parse the PAW abinit header. Examples:</p>
<dl>
<dt>Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5</dt><dd><blockquote>
<div><p>28.000 18.000 20061204 : zatom,zion,pspdat
7 7 2 0 350 0. : pspcod,pspxc,lmax,lloc,mmax,r2well</p>
</div></blockquote>
<dl class="simple">
<dt>paw3 1305<span class="classifier">pspfmt,creatorID</span></dt><dd><p>5 13 : basis_size,lmn_size</p>
</dd>
</dl>
<p>0 0 1 1 2 : orbitals
3 : number_of_meshes
1 3 350 1.1803778368E-05 3.5000000000E-02 : mesh 1, type,size,rad_step[,log_step]
2 1 921 2.500000000000E-03 : mesh 2, type,size,rad_step[,log_step]
3 3 391 1.1803778368E-05 3.5000000000E-02 : mesh 3, type,size,rad_step[,log_step]</p>
<blockquote>
<div><p>2.3000000000 : r_cut(SPH)</p>
</div></blockquote>
<p>2 0.</p>
</dd>
</dl>
<p>Another format:</p>
<dl>
<dt>C (US d-loc) - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.3.0</dt><dd><blockquote>
<div><blockquote>
<div><p>6.000 4.000 20090106 : zatom,zion,pspdat</p>
</div></blockquote>
<p>7 11 1 0 560 0. : pspcod,pspxc,lmax,lloc,mmax,r2well</p>
</div></blockquote>
<dl class="simple">
<dt>paw4 2230<span class="classifier">pspfmt,creatorID</span></dt><dd><p>4 8 : basis_size,lmn_size</p>
</dd>
</dl>
<p>0 0 1 1 : orbitals
5 : number_of_meshes
1 2 560 1.5198032759E-04 1.6666666667E-02 : mesh 1, type,size,rad_step[,log_step]
2 2 556 1.5198032759E-04 1.6666666667E-02 : mesh 2, type,size,rad_step[,log_step]
3 2 576 1.5198032759E-04 1.6666666667E-02 : mesh 3, type,size,rad_step[,log_step]
4 2 666 1.5198032759E-04 1.6666666667E-02 : mesh 4, type,size,rad_step[,log_step]
5 2 673 1.5198032759E-04 1.6666666667E-02 : mesh 5, type,size,rad_step[,log_step]</p>
<blockquote>
<div><p>1.5550009124 : r_cut(PAW)</p>
</div></blockquote>
<p>3 0. : shape_type,rshape</p>
</dd>
</dl>
<p>Yet nnother one:</p>
<dl>
<dt>Paw atomic data for element Si - Generated by atompaw v3.0.1.3 & AtomPAW2Abinit v3.3.1</dt><dd><blockquote>
<div><p>14.000 4.000 20120814 : zatom,zion,pspdat
7 11 1 0 663 0. : pspcod,pspxc,lmax,lloc,mmax,r2well</p>
</div></blockquote>
<dl class="simple">
<dt>paw5 1331<span class="classifier">pspfmt,creatorID</span></dt><dd><p>4 8 : basis_size,lmn_size</p>
</dd>
</dl>
<p>0 0 1 1 : orbitals
5 : number_of_meshes
1 2 663 8.2129718540404674E-04 1.1498160595656655E-02 : mesh 1, type,size,rad_step[,log_step]
2 2 658 8.2129718540404674E-04 1.1498160595656655E-02 : mesh 2, type,size,rad_step[,log_step]
3 2 740 8.2129718540404674E-04 1.1498160595656655E-02 : mesh 3, type,size,rad_step[,log_step]
4 2 819 8.2129718540404674E-04 1.1498160595656655E-02 : mesh 4, type,size,rad_step[,log_step]
5 2 870 8.2129718540404674E-04 1.1498160595656655E-02 : mesh 5, type,size,rad_step[,log_step]</p>
<blockquote>
<div><p>1.5669671236 : r_cut(PAW)</p>
</div></blockquote>
<p>2 0. : shape_type,rshape</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</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/abinit/pseudos.py#L535-L546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
<p>Paw pseudopotential in the Abinit format.</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> – Filename.</p></li>
<li><p><strong>header</strong> – AbinitHeader instance.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius" title="Link to this definition"></a></dt>
<dd><p>Radius of the PAW sphere in a.u.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
<dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
Base classes should provide a concrete implementation that computes this value.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L415-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract class that defines the methods that must be implemented
by the concrete classes representing PAW pseudopotentials.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.paw_radius">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius" title="Link to this definition"></a></dt>
<dd><p>Radius of the PAW sphere in a.u.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.rcore">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore" title="Link to this definition"></a></dt>
<dd><p>Alias of paw_radius.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawXmlSetup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</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/abinit/pseudos.py#L1169-L1505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a></p>
<p>Setup class for PawXml.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>filepath</strong> (<em>str</em>) – Path to the XML file.</p>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z" title="Link to this definition"></a></dt>
<dd><p>The atomic number of the atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val" title="Link to this definition"></a></dt>
<dd><p>Number of valence electrons.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density">
<span class="sig-name descname"><span class="pre">ae_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density" title="Link to this definition"></a></dt>
<dd><p>The all-electron radial density.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves">
<span class="sig-name descname"><span class="pre">ae_partial_waves</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves" title="Link to this definition"></a></dt>
<dd><p>Dictionary with the AE partial waves indexed by state.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_local">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local" title="Link to this definition"></a></dt>
<dd><p>Angular momentum used for the local part.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_max">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max" title="Link to this definition"></a></dt>
<dd><p>Maximum angular momentum.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius" title="Link to this definition"></a></dt>
<dd><p>Radius of the PAW sphere in a.u.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities">
<span class="sig-name descname"><span class="pre">plot_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L1387-L1411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities" title="Link to this definition"></a></dt>
<dd><p>Plot the PAW densities.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><cite>matplotlib</cite> figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors">
<span class="sig-name descname"><span class="pre">plot_projectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L1444-L1468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors" title="Link to this definition"></a></dt>
<dd><p>Plot the PAW projectors.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ax</strong> – matplotlib Axes or None if a new figure should be created.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves">
<span class="sig-name descname"><span class="pre">plot_waves</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../util/plotting.py#L1413-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves" title="Link to this definition"></a></dt>
<dd><p>Plot the AE and the pseudo partial waves.</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>ax</strong> – matplotlib Axes or None if a new figure should be created.</p></li>
<li><p><strong>fontsize</strong> – fontsize for legends and titles</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>matplotlib figure</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>plt.Figure</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions">
<span class="sig-name descname"><span class="pre">projector_functions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions" title="Link to this definition"></a></dt>
<dd><p>Dictionary with the PAW projectors indexed by state.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density">
<span class="sig-name descname"><span class="pre">pseudo_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density" title="Link to this definition"></a></dt>
<dd><p>The pseudized radial density.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudo_partial_waves</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves" title="Link to this definition"></a></dt>
<dd><p>Dictionary with the pseudo partial waves indexed by state.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.root">
<span class="sig-name descname"><span class="pre">root</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root" title="Link to this definition"></a></dt>
<dd><p>Root tree of XML.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.summary">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary" title="Link to this definition"></a></dt>
<dd><p>String summarizing the most important properties.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc" title="Link to this definition"></a></dt>
<dd><p>Here I assume that the ab-initio code can treat the SOC within the on-site approximation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs">
<span class="sig-name descname"><span class="pre">yield_figs</span></span><span class="sig-paren">(</span><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/abinit/pseudos.py#L1380-L1385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs" title="Link to this definition"></a></dt>
<dd><p>This function <em>generates</em> a predefined list of matplotlib figures with minimal input from the user.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L88-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" 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>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
<p>Abstract base class defining the methods that must be
implemented by the concrete pseudo-potential sub-classes.</p>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Link to this definition"></a></dt>
<dd><p>The atomic number of the atom.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z_val">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Link to this definition"></a></dt>
<dd><p>Valence charge.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><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/abinit/pseudos.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary for MSONable protocol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_pseudo">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L94-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Link to this definition"></a></dt>
<dd><p>Convert obj into a Pseudo.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>obj</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><em>Pseudo</em></a>) – Path to the pseudo file or a Pseudo object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile">
<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</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/abinit/pseudos.py#L270-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Link to this definition"></a></dt>
<dd><p>Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
Useful for unit tests in which we have to change the content of the file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>tmpdir</strong> – If None, a new temporary directory is created and files are copied here
else tmpdir is used.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.basename">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Link to this definition"></a></dt>
<dd><p>File basename.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.compute_md5">
<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L223-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Link to this definition"></a></dt>
<dd><p>Compute and return MD5 hash value.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.djrepo_path">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Link to this definition"></a></dt>
<dd><p>The path of the djrepo file. None if file does not exist.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.element">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Link to this definition"></a></dt>
<dd><p>Pymatgen Element.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.filepath">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Link to this definition"></a></dt>
<dd><p>Absolute path to pseudopotential file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.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/abinit/pseudos.py#L257-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build instance from dictionary (MSONable protocol).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.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">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><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/abinit/pseudos.py#L103-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Link to this definition"></a></dt>
<dd><p>Build an instance of a concrete Pseudo subclass from filename.
Note: the parser knows the concrete class that should be instantiated
Client code should rely on the abstract interface provided by Pseudo.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Link to this definition"></a></dt>
<dd><p>True if the pseudo has an associated <cite>DOJO_REPORT</cite> section.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_hints">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Link to this definition"></a></dt>
<dd><p>True if self provides hints on the cutoff energy.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy">
<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</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/abinit/pseudos.py#L309-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Link to this definition"></a></dt>
<dd><p>Get a Hint object with the suggested value of ecut [Ha] and
pawecutdg [Ha] for the given accuracy.
ecut and pawecutdg are set to zero if no hint is available.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>accuracy</strong> – [“low”, “normal”, “high”]</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.isnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Link to this definition"></a></dt>
<dd><p>True if norm-conserving pseudopotential.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.ispaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Link to this definition"></a></dt>
<dd><p>True if PAW pseudopotential.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_local">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Link to this definition"></a></dt>
<dd><p>Angular momentum used for the local part.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_max">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Link to this definition"></a></dt>
<dd><p>Maximum angular momentum.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.md5">
<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Link to this definition"></a></dt>
<dd><p>MD5 hash value.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile">
<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</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/abinit/pseudos.py#L338-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Link to this definition"></a></dt>
<dd><p>Calls Abinit to compute the internal tables for the application of the
pseudopotential part. Returns PspsFile object providing methods
to plot and analyze the data or None if file is not found or it’s not readable.</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>ecut</strong> – Cutoff energy in Hartree.</p></li>
<li><p><strong>pawecutdg</strong> – Cutoff energy for the PAW double grid.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.summary">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Link to this definition"></a></dt>
<dd><p>String summarizing the most important properties.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.supports_soc">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Link to this definition"></a></dt>
<dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
Base classes should provide a concrete implementation that computes this value.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.symbol">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Link to this definition"></a></dt>
<dd><p>Element symbol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.to_str">
<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L131-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str" title="Link to this definition"></a></dt>
<dd><p>String representation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Link to this definition"></a></dt>
<dd><p>Type of pseudo.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParseError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L979-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
<p>Base Error class for the exceptions raised by PseudoParser.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L983-L1156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser" 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>Responsible for parsing pseudopotential files and returning pseudopotential objects.</p>
<dl class="simple">
<dt>Usage:</dt><dd><p>pseudo = PseudoParser().parse(“filename”)</p>
</dd>
</dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.Error">
<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L979-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error" title="Link to this definition"></a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="pymatgen.io.abinit.pseudos.PseudoParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoParseError</span></code></a></p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.parse">
<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1110-L1156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse" title="Link to this definition"></a></dt>
<dd><p>Read and parse a pseudopotential file. Main entry point for client code.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>pseudopotential object or None if filename is not a valid pseudopotential file.</p>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pspcod</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">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">psp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><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/abinit/pseudos.py#L993-L999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc" 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>Supported values of pspcod.</p>
<p>Create new instance of ppdesc(pspcod, name, psp_type, format)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format">
<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format" 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.abinit.pseudos.PseudoParser.ppdesc.name">
<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name" 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.abinit.pseudos.PseudoParser.ppdesc.psp_type">
<span class="sig-name descname"><span class="pre">psp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 2</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod">
<span class="sig-name descname"><span class="pre">pspcod</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc">
<span class="sig-name descname"><span class="pre">read_ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1068-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc" title="Link to this definition"></a></dt>
<dd><p>Read the pseudopotential descriptor from filename.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Pseudopotential descriptor. None if filename is not a valid pseudopotential file.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="pymatgen.io.abinit.pseudos.PseudoParseError"><strong>PseudoParseError</strong></a> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.scan_directory">
<span class="sig-name descname"><span class="pre">scan_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_fnames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</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/abinit/pseudos.py#L1027-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory" title="Link to this definition"></a></dt>
<dd><p>Analyze the files contained in directory dirname.</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>dirname</strong> – directory path</p></li>
<li><p><strong>exclude_exts</strong> – list of file extensions that should be skipped.</p></li>
<li><p><strong>exclude_fnames</strong> – list of file names that should be skipped.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of pseudopotential objects.</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1508-L1843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Define the pseudopotentials from the element table.
Individidual elements are accessed by name, symbol or atomic number.</p>
<p>For example, the following all retrieve iron:</p>
<p>print(elements[26])
print(elements.Fe)
print(elements.symbol(‘Fe’))
print(elements.name(‘iron’))
print(elements.isotope(‘Fe’))</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>pseudos</strong> – List of pseudopotentials or filepaths.</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements">
<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</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/abinit/pseudos.py#L1674-L1688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Link to this definition"></a></dt>
<dd><p>Get a list with all the possible combination of pseudos
for the given list of element_symbols.
Each item is a list of pseudopotential objects.</p>
<p class="rubric">Example</p>
<p>table.all_combinations_for_elements([“Li”, “F”])</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allnc">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Link to this definition"></a></dt>
<dd><p>True if all pseudos are norm-conserving.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allpaw">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Link to this definition"></a></dt>
<dd><p>True if all pseudos are PAW.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><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/abinit/pseudos.py#L1646-L1659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary for MSONable protocol.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_table">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</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/abinit/pseudos.py#L1522-L1525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Link to this definition"></a></dt>
<dd><p>Return an instance of PseudoTable from the iterable items.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.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/abinit/pseudos.py#L1661-L1668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Link to this definition"></a></dt>
<dd><p>Build instance from dictionary (MSONable protocol).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dir">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</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">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</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 class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1527-L1567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Link to this definition"></a></dt>
<dd><p>Find all pseudos in the directory tree starting from top.</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>top</strong> – Top of the directory tree</p></li>
<li><p><strong>exts</strong> – List of files extensions. if exts == “all_files”
we try to open all files in top</p></li>
<li><p><strong>exclude_dirs</strong> – Wildcard used to exclude directories.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>PseudoTable sorted by atomic number Z.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure">
<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</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><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1757-L1767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Link to this definition"></a></dt>
<dd><p>Get the list of Pseudo objects to be used for this Structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>structure</strong> – pymatgen Structure.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><ul class="simple">
<li><p><strong>ValueError</strong> – </p></li>
<li><p><strong>multiple occurrences are present in the table.</strong> – </p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.is_complete">
<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</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/abinit/pseudos.py#L1670-L1672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Link to this definition"></a></dt>
<dd><p>True if table is complete i.e. all elements with Z < zmax have at least on pseudopotential.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.print_table">
<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=<_io.TextIOWrapper</span> <span class="pre">name='<stdout>'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=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/abinit/pseudos.py#L1769-L1780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Link to this definition"></a></dt>
<dd><p>A pretty ASCII printer for the periodic table, based on some filter_function.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>stream</strong> – file-like object</p></li>
<li><p><strong>filter_function</strong> – A filtering function that take a Pseudo as input and returns a boolean.
For example, setting filter_function = lambda p: p.Z_val > 2 will print
a periodic table containing only pseudos with Z_val > 2.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol">
<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1690-L1705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Link to this definition"></a></dt>
<dd><p>Get the pseudo with the given chemical symbol.</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>symbols</strong> – String with the chemical symbol of the element</p></li>
<li><p><strong>allow_multi</strong> – By default, the method raises ValueError
if multiple occurrences are found. Use allow_multi to prevent this.</p></li>
</ul>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError if symbol is not found</strong><strong> or </strong><strong>multiple occurrences are present and not allow_multi</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols">
<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</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/abinit/pseudos.py#L1707-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Link to this definition"></a></dt>
<dd><p>Get the pseudos with the given chemical symbols.</p>
<dl class="field-list simple">
<dt class="field-odd">Raises<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>ValueError if one</strong><strong> of </strong><strong>the symbols is not found</strong><strong> or </strong><strong>multiple occurrences are present.</strong> – </p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select">
<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</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.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1816-L1826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Link to this definition"></a></dt>
<dd><p>Select only those pseudopotentials for which condition is True.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>condition</strong> – Function that accepts a Pseudo object and returns True or False.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>New PseudoTable instance with pseudos for which condition is True.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable">PseudoTable</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_family">
<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</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/abinit/pseudos.py#L1840-L1843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Link to this definition"></a></dt>
<dd><p>Return PseudoTable with element belonging to the specified family, e.g. family=”alkaline”.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_rows">
<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</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/abinit/pseudos.py#L1832-L1838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Link to this definition"></a></dt>
<dd><p>Get new class:<cite>PseudoTable</cite> object with pseudos in the given rows of the periodic table.
rows can be either a int or a list of integers.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_symbols">
<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1724-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Link to this definition"></a></dt>
<dd><p>Get a PseudoTable with the pseudopotentials with the given list of chemical symbols.</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>symbols</strong> – str or list of symbols
Prepend the symbol string with “-”, to exclude pseudos.</p></li>
<li><p><strong>ret_list</strong> – if True a list of pseudos is returned instead of a PseudoTable</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z">
<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1812-L1814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Link to this definition"></a></dt>
<dd><p>Return a new PseudoTable with pseudos sorted by Z.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sorted">
<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1795-L1810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Link to this definition"></a></dt>
<dd><p>Sort the table according to the value of attribute attrname.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p><cite>PseudoTable</cite> object</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>New class</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.to_table">
<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</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/abinit/pseudos.py#L1782-L1793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Link to this definition"></a></dt>
<dd><p>Return string with data in tabular form.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report">
<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1828-L1830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Link to this definition"></a></dt>
<dd><p>Select pseudos containing the DOJO_REPORT section. Return new class:<cite>PseudoTable</cite> object.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.zlist">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Link to this definition"></a></dt>
<dd><p>Ordered list with the atomic numbers available in the table.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/pseudos.py#L1159-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction" 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>Radial Function class.</p>
<p>TODO: use RadialFunction from pseudo_dojo.</p>
<p>Create new instance of RadialFunction(mesh, values)</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.mesh">
<span class="sig-name descname"><span class="pre">mesh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 0</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.values">
<span class="sig-name descname"><span class="pre">values</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/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.values" title="Link to this definition"></a></dt>
<dd><p>Alias for field number 1</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.l2str">
<span class="sig-name descname"><span class="pre">l2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_ang_mom</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/abinit/pseudos.py#L75-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.l2str" title="Link to this definition"></a></dt>
<dd><p>Convert the angular momentum l (int) to string.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.str2l">
<span class="sig-name descname"><span class="pre">str2l</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</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/abinit/pseudos.py#L83-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.str2l" title="Link to this definition"></a></dt>
<dd><p>Convert a string to the angular momentum l (int).</p>
</dd></dl>
</section>
<section id="module-pymatgen.io.abinit.variable">
<span id="pymatgen-io-abinit-variable-module"></span><h2>pymatgen.io.abinit.variable module<a class="headerlink" href="#module-pymatgen.io.abinit.variable" title="Link to this heading"></a></h2>
<p>Support for Abinit input variables.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputVariable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</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">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valperline</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">3</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/abinit/variable.py#L23-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable" 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>An Abinit input variable.</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>name</strong> – Name of the variable.</p></li>
<li><p><strong>value</strong> – Value of the variable.</p></li>
<li><p><strong>units</strong> – String specifying one of the units supported by Abinit. Default: atomic units.</p></li>
<li><p><strong>valperline</strong> – Number of items printed per line.</p></li>
</ul>
</dd>
</dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.basename">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.basename" title="Link to this definition"></a></dt>
<dd><p>The name trimmed of any dataset index.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.dataset">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dataset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.dataset" title="Link to this definition"></a></dt>
<dd><p>The dataset index in string form.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list">
<span class="sig-name descname"><span class="pre">format_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</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/abinit/variable.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list" title="Link to this definition"></a></dt>
<dd><p>Format a list of values into a string.
The result might be spread among several lines.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list2d">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_list2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</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/abinit/variable.py#L143-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d" title="Link to this definition"></a></dt>
<dd><p>Format a list of lists.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_scalar">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</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/abinit/variable.py#L115-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar" title="Link to this definition"></a></dt>
<dd><p>Format a single numerical value into a string
with the appropriate number of decimal.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.get_value">
<span class="sig-name descname"><span class="pre">get_value</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/abinit/variable.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.get_value" title="Link to this definition"></a></dt>
<dd><p>Return the value.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.name">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.name" title="Link to this definition"></a></dt>
<dd><p>Name of the variable.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.units">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.units" title="Link to this definition"></a></dt>
<dd><p>The units.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.abinit.variable.flatten">
<span class="sig-name descname"><span class="pre">flatten</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</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/abinit/variable.py#L202-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.flatten" title="Link to this definition"></a></dt>
<dd><p>Make an iterable flat, i.e. a 1d iterable object.</p>
</dd></dl>
</section>
</section>
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