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<!DOCTYPE html>
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<!-- Local TOC -->
<div class="local-toc"><ul>
<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.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.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></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>
<li><a class="reference internal" href="#pymatgen.io.abinit.pseudos.straceback"><code class="docutils literal notranslate"><span class="pre">straceback()</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 objects providing an abstraction for the objects involved in the calculation.</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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L309-L326"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L314-L316"><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>Returns 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1008-L1013"><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>This object defines 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1011-L1013"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L549-L638"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L594-L606"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L608-L617"><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 object from dictionary.</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/v2024.3.1/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/v2024.3.1/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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L619-L638"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L507-L546"><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>
<p>Initialize object.</p>
<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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L536-L538"><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>Convert object to dict.</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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L540-L546"><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 object 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L532-L534"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1534-L1676"><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>This object contains the 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/v2024.3.1/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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1641-L1676"><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>Returns 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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1237-L1287"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1275-L1287"><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>Returns 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L650-L1005"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L981-L996"><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>Convert object to dict.</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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L931-L975"><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>Returns 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L926-L929"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L998-L1005"><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 object 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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L788-L809"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L783-L786"><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/v2024.3.1/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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L811-L840"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L842-L878"><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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L917-L924"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L977-L979"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L641-L647"><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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1290-L1302"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1300-L1302"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1148-L1234"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1222-L1229"><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>Convert object to dictionary.</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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1154-L1178"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1231-L1234"><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 object from dictionary.</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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1217-L1220"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1211-L1215"><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/v2024.3.1/pymatgen/core/../io/abinit/abiobjects.py#L1137-L1145"><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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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/v2024.3.1/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>