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<!DOCTYPE html>
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<title>pymatgen.io.cp2k package — pymatgen 2023.7.17 documentation</title>
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<div class="local-toc"><ul>
<li><a class="reference internal" href="#">pymatgen.io.cp2k package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.io.cp2k.inputs">pymatgen.io.cp2k.inputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.info"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.info</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.element</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.potential</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.alias_names</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.filename</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.version</span></code></a></li>
<li><a class="reference internal" href="#id0"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.alias_names</span></code></a></li>
<li><a class="reference internal" href="#id1"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.element</span></code></a></li>
<li><a class="reference internal" href="#id2"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.filename</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.get_hash()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_string"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.get_string()</span></code></a></li>
<li><a class="reference internal" href="#id3"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.info</span></code></a></li>
<li><a class="reference internal" href="#id4"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.name</span></code></a></li>
<li><a class="reference internal" href="#id5"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.potential</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.softmatch()</span></code></a></li>
<li><a class="reference internal" href="#id6"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.version</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Band_Structure"><code class="docutils literal notranslate"><span class="pre">Band_Structure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Band_Structure.from_kpoints"><code class="docutils literal notranslate"><span class="pre">Band_Structure.from_kpoints()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisFile"><code class="docutils literal notranslate"><span class="pre">BasisFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str"><code class="docutils literal notranslate"><span class="pre">BasisFile.from_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo"><code class="docutils literal notranslate"><span class="pre">BasisInfo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons"><code class="docutils literal notranslate"><span class="pre">BasisInfo.electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.core"><code class="docutils literal notranslate"><span class="pre">BasisInfo.core</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence"><code class="docutils literal notranslate"><span class="pre">BasisInfo.valence</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization"><code class="docutils literal notranslate"><span class="pre">BasisInfo.polarization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse"><code class="docutils literal notranslate"><span class="pre">BasisInfo.diffuse</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.cc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.pc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr"><code class="docutils literal notranslate"><span class="pre">BasisInfo.sr</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt"><code class="docutils literal notranslate"><span class="pre">BasisInfo.molopt</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm"><code class="docutils literal notranslate"><span class="pre">BasisInfo.admm</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri"><code class="docutils literal notranslate"><span class="pre">BasisInfo.lri</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted"><code class="docutils literal notranslate"><span class="pre">BasisInfo.contracted</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc"><code class="docutils literal notranslate"><span class="pre">BasisInfo.xc</span></code></a></li>
<li><a class="reference internal" href="#id7"><code class="docutils literal notranslate"><span class="pre">BasisInfo.admm</span></code></a></li>
<li><a class="reference internal" href="#id8"><code class="docutils literal notranslate"><span class="pre">BasisInfo.cc</span></code></a></li>
<li><a class="reference internal" href="#id9"><code class="docutils literal notranslate"><span class="pre">BasisInfo.contracted</span></code></a></li>
<li><a class="reference internal" href="#id10"><code class="docutils literal notranslate"><span class="pre">BasisInfo.core</span></code></a></li>
<li><a class="reference internal" href="#id11"><code class="docutils literal notranslate"><span class="pre">BasisInfo.diffuse</span></code></a></li>
<li><a class="reference internal" href="#id12"><code class="docutils literal notranslate"><span class="pre">BasisInfo.electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str"><code class="docutils literal notranslate"><span class="pre">BasisInfo.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_string"><code class="docutils literal notranslate"><span class="pre">BasisInfo.from_string()</span></code></a></li>
<li><a class="reference internal" href="#id13"><code class="docutils literal notranslate"><span class="pre">BasisInfo.lri</span></code></a></li>
<li><a class="reference internal" href="#id14"><code class="docutils literal notranslate"><span class="pre">BasisInfo.molopt</span></code></a></li>
<li><a class="reference internal" href="#id15"><code class="docutils literal notranslate"><span class="pre">BasisInfo.pc</span></code></a></li>
<li><a class="reference internal" href="#id16"><code class="docutils literal notranslate"><span class="pre">BasisInfo.polarization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch"><code class="docutils literal notranslate"><span class="pre">BasisInfo.softmatch()</span></code></a></li>
<li><a class="reference internal" href="#id17"><code class="docutils literal notranslate"><span class="pre">BasisInfo.sr</span></code></a></li>
<li><a class="reference internal" href="#id18"><code class="docutils literal notranslate"><span class="pre">BasisInfo.valence</span></code></a></li>
<li><a class="reference internal" href="#id19"><code class="docutils literal notranslate"><span class="pre">BasisInfo.xc</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry"><code class="docutils literal notranslate"><span class="pre">BrokenSymmetry</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el"><code class="docutils literal notranslate"><span class="pre">BrokenSymmetry.from_el()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cell"><code class="docutils literal notranslate"><span class="pre">Cell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Coord"><code class="docutils literal notranslate"><span class="pre">Coord</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput"><code class="docutils literal notranslate"><span class="pre">Cp2kInput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput._from_dict"><code class="docutils literal notranslate"><span class="pre">Cp2kInput._from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput._from_lines"><code class="docutils literal notranslate"><span class="pre">Cp2kInput._from_lines()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_lines()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_string"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.from_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_string"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DOS"><code class="docutils literal notranslate"><span class="pre">DOS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile"><code class="docutils literal notranslate"><span class="pre">DataFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.from_file"><code class="docutils literal notranslate"><span class="pre">DataFile.from_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.from_str"><code class="docutils literal notranslate"><span class="pre">DataFile.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.from_string"><code class="docutils literal notranslate"><span class="pre">DataFile.from_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.get_string"><code class="docutils literal notranslate"><span class="pre">DataFile.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.objects"><code class="docutils literal notranslate"><span class="pre">DataFile.objects</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile.write_file"><code class="docutils literal notranslate"><span class="pre">DataFile.write_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Davidson"><code class="docutils literal notranslate"><span class="pre">Davidson</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Dft"><code class="docutils literal notranslate"><span class="pre">Dft</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.DftPlusU"><code class="docutils literal notranslate"><span class="pre">DftPlusU</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Diagonalization"><code class="docutils literal notranslate"><span class="pre">Diagonalization</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.E_Density_Cube"><code class="docutils literal notranslate"><span class="pre">E_Density_Cube</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.ForceEval"><code class="docutils literal notranslate"><span class="pre">ForceEval</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.info</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nset</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.n</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmax</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmin</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nshell</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.exponents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.coefficients</span></code></a></li>
<li><a class="reference internal" href="#id20"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.coefficients</span></code></a></li>
<li><a class="reference internal" href="#id21"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.exponents</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_string"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.from_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.get_keyword()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_string"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.get_string()</span></code></a></li>
<li><a class="reference internal" href="#id22"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.info</span></code></a></li>
<li><a class="reference internal" href="#id23"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmax</span></code></a></li>
<li><a class="reference internal" href="#id24"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.lmin</span></code></a></li>
<li><a class="reference internal" href="#id25"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.n</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nexp</span></code></a></li>
<li><a class="reference internal" href="#id26"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nset</span></code></a></li>
<li><a class="reference internal" href="#id27"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.nshell</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Global"><code class="docutils literal notranslate"><span class="pre">Global</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential"><code class="docutils literal notranslate"><span class="pre">GthPotential</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.info"><code class="docutils literal notranslate"><span class="pre">GthPotential.info</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs"><code class="docutils literal notranslate"><span class="pre">GthPotential.n_elecs</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc"><code class="docutils literal notranslate"><span class="pre">GthPotential.r_loc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl"><code class="docutils literal notranslate"><span class="pre">GthPotential.nexp_ppl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl"><code class="docutils literal notranslate"><span class="pre">GthPotential.c_exp_ppl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.radii"><code class="docutils literal notranslate"><span class="pre">GthPotential.radii</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj_ppnl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl"><code class="docutils literal notranslate"><span class="pre">GthPotential.hprj_ppnl</span></code></a></li>
<li><a class="reference internal" href="#id28"><code class="docutils literal notranslate"><span class="pre">GthPotential.c_exp_ppl</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section"><code class="docutils literal notranslate"><span class="pre">GthPotential.from_section()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str"><code class="docutils literal notranslate"><span class="pre">GthPotential.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.from_string"><code class="docutils literal notranslate"><span class="pre">GthPotential.from_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_keyword()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_section()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential.get_string"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_string()</span></code></a></li>
<li><a class="reference internal" href="#id29"><code class="docutils literal notranslate"><span class="pre">GthPotential.hprj_ppnl</span></code></a></li>
<li><a class="reference internal" href="#id30"><code class="docutils literal notranslate"><span class="pre">GthPotential.n_elecs</span></code></a></li>
<li><a class="reference internal" href="#id31"><code class="docutils literal notranslate"><span class="pre">GthPotential.nexp_ppl</span></code></a></li>
<li><a class="reference internal" href="#id32"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj</span></code></a></li>
<li><a class="reference internal" href="#id33"><code class="docutils literal notranslate"><span class="pre">GthPotential.nprj_ppnl</span></code></a></li>
<li><a class="reference internal" href="#id34"><code class="docutils literal notranslate"><span class="pre">GthPotential.r_loc</span></code></a></li>
<li><a class="reference internal" href="#id35"><code class="docutils literal notranslate"><span class="pre">GthPotential.radii</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword"><code class="docutils literal notranslate"><span class="pre">Keyword</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict"><code class="docutils literal notranslate"><span class="pre">Keyword.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict"><code class="docutils literal notranslate"><span class="pre">Keyword.from_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.from_str"><code class="docutils literal notranslate"><span class="pre">Keyword.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.from_string"><code class="docutils literal notranslate"><span class="pre">Keyword.from_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.get_string"><code class="docutils literal notranslate"><span class="pre">Keyword.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity"><code class="docutils literal notranslate"><span class="pre">Keyword.verbosity()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KeywordList"><code class="docutils literal notranslate"><span class="pre">KeywordList</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KeywordList.append"><code class="docutils literal notranslate"><span class="pre">KeywordList.append()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KeywordList.extend"><code class="docutils literal notranslate"><span class="pre">KeywordList.extend()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KeywordList.get_string"><code class="docutils literal notranslate"><span class="pre">KeywordList.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity"><code class="docutils literal notranslate"><span class="pre">KeywordList.verbosity()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kind"><code class="docutils literal notranslate"><span class="pre">Kind</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoint_Set"><code class="docutils literal notranslate"><span class="pre">Kpoint_Set</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints"><code class="docutils literal notranslate"><span class="pre">Kpoints</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints"><code class="docutils literal notranslate"><span class="pre">Kpoints.from_kpoints()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.LDOS"><code class="docutils literal notranslate"><span class="pre">LDOS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.MO_Cubes"><code class="docutils literal notranslate"><span class="pre">MO_Cubes</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Mgrid"><code class="docutils literal notranslate"><span class="pre">Mgrid</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation"><code class="docutils literal notranslate"><span class="pre">OrbitalTransformation</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PBE"><code class="docutils literal notranslate"><span class="pre">PBE</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PDOS"><code class="docutils literal notranslate"><span class="pre">PDOS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialFile"><code class="docutils literal notranslate"><span class="pre">PotentialFile</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str"><code class="docutils literal notranslate"><span class="pre">PotentialFile.from_str()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo"><code class="docutils literal notranslate"><span class="pre">PotentialInfo</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.potential_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.nlcc</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.xc</span></code></a></li>
<li><a class="reference internal" href="#id36"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.electrons</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.from_str()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_string"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.from_string()</span></code></a></li>
<li><a class="reference internal" href="#id37"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.nlcc</span></code></a></li>
<li><a class="reference internal" href="#id38"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.potential_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.softmatch()</span></code></a></li>
<li><a class="reference internal" href="#id39"><code class="docutils literal notranslate"><span class="pre">PotentialInfo.xc</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.QS"><code class="docutils literal notranslate"><span class="pre">QS</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Scf"><code class="docutils literal notranslate"><span class="pre">Scf</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section"><code class="docutils literal notranslate"><span class="pre">Section</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section._get_string"><code class="docutils literal notranslate"><span class="pre">Section._get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section._update"><code class="docutils literal notranslate"><span class="pre">Section._update()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.add"><code class="docutils literal notranslate"><span class="pre">Section.add()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.by_path"><code class="docutils literal notranslate"><span class="pre">Section.by_path()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.check"><code class="docutils literal notranslate"><span class="pre">Section.check()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.get"><code class="docutils literal notranslate"><span class="pre">Section.get()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.get_keyword"><code class="docutils literal notranslate"><span class="pre">Section.get_keyword()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.get_section"><code class="docutils literal notranslate"><span class="pre">Section.get_section()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.get_string"><code class="docutils literal notranslate"><span class="pre">Section.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.inc"><code class="docutils literal notranslate"><span class="pre">Section.inc()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.insert"><code class="docutils literal notranslate"><span class="pre">Section.insert()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.safeset"><code class="docutils literal notranslate"><span class="pre">Section.safeset()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.set"><code class="docutils literal notranslate"><span class="pre">Section.set()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.setitem"><code class="docutils literal notranslate"><span class="pre">Section.setitem()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.silence"><code class="docutils literal notranslate"><span class="pre">Section.silence()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.unset"><code class="docutils literal notranslate"><span class="pre">Section.unset()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.update"><code class="docutils literal notranslate"><span class="pre">Section.update()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section.verbosity"><code class="docutils literal notranslate"><span class="pre">Section.verbosity()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList"><code class="docutils literal notranslate"><span class="pre">SectionList</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList._get_string"><code class="docutils literal notranslate"><span class="pre">SectionList._get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList.append"><code class="docutils literal notranslate"><span class="pre">SectionList.append()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList.extend"><code class="docutils literal notranslate"><span class="pre">SectionList.extend()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList.get"><code class="docutils literal notranslate"><span class="pre">SectionList.get()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList.get_string"><code class="docutils literal notranslate"><span class="pre">SectionList.get_string()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity"><code class="docutils literal notranslate"><span class="pre">SectionList.verbosity()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Smear"><code class="docutils literal notranslate"><span class="pre">Smear</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Subsys"><code class="docutils literal notranslate"><span class="pre">Subsys</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube"><code class="docutils literal notranslate"><span class="pre">V_Hartree_Cube</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Xc_Functional"><code class="docutils literal notranslate"><span class="pre">Xc_Functional</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.cp2k.outputs">pymatgen.io.cp2k.outputs module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput._gauss_smear"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput._gauss_smear()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.as_dict()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.band_structure</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.calculation_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.charge</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.complete_dos</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.completed</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.convergence()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.cp2k_version</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_hubbard</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_metal</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.is_molecule</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.multiplicity</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.num_warnings</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_atomic_kind_info()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_bandstructure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_cell_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_chi_tensor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_cp2k_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_dft_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_energies()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_files()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_forces()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_global_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_gtensor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_hirshfeld()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_homo_lumo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_hyperfine()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_initial_structure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_input()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_ionic_steps()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_mo_eigenvalues()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_mulliken()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_nmr_shift()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_opt_steps()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_overlap_condition()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_plus_u_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_qs_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_raman()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_scf_opt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_scf_params()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_stresses()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_structures()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_tddfpt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_timing()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.parse_total_numbers()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.project_name</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.ran_successfully()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.read_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.read_table_pattern()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.run_type</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized"><code class="docutils literal notranslate"><span class="pre">Cp2kOutput.spin_polarized</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.parse_dos"><code class="docutils literal notranslate"><span class="pre">parse_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.parse_energy_file"><code class="docutils literal notranslate"><span class="pre">parse_energy_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.outputs.parse_pdos"><code class="docutils literal notranslate"><span class="pre">parse_pdos()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.cp2k.sets">pymatgen.io.cp2k.sets module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.CellOptSet"><code class="docutils literal notranslate"><span class="pre">CellOptSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.Cp2kValidationError"><code class="docutils literal notranslate"><span class="pre">Cp2kValidationError</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION"><code class="docutils literal notranslate"><span class="pre">Cp2kValidationError.CP2K_VERSION</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet"><code class="docutils literal notranslate"><span class="pre">DftSet</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_epr()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_fast_minimization()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_hybrid()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_hyperfine()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_localize()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_motion()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_nmr()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_nonperiodic()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_polar()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_robust_minimization()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_spinspin()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_tddfpt()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_vdw_potential()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization"><code class="docutils literal notranslate"><span class="pre">DftSet.activate_very_strict_minimization()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys"><code class="docutils literal notranslate"><span class="pre">DftSet.create_subsys()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential"><code class="docutils literal notranslate"><span class="pre">DftSet.get_basis_and_potential()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis"><code class="docutils literal notranslate"><span class="pre">DftSet.get_cutoff_from_basis()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals"><code class="docutils literal notranslate"><span class="pre">DftSet.get_xc_functionals()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters"><code class="docutils literal notranslate"><span class="pre">DftSet.modify_dft_print_iters()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure"><code class="docutils literal notranslate"><span class="pre">DftSet.print_bandstructure()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_dos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_dos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density"><code class="docutils literal notranslate"><span class="pre">DftSet.print_e_density()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_forces"><code class="docutils literal notranslate"><span class="pre">DftSet.print_forces()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld"><code class="docutils literal notranslate"><span class="pre">DftSet.print_hirshfeld()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_ldos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_mo"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mo()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mo_cubes()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken"><code class="docutils literal notranslate"><span class="pre">DftSet.print_mulliken()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos"><code class="docutils literal notranslate"><span class="pre">DftSet.print_pdos()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree"><code class="docutils literal notranslate"><span class="pre">DftSet.print_v_hartree()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.set_charge"><code class="docutils literal notranslate"><span class="pre">DftSet.set_charge()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.validate"><code class="docutils literal notranslate"><span class="pre">DftSet.validate()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file"><code class="docutils literal notranslate"><span class="pre">DftSet.write_basis_set_file()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file"><code class="docutils literal notranslate"><span class="pre">DftSet.write_potential_file()</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.HybridCellOptSet"><code class="docutils literal notranslate"><span class="pre">HybridCellOptSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.HybridRelaxSet"><code class="docutils literal notranslate"><span class="pre">HybridRelaxSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.HybridStaticSet"><code class="docutils literal notranslate"><span class="pre">HybridStaticSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.RelaxSet"><code class="docutils literal notranslate"><span class="pre">RelaxSet</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.sets.StaticSet"><code class="docutils literal notranslate"><span class="pre">StaticSet</span></code></a></li>
</ul>
</li>
<li><a class="reference internal" href="#module-pymatgen.io.cp2k.utils">pymatgen.io.cp2k.utils module</a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.chunk"><code class="docutils literal notranslate"><span class="pre">chunk()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff"><code class="docutils literal notranslate"><span class="pre">get_truncated_coulomb_cutoff()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.get_unique_site_indices"><code class="docutils literal notranslate"><span class="pre">get_unique_site_indices()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.natural_keys"><code class="docutils literal notranslate"><span class="pre">natural_keys()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.postprocessor"><code class="docutils literal notranslate"><span class="pre">postprocessor()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.io.cp2k.utils.preprocessor"><code class="docutils literal notranslate"><span class="pre">preprocessor()</span></code></a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
</div>
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<section id="module-pymatgen.io.cp2k">
<span id="pymatgen-io-cp2k-package"></span><h1>pymatgen.io.cp2k package<a class="headerlink" href="#module-pymatgen.io.cp2k" title="Permalink to this heading"></a></h1>
<p>Module for CP2K input/output parsing as well as sets for standard calculations.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Permalink to this heading"></a></h2>
</section>
<section id="module-pymatgen.io.cp2k.inputs">
<span id="pymatgen-io-cp2k-inputs-module"></span><h2>pymatgen.io.cp2k.inputs module<a class="headerlink" href="#module-pymatgen.io.cp2k.inputs" title="Permalink to this heading"></a></h2>
<p>This module defines the building blocks of a CP2K input file. The cp2k input structure is
essentially a collection of “sections” which are similar to dictionary objects that activate
modules of the cp2k executable, and then “keywords” which adjust variables inside of those
modules. For example, FORCE_EVAL section will activate CP2K’s ability to calculate forces,
and inside FORCE_EVAL, the Keyword “METHOD can be set to “QS” to set the method of force
evaluation to be the quickstep (DFT) module.</p>
<p>A quick overview of the module:</p>
<dl class="simple">
<dt>– Section class defines the basis of Cp2k input and contains methods for manipulating these</dt><dd><p>objects similarly to Dicts.</p>
</dd>
<dt>– Keyword class defines the keywords used inside of Section objects that changes variables in</dt><dd><p>Cp2k programs.</p>
</dd>
<dt>– SectionList and KeywordList classes are lists of Section and Keyword objects that have</dt><dd><p>the same dictionary key. This deals with repeated sections and keywords.</p>
</dd>
<dt>– Cp2kInput class is special instantiation of Section that is used to represent the full cp2k</dt><dd><p>calculation input.</p>
</dd>
<dt>– The rest of the classes are children of Section intended to make initialization of common</dt><dd><p>sections easier.</p>
</dd>
</dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomicMetadata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">PotentialInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre"><factory></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Metadata for basis sets and potentials in cp2k.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.info">
<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.info" title="Permalink to this definition"></a></dt>
<dd><p>Info about this object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo">BasisInfo</a> | <a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo">PotentialInfo</a> | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.element">
<span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element" title="Permalink to this definition"></a></dt>
<dd><p>Element for this object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element">Element</a> | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.potential">
<span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential" title="Permalink to this definition"></a></dt>
<dd><p>The potential for this object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Literal[‘All Electron’, ‘Pseudopotential’] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.name">
<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name" title="Permalink to this definition"></a></dt>
<dd><p>Name of the object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names">
<span class="sig-name descname"><span class="pre">alias_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names" title="Permalink to this definition"></a></dt>
<dd><p>Optional aliases</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.filename">
<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename" title="Permalink to this definition"></a></dt>
<dd><p>Name of the file containing this object</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.version">
<span class="sig-name descname"><span class="pre">version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version" title="Permalink to this definition"></a></dt>
<dd><p>Version</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id0">
<span class="sig-name descname"><span class="pre">alias_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id1">
<span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id2">
<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash">
<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Permalink to this definition"></a></dt>
<dd><p>Get a hash of this object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_string">
<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_string" title="Permalink to this definition"></a></dt>
<dd><p>Get string representation.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id3">
<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo"><span class="pre">PotentialInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id4">
<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id5">
<span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All</span> <span class="pre">Electron'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Pseudopotential'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch">
<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Permalink to this definition"></a></dt>
<dd><p>Soft matching to see if a desired basis/potential matches requirements.</p>
<p>Does soft matching on the “info” attribute first. Then soft matches against the
element and name/aliases.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id6">
<span class="sig-name descname"><span class="pre">version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Band_Structure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Band_Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="pymatgen.io.cp2k.inputs.Kpoint_Set"><span class="pre">Kpoint_Set</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
<p>Specifies high symmetry paths for outputting the band structure in CP2K.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpoint_sets</strong> – Sequence of Kpoint_Set objects for the band structure calculation.</p></li>
<li><p><strong>filename</strong> – Filename for the band structure output</p></li>
<li><p><strong>added_mos</strong> – Added (unoccupied) molecular orbitals for the calculation.</p></li>
<li><p><strong>keywords</strong> – additional keywords</p></li>
<li><p><strong>subsections</strong> – additional subsections.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Band_Structure.from_kpoints">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure.from_kpoints" title="Permalink to this definition"></a></dt>
<dd><p>Initialize band structure section from a line-mode Kpoint 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>kpoints</strong> – a kpoint object from the vasp module, which was constructed in line mode</p></li>
<li><p><strong>kpoints_line_density</strong> – Number of kpoints along each path</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile" title="pymatgen.io.cp2k.inputs.DataFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">DataFile</span></code></a></p>
<p>Data file for basis sets only.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Permalink to this definition"></a></dt>
<dd><p>Initialize from a string representation.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">core</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">polarization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diffuse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">molopt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lri</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">contracted</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Summary info about a basis set.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.electrons">
<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons" title="Permalink to this definition"></a></dt>
<dd><p>Number of electrons</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.core">
<span class="sig-name descname"><span class="pre">core</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.core" title="Permalink to this definition"></a></dt>
<dd><p>Number of basis functions per core electron</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.valence">
<span class="sig-name descname"><span class="pre">valence</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence" title="Permalink to this definition"></a></dt>
<dd><p>Number of basis functions per valence electron OR number of exp if it
is a FIT formatted admm basis</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.polarization">
<span class="sig-name descname"><span class="pre">polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization" title="Permalink to this definition"></a></dt>
<dd><p>Number of polarization functions</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.diffuse">
<span class="sig-name descname"><span class="pre">diffuse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse" title="Permalink to this definition"></a></dt>
<dd><p>Number of added, diffuse/augmentation functions</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>int | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.cc">
<span class="sig-name descname"><span class="pre">cc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc" title="Permalink to this definition"></a></dt>
<dd><p>Correlation consistent</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.pc">
<span class="sig-name descname"><span class="pre">pc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc" title="Permalink to this definition"></a></dt>
<dd><p>Polarization consistent</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.sr">
<span class="sig-name descname"><span class="pre">sr</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr" title="Permalink to this definition"></a></dt>
<dd><p>Short-range optimized</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.molopt">
<span class="sig-name descname"><span class="pre">molopt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt" title="Permalink to this definition"></a></dt>
<dd><p>Optimized for molecules/solids</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.admm">
<span class="sig-name descname"><span class="pre">admm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm" title="Permalink to this definition"></a></dt>
<dd><p>Whether this is an auxiliary basis set for ADMM</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.lri">
<span class="sig-name descname"><span class="pre">lri</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri" title="Permalink to this definition"></a></dt>
<dd><p>Whether this is a local resolution of identity auxiliary basis</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.contracted">
<span class="sig-name descname"><span class="pre">contracted</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted" title="Permalink to this definition"></a></dt>
<dd><p>Whether this basis set is contracted</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.xc">
<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc" title="Permalink to this definition"></a></dt>
<dd><p>Exchange correlation functional used for creating this potential</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>str | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id7">
<span class="sig-name descname"><span class="pre">admm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id8">
<span class="sig-name descname"><span class="pre">cc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id9">
<span class="sig-name descname"><span class="pre">contracted</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id10">
<span class="sig-name descname"><span class="pre">core</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id11">
<span class="sig-name descname"><span class="pre">diffuse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id12">
<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.from_str">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Permalink to this definition"></a></dt>
<dd><p>Get summary info from a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.from_string">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_string</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">kwds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_string" title="Permalink to this definition"></a></dt>
<dd><p><cite>from_string</cite> is deprecated!
Use from_str instead</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id13">
<span class="sig-name descname"><span class="pre">lri</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id14">
<span class="sig-name descname"><span class="pre">molopt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id15">
<span class="sig-name descname"><span class="pre">pc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id16">
<span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.softmatch">
<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Permalink to this definition"></a></dt>
<dd><p>Soft matching to see if two basis sets match.</p>
<p>Will only match those attributes which <em>are</em> defined for this basis info object (one way checking)</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id17">
<span class="sig-name descname"><span class="pre">sr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id18">
<span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id19">
<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Permalink to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrokenSymmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
<p>Define the required atomic orbital occupation assigned in initialization
of the density matrix, by adding or subtracting electrons from specific
angular momentum channels. It works only with GUESS ATOMIC.</p>
<p>Initialize the broken symmetry section.</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>l_alpha</strong> – Angular momentum quantum number of the orbitals whose occupation is changed</p></li>
<li><p><strong>n_alpha</strong> – Principal quantum number of the orbitals whose occupation is changed.
Default is the first not occupied</p></li>
<li><p><strong>nel_alpha</strong> – Orbital occupation change per angular momentum quantum number. In
unrestricted calculations applied to spin alpha</p></li>
<li><p><strong>l_beta</strong> – Same as L_alpha for beta channel</p></li>
<li><p><strong>n_beta</strong> – Same as N_alpha for beta channel</p></li>
<li><p><strong>nel_beta</strong> – Same as NEL_alpha for beta channel</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_el</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</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">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Permalink to this definition"></a></dt>
<dd><p>Create section from element, oxidation state, and spin.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cell">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="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/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
<p>Defines the simulation cell (lattice).</p>
<p>Initialize the cell section.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>lattice</strong> – pymatgen lattice object</p></li>
<li><p><strong>keywords</strong> – additional keywords</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Coord">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="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/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
<p>Specifies the coordinates of the atoms using a pymatgen structure object.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Pymatgen structure object</p></li>
<li><p><strong>alias</strong> (<em>bool</em>) – whether or not to identify the sites by Element + number so you can do
things like assign unique magnetization do different elements.</p></li>
<li><p><strong>keywords</strong> – additional keywords</p></li>
<li><p><strong>subsections</strong> – additional subsections.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K_INPUT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="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/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
<p>Special instance of ‘Section’ class that is meant to represent the overall cp2k input.
Distinguishes itself from Section by overriding get_string() to not print this section’s
title and by implementing the file i/o.</p>
<p>Initialize Cp2kInput by calling the super.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput._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">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput._from_dict" title="Permalink to this definition"></a></dt>
<dd><p>Initialize from a dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput._from_lines">
<span class="sig-name descname"><span class="pre">_from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput._from_lines" title="Permalink to this definition"></a></dt>
<dd><p>Helper method, reads lines of text to get a Cp2kInput.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_file">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Permalink to this definition"></a></dt>
<dd><p>Initialize from a file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_lines">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Permalink to this definition"></a></dt>
<dd><p>Helper method to read lines of file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_str">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Permalink to this definition"></a></dt>
<dd><p>Initialize from a string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_string">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_string</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">kwds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_string" title="Permalink to this definition"></a></dt>
<dd><p><cite>from_string</cite> is deprecated!
Use from_str instead</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.get_string">
<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_string" title="Permalink to this definition"></a></dt>
<dd><p>Get string representation of the Cp2kInput.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'cp2k.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.7.17/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Permalink to this definition"></a></dt>
<dd><p>Write input to a file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">