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<!-- Local TOC -->
<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_str"><code class="docutils literal notranslate"><span class="pre">AtomicMetadata.get_str()</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.BandStructure"><code class="docutils literal notranslate"><span class="pre">BandStructure</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints"><code class="docutils literal notranslate"><span class="pre">BandStructure.from_kpoints()</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></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="#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_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.get_str"><code class="docutils literal notranslate"><span class="pre">Cp2kInput.get_str()</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.get_str"><code class="docutils literal notranslate"><span class="pre">DataFile.get_str()</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.EDensityCube"><code class="docutils literal notranslate"><span class="pre">EDensityCube</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.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_str"><code class="docutils literal notranslate"><span class="pre">GaussianTypeOrbitalBasisSet.get_str()</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.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_str"><code class="docutils literal notranslate"><span class="pre">GthPotential.get_str()</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.get_str"><code class="docutils literal notranslate"><span class="pre">Keyword.get_str()</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_str"><code class="docutils literal notranslate"><span class="pre">KeywordList.get_str()</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.KpointSet"><code class="docutils literal notranslate"><span class="pre">KpointSet</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.MOCubes"><code class="docutils literal notranslate"><span class="pre">MOCubes</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="#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.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_str"><code class="docutils literal notranslate"><span class="pre">Section.get_str()</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.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_str"><code class="docutils literal notranslate"><span class="pre">SectionList.get_str()</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.VHartreeCube"><code class="docutils literal notranslate"><span class="pre">VHartreeCube</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.XCFunctional"><code class="docutils literal notranslate"><span class="pre">XCFunctional</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.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>
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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="Link 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="Link 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="Link 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2285-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2330-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Link 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_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2338-L2340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
<dd></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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2308-L2328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BandStructure">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">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.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2091-L2166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure" title="Link 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>Specify 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 KpointSet 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.BandStructure.from_kpoints">
<em class="property"><span class="pre">classmethod</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"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2125-L2166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints" title="Link 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>
<p>TODO: kpoints objects are defined in the vasp module instead of a code agnostic module
if this changes in the future as other codes are added, then this will need to change</p>
</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.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2169-L2171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.BandStructure" title="pymatgen.io.cp2k.inputs.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a></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 KpointSet 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>
</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2779-L2787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Link 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><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2783-L2787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Link 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2174-L2282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/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="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link 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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2221-L2282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Link to this definition"></a></dt>
<dd><p>Get summary info from a string.</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2210-L2219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link 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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1694-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Link 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><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.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</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">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</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">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1757-L1823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Link 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1263-L1282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Link 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>Controls the cell/lattice parameters for the simulation.</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1426-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Link 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>Specify 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L656-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Link 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_str() 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_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L692-L697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Link 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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L708-L713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Link 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">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">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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L699-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Link 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.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L678-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_str" title="Link 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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L762-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Link 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">
<li><p><strong>input_filename</strong> (<em>str</em><em>, </em><em>optional</em>) – Defaults to “cp2k.inp”.</p></li>
<li><p><strong>output_dir</strong> (<em>str</em><em>, </em><em>optional</em>) – Defaults to “.”.</p></li>
<li><p><strong>make_dir_if_not_present</strong> (<em>bool</em><em>, </em><em>optional</em>) – Defaults to True.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DOS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</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">6</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1472-L1500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DOS" title="Link 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>Controls printing of the density of states.</p>
<p>Initialize the DOS 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>ndigits</strong> – how many digits of precision to print. As of 2022.1,
this is necessary to not lose information.</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.DataFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DataFile</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2745-L2776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A data file for a CP2K calc.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_file">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2754-L2761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_file" title="Link to this definition"></a></dt>
<dd><p>Load from a file, reserved for child classes.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_str">
<em class="property"><span class="pre">abstract</span><span class="w"> </span><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"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2763-L2767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_str" title="Link 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.DataFile.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2774-L2776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.get_str" title="Link to this definition"></a></dt>
<dd><p>Get string representation.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.objects">
<span class="sig-name descname"><span class="pre">objects</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.objects" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.write_file">
<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2769-L2772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.write_file" title="Link to this definition"></a></dt>
<dd><p>Write to a file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Davidson">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Davidson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_prec_each</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</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">'FULL_SINGLE_INVERSE'</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1122-L1167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Davidson" title="Link 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>Parameters for davidson diagonalization.</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>new_prec_each</strong> (<em>int</em>) – How often to recalculate the preconditioner.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – <p>Preconditioner to use.
“FULL_ALL”: Most effective state selective preconditioner based on diagonalization,</p>
<blockquote>
<div><p>requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap.
This preconditioner is recommended for almost all systems, except very large
systems where make_preconditioner would dominate the total computational cost.</p>
</div></blockquote>
<dl class="simple">
<dt>”FULL_KINETIC”: Cholesky inversion of S and T, fast construction, robust, use for</dt><dd><p>very large systems.</p>
</dd>
<dt>”FULL_SINGLE”: Based on H-eS diagonalization, not as good as FULL_ALL, but</dt><dd><p>somewhat cheaper to apply.</p>
</dd>
<dt>”FULL_SINGLE_INVERSE”: Based on H-eS cholesky inversion, similar to FULL_SINGLE</dt><dd><p>in preconditioning efficiency but cheaper to construct, might be somewhat
less robust. Recommended for large systems.</p>
</dd>
<dt>”FULL_S_INVERSE”: Cholesky inversion of S, not as good as FULL_KINETIC,</dt><dd><p>yet equally expensive.</p>
</dd>
</dl>
<p>”NONE”: skip preconditioning</p>
</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.Dft">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_set_filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('BASIS_MOLOPT',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_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">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</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>, <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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L839-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Dft" title="Link 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>Controls the DFT parameters in CP2K.</p>
<p>Initialize the DFT 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>basis_set_filenames</strong> – Name of the file that contains the basis set
information. Defaults to “BASIS_MOLOPT”.</p></li>
<li><p><strong>potential_filename</strong> – Name of the file that contains the pseudopotential
information. Defaults to “GTH_POTENTIALS”.</p></li>
<li><p><strong>uks</strong> – Whether to run unrestricted Kohn Sham (spin polarized).
Defaults to True.</p></li>
<li><p><strong>wfn_restart_file_name</strong> – Defaults to None.</p></li>
<li><p><strong>keywords</strong> – additional keywords to add.</p></li>
<li><p><strong>subsections</strong> – Any subsections to initialize with. Defaults to None.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DftPlusU">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftPlusU</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_u_ramping_each_scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_minus_j</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">u_ramping</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">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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1376-L1423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DftPlusU" title="Link 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>Controls DFT+U for an atom kind.</p>
<p>Initialize the DftPlusU 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>eps_u_ramping</strong> – (float) SCF convergence threshold at which to start ramping the U value</p></li>
<li><p><strong>init_u_ramping_each_scf</strong> – (bool) Whether or not to do u_ramping each scf cycle</p></li>
<li><p><strong>l</strong> – (int) angular moment of the orbital to apply the +U correction</p></li>
<li><p><strong>u_minus_j</strong> – (float) the effective U parameter, Ueff = U-J</p></li>
<li><p><strong>u_ramping</strong> – (float) stepwise amount to increase during ramping until u_minus_j is reached</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.Diagonalization">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Diagonalization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_adapt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_jacobi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jacobi_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1084-L1119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Diagonalization" title="Link 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>Controls diagonalization settings (if using traditional diagonalization).</p>
<p>Initialize the diagonalization section.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.EDensityCube">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EDensityCube</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1640-L1655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="Link 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>Controls printing of the electron density cube file.</p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.E_Density_Cube">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_Density_Cube</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1658-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.E_Density_Cube" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="pymatgen.io.cp2k.inputs.EDensityCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">EDensityCube</span></code></a></p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.ForceEval">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceEval</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L818-L836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.ForceEval" title="Link 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>Controls the calculation of energy and forces in CP2K.</p>
<p>Initialize the ForceEval section.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianTypeOrbitalBasisSet</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">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>, <em class="sig-param"><span class="n"><span class="pre">nset:</span> <span class="pre">int</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">n:</span> <span class="pre">list[int]</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">lmax:</span> <span class="pre">list[int]</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">lmin:</span> <span class="pre">list[int]</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">nshell:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]]</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">exponents:</span> <span class="pre">list[list[float]]</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">coefficients:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]]</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2343-L2499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
<p>Model definition of a GTO basis set.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info">
<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info" title="Link to this definition"></a></dt>
<dd><p>Cardinality of this basis</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> | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset">
<span class="sig-name descname"><span class="pre">nset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset" title="Link to this definition"></a></dt>
<dd><p>Number of exponent sets</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.GaussianTypeOrbitalBasisSet.n">
<span class="sig-name descname"><span class="pre">n</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n" title="Link to this definition"></a></dt>
<dd><p>Principle quantum number for each set</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax">
<span class="sig-name descname"><span class="pre">lmax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax" title="Link to this definition"></a></dt>
<dd><p>Maximum angular momentum quantum number for each set</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin">
<span class="sig-name descname"><span class="pre">lmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin" title="Link to this definition"></a></dt>
<dd><p>Minimum angular momentum quantum number for each set</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[int] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell">
<span class="sig-name descname"><span class="pre">nshell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell" title="Link to this definition"></a></dt>
<dd><p>Number of shells for angular momentum l for each set</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict[int, int]] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents">
<span class="sig-name descname"><span class="pre">exponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents" title="Link to this definition"></a></dt>
<dd><p>Exponents for each set</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[list[float]] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients">
<span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients" title="Link to this definition"></a></dt>
<dd><p>Contraction coefficients for each set. Dict[exp->l->shell]</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>list[dict[int, dict[int, dict[int, float]]]] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id20">
<span class="sig-name descname"><span class="pre">coefficients</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id21">
<span class="sig-name descname"><span class="pre">exponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2431-L2499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str" title="Link to this definition"></a></dt>
<dd><p>Read from standard CP2K GTO formatted string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword">
<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2387-L2395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword" title="Link to this definition"></a></dt>
<dd><p>Convert basis to keyword object.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2402-L2429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str" title="Link to this definition"></a></dt>
<dd><p>Get standard CP2K GTO formatted string.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id22">
<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><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id23">
<span class="sig-name descname"><span class="pre">lmax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id24">
<span class="sig-name descname"><span class="pre">lmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id25">
<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nexp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp" title="Link to this definition"></a></dt>
<dd><p>Number of exponents.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id26">
<span class="sig-name descname"><span class="pre">nset</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id27">
<span class="sig-name descname"><span class="pre">nshell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Global">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Global</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">project_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'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</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">'ENERGY_FORCE'</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="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L782-L815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Global" title="Link 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>Controls ‘global’ settings for CP2K execution such as RUN_TYPE and PROJECT_NAME.</p>
<p>Initialize the global 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>project_name</strong> – Defaults to “CP2K”.</p></li>
<li><p><strong>run_type</strong> – what type of calculation to run</p></li>
<li><p><strong>keywords</strong> – Additional keywords to add</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GthPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">PotentialInfo</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>, <em class="sig-param"><span class="n"><span class="pre">n_elecs:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</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">r_loc:</span> <span class="pre">float</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">nexp_ppl:</span> <span class="pre">int</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">c_exp_ppl:</span> <span class="pre">Sequence</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">radii:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</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">nprj:</span> <span class="pre">int</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">nprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</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">hprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2563-L2742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
<p>Representation of GTH-type (pseudo)potential.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.info">
<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.info" title="Link to this definition"></a></dt>
<dd><p>Info about this potential</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.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo">PotentialInfo</a></p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.n_elecs">
<span class="sig-name descname"><span class="pre">n_elecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs" title="Link to this definition"></a></dt>
<dd><p>Number of electrons for each quantum number</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[int, int] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.r_loc">
<span class="sig-name descname"><span class="pre">r_loc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc" title="Link to this definition"></a></dt>
<dd><p>Radius of local projectors</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>float | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl">
<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl" title="Link to this definition"></a></dt>
<dd><p>Number of the local pseudopotential 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.GthPotential.c_exp_ppl">
<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl" title="Link to this definition"></a></dt>
<dd><p>Sequence = field(None, description=”Coefficients of the local pseudopotential functions</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Sequence | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.radii">
<span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.radii" title="Link to this definition"></a></dt>
<dd><p>Radius of the nonlocal part for angular momentum quantum number l defined by the Gaussian
function exponents alpha_prj_ppnl</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[int, float] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nprj">
<span class="sig-name descname"><span class="pre">nprj</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj" title="Link to this definition"></a></dt>
<dd><p>Number of projectors</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.GthPotential.nprj_ppnl">
<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl" title="Link to this definition"></a></dt>
<dd><p>Number of the non-local projectors for the angular momentum quantum number</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[int, int] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl">
<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl" title="Link to this definition"></a></dt>
<dd><p>Coefficients of the non-local projector functions. Coeff ij for ang momentum l</p>
<dl class="field-list simple">
<dt class="field-odd">Type<span class="colon">:</span></dt>
<dd class="field-odd"><p>dict[int, dict[int, dict[int, float]]] | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py">
<span class="sig-name descname"><span class="pre">)</span></span></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id28">
<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><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></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.from_section">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2635-L2642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section" title="Link to this definition"></a></dt>
<dd><p>Extract GTH-formatted string from a section and convert it to model.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2677-L2742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str" title="Link to this definition"></a></dt>
<dd><p>Initialize model from a GTH formatted string.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_keyword">
<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2615-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword" title="Link to this definition"></a></dt>
<dd><p>Get keyword object for the potential.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_section">
<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2622-L2633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section" title="Link to this definition"></a></dt>
<dd><p>Convert model to a GTH-formatted section object for input files.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2644-L2675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_str" title="Link to this definition"></a></dt>
<dd><p>Convert model to a GTH-formatted string.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id29">
<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id30">
<span class="sig-name descname"><span class="pre">n_elecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id31">
<span class="sig-name descname"><span class="pre">nexp_ppl</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id32">
<span class="sig-name descname"><span class="pre">nprj</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id33">
<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id34">
<span class="sig-name descname"><span class="pre">r_loc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id35">
<span class="sig-name descname"><span class="pre">radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</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>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span 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">verbose</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">repeats</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><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L62-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>A keyword argument in CP2K. Within CP2K Sections, which activate features
of the CP2K code, the keywords are arguments that control the functionality of that feature.
For example, the section “FORCE_EVAL” activates the evaluation of forces/energies, but within
“FORCE_EVAL” the keyword “METHOD” controls whether or not this will be done with, say,
“Quickstep” (DFT) or “EIP” (empirical interatomic potential).</p>
<p>Initialize a keyword. These Keywords and the value passed to them are sometimes as simple
as KEYWORD VALUE, but can also be more elaborate such as KEYWORD [UNITS] VALUE1 VALUE2,
which is why this class exists: to handle many values and control easy printing to an
input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of this keyword. Must match an acceptable keyword from CP2K</p></li>
<li><p><strong>values</strong> – All non-keyword arguments after ‘name’ are interpreted as the values to set for
this keyword. i.e: KEYWORD ARG1 ARG2 would provide two values to the keyword.</p></li>
<li><p><strong>description</strong> – The description for this keyword. This can make readability of
input files easier for some. Default=None.</p></li>
<li><p><strong>units</strong> – The units for this keyword. If not specified, CP2K default units will be
used. Consult manual for default units. Default=None.</p></li>
<li><p><strong>verbose</strong> – Whether the description should be printed with the string of this keyword</p></li>
<li><p><strong>repeats</strong> – Whether or not this keyword may be repeated. Default=False.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L125-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary representation of the Keyword.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.from_dict">
<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L142-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict" title="Link to this definition"></a></dt>
<dd><p>Initialize from dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.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">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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L154-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_str" title="Link to this definition"></a></dt>
<dd><p>Initialize from a string.</p>
<p>Keywords must be labeled with strings. If the post-processor finds
that the keywords is a number, then None is return (used by
the file reader).</p>
<dl class="field-list simple">
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>Keyword or None</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L138-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.get_str" title="Link to this definition"></a></dt>
<dd><p>String representation of Keyword.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.verbosity">
<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L179-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity" title="Link to this definition"></a></dt>
<dd><p>Change the printing of this keyword’s description.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KeywordList</span></span><span class="sig-paren">(</span><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">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L184-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Some keywords can be repeated, which makes accessing them via the normal dictionary
methods a little unnatural. This class deals with this by defining a collection
of same-named keywords that are accessed by one name.</p>
<p>Initialize a keyword list given a sequence of keywords.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>keywords</strong> – A list of keywords. Must all have the same name (case-insensitive)</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.append">
<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L219-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.append" title="Link to this definition"></a></dt>
<dd><p>Append the keyword list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.extend">
<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</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.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L223-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.extend" title="Link to this definition"></a></dt>
<dd><p>Extend the keyword list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.get_str">
<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indent</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">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L227-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.get_str" title="Link to this definition"></a></dt>
<dd><p>String representation of Keyword.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.verbosity">
<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L231-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity" title="Link to this definition"></a></dt>
<dd><p>Silence all keywords in keyword list.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kind">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kind</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</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>, <em class="sig-param"><span class="n"><span class="pre">magnetization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><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></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_BASIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential" title="pymatgen.io.cp2k.inputs.GthPotential"><span class="pre">GthPotential</span></a><span class="w"> </span><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></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ghost</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><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></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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1285-L1373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kind" title="Link 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>Specify the information for the different atom types being simulated.</p>
<p>Initialize a KIND 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>specie</strong> – Object representing the atom.</p></li>
<li><p><strong>alias</strong> – Alias for the atom, can be used for specifying modifications
to certain atoms but not all, e.g. Mg_1 and Mg_2 to force difference
oxidation states on the two atoms.</p></li>
<li><p><strong>magnetization</strong> – From the CP2K Manual: The magnetization used
in the atomic initial guess. Adds magnetization/2 spin-alpha
electrons and removes magnetization/2 spin-beta electrons.</p></li>
<li><p><strong>basis_set</strong> – Basis set for this atom, accessible from the
basis set file specified</p></li>
<li><p><strong>potential</strong> – Pseudopotential for this atom, accessible from the
potential file</p></li>
<li><p><strong>ghost</strong> – Turn this into ghost atom (disable the potential)</p></li>
<li><p><strong>aux_basis</strong> – Auxiliary basis to use with ADMM</p></li>
<li><p><strong>keywords</strong> – additional keywords</p></li>
<li><p><strong>subsections</strong> – additional subsections</p></li>
<li><p><strong>kwargs</strong> – Additional kwargs to pass to Section()</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KpointSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2045-L2083"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KpointSet" title="Link 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>Specify a kpoint line to be calculated between special points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>npoints</strong> (<em>int</em>) – Number of kpoints along the line.</p></li>
<li><p><strong>kpoints</strong> – A dictionary of {label: kpoint} kpoints defining the path</p></li>
<li><p><strong>units</strong> (<em>str</em>) – <p>Units for the kpoint coordinates.
Options: “B_VECTOR” (reciprocal coordinates)</p>
<blockquote>
<div><p>”CART_ANGSTROM” (units of 2*Pi/Angstrom)
“CART_BOHR” (units of 2*Pi/Bohr).</p>
</div></blockquote>
</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoint_Set">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint_Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2086-L2088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointSet</span></code></a></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>npoints</strong> (<em>int</em>) – Number of kpoints along the line.</p></li>
<li><p><strong>kpoints</strong> – A dictionary of {label: kpoint} kpoints defining the path</p></li>
<li><p><strong>units</strong> (<em>str</em>) – <p>Units for the kpoint coordinates.
Options: “B_VECTOR” (reciprocal coordinates)</p>
<blockquote>
<div><p>”CART_ANGSTROM” (units of 2*Pi/Angstrom)
“CART_BOHR” (units of 2*Pi/Bohr).</p>
</div></blockquote>
</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</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">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</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>, <em class="sig-param"><span class="n"><span class="pre">eps_geo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parallel_group_size</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">scheme</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">'MONKHORST-PACK'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wavefunctions</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">'COMPLEX'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1900-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints" title="Link 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>Description of the k-points to use for the calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpts</strong> (<em>list</em><em>, </em><em>tuple</em>) – a 2D array for the kpoints of the form
[(1,1,1),]. If len(kpts) == 1. Then it is taken as subdivisions
for automatic kpoint scheme. If it has more entries, it is
taken as manual entries for kpoints.</p></li>
<li><p><strong>weights</strong> (<em>list</em><em>, </em><em>tuple</em>) – a weight for each kpoint. Default is to
weigh each by 1</p></li>
<li><p><strong>eps_geo</strong> (<em>float</em>) – tolerance for symmetry. Default=1e-6</p></li>
<li><p><strong>full_grid</strong> (<em>bool</em>) – use full (not reduced) kpoint grid. Default=False.</p></li>
<li><p><strong>parallel_group_size</strong> (<em>int</em>) – from CP2K manual: Number of processors
to be used for a single kpoint. This number must divide the
total number of processes. The number of groups must divide
the total number of kpoints. Value=-1 (smallest possible
number of processes per group, satisfying the constraints).
Value=0 (all processes). Value=n (exactly n processes).
Default=-1.</p></li>
<li><p><strong>scheme</strong> (<em>str</em>) – kpoint generation scheme. Default=’Monkhorst-Pack’</p></li>
<li><p><strong>symmetry</strong> (<em>bool</em>) – Use symmetry to reduce the number of kpoints.
Default=False.</p></li>
<li><p><strong>units</strong> (<em>str</em>) – Units for the kpoint coordinates (reciprocal coordinates
or cartesian). Default=’B_VECTOR’ (reciprocal)</p></li>
<li><p><strong>verbose</strong> (<em>bool</em>) – verbose output for kpoints. Default=False</p></li>
<li><p><strong>wavefunctions</strong> (<em>str</em>) – Whether to use complex or real valued wavefunctions
(if available). Default=’complex’.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints.from_kpoints">
<em class="property"><span class="pre">classmethod</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"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1986-L2042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints" title="Link to this definition"></a></dt>
<dd><p>Initialize the section from a Kpoints object (pymatgen.io.vasp.inputs). CP2K
does not have an automatic gamma-point constructor, so this is generally used
to get the number of divisions from a kpoint static constructor and then
build a Monkhorst-Pack grid, which is sufficient for gamma-recommended systems
so long as the grid is fine enough.</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 class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – A pymatgen kpoints object.</p></li>
<li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Required for automatically performing
symmetry analysis and reducing the kpoint grid.</p></li>
<li><p><strong>reduce</strong> – whether or not to reduce the grid using symmetry. CP2K itself cannot
do this automatically without spglib present at execution time.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.LDOS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</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">alias</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>, <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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1540-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.LDOS" title="Link 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>Controls printing of the LDOS (List-Density of states). i.e. projects onto specific atoms.</p>
<p>Initialize the LDOS 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>index</strong> – Index of the atom to project onto</p></li>
<li><p><strong>alias</strong> – section alias</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.MOCubes">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MOCubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</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">nlumo</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>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1599-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MOCubes" title="Link 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>Controls printing of the molecular orbital eigenvalues.</p>
<p>Initialize the MO_CUBES section.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.MO_Cubes">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MO_Cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</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">nlumo</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>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1635-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MO_Cubes" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.MOCubes" title="pymatgen.io.cp2k.inputs.MOCubes"><code class="xref py py-class docutils literal notranslate"><span class="pre">MOCubes</span></code></a></p>
<p>Initialize the MO_CUBES section.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Mgrid">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mgrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">80</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</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">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1022-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Mgrid" title="Link 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>Controls the multigrid for numerical integration.</p>
<p>Initialize the MGRID 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>cutoff</strong> – Cutoff energy (in Rydbergs for historical reasons) defining how find of
Gaussians will be used</p></li>
<li><p><strong>rel_cutoff</strong> – The relative cutoff energy, which defines how to map the Gaussians onto
the multigrid. If the value is too low then, even if you have a high cutoff
with sharp Gaussians, they will be mapped to the course part of the multigrid</p></li>
<li><p><strong>ngrids</strong> – number of grids to use</p></li>
<li><p><strong>progression_factor</strong> – divisor that decides how to map Gaussians the multigrid after
the highest mapping is decided by rel_cutoff</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.OrbitalTransformation">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minimizer</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">'CG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</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">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</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">'STRICT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</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">'2PNT'</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1170-L1260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation" title="Link 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>Turns on the Orbital Transformation scheme for diagonalizing the Hamiltonian. Often faster
and with guaranteed convergence compared to normal diagonalization, but requires the system
to have a band gap.</p>
<p>NOTE: OT has poor convergence for metallic systems and cannot use SCF mixing or smearing.
Therefore, you should not use it for metals or systems with ‘small’ band gaps. In that
case, use normal diagonalization</p>
<p>Initialize the OT 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>minimizer</strong> – The minimizer to use with the OT method. Default is conjugate gradient
method, which is more robust, but more well-behaved systems should use DIIS, which
can be as much as 50% faster.</p></li>
<li><p><strong>preconditioner</strong> – Preconditioner to use for OT, FULL_ALL tends to be most robust,
but is not always most efficient. For difficult systems, FULL_SINGLE_INVERSE can be
more robust, and is reasonably efficient with large systems. For huge, but well
behaved, systems, where construction of the preconditioner can take a very long
time, FULL_KINETIC can be a good choice.</p></li>
<li><p><strong>algorithm</strong> – What algorithm to use for OT. ‘Strict’: Taylor or diagonalization
based algorithm. IRAC: Orbital Transformation based Iterative Refinement of the
Approximate Congruence transformation (OT/IR).</p></li>
<li><p><strong>rotation</strong> – Introduce additional variables to allow subspace rotations (i.e fractional
occupations)</p></li>
<li><p><strong>occupation_preconditioner</strong> – include the fractional occupation in the preconditioning</p></li>
<li><p><strong>energy_gap</strong> – Guess for the band gap. For FULL_ALL, should be smaller than the
actual band gap, so simply using 0.01 is a robust value. Choosing a larger value
will help if you start with a bad initial guess though. For FULL_SINGLE_INVERSE,
energy_gap is treated as a lower bound. Values lower than 0.05 in this case can
lead to stability issues.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – From the manual: 1D line search algorithm to be used with the OT
minimizer, in increasing order of robustness and cost. MINIMIZER CG combined with
LINESEARCH GOLD should always find an electronic minimum. Whereas the 2PNT
minimizer is almost always OK, 3PNT might be needed for systems in which successive
OT CG steps do not decrease the total energy.</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.PBE">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PBE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameterization</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">'ORIG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1857-L1897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PBE" title="Link 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>Info about the PBE functional.</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>parameterization</strong> (<em>str</em>) – ORIG: original PBE
PBESOL: PBE for solids/surfaces
REVPBE: revised PBE</p></li>
<li><p><strong>scale_c</strong> (<em>float</em>) – scales the correlation part of the functional.</p></li>
<li><p><strong>scale_x</strong> (<em>float</em>) – scales the exchange part of the functional.</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.PDOS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</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>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1503-L1537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PDOS" title="Link 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>Controls printing of projected density of states onto the different atom KINDS
(elemental decomposed DOS).</p>
<p>Initialize the PDOS 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>nlumo</strong> – how many unoccupied orbitals to include (-1==ALL)</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.PotentialFile">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialFile</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2790-L2798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile" title="Link 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 potentials only.</p>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialFile.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2794-L2798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str" title="Link 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.PotentialInfo">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialInfo</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">potential_type</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>, <em class="sig-param"><span class="n"><span class="pre">nlcc</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2502-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Metadata for this potential.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.electrons">
<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons" title="Link to this definition"></a></dt>
<dd><p>Total 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.PotentialInfo.potential_type">
<span class="sig-name descname"><span class="pre">potential_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type" title="Link to this definition"></a></dt>
<dd><p>Potential type (e.g. GTH)</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.PotentialInfo.nlcc">
<span class="sig-name descname"><span class="pre">nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc" title="Link to this definition"></a></dt>
<dd><p>Nonlinear core corrected potential</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.PotentialInfo.xc">
<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc" title="Link 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="id36">
<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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.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"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2530-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str" title="Link to this definition"></a></dt>
<dd><p>Get a CP2K formatted string representation.</p>
</dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id37">
<span class="sig-name descname"><span class="pre">nlcc</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py attribute">
<dt class="sig sig-object py" id="id38">
<span class="sig-name descname"><span class="pre">potential_type</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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
<dd></dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L2519-L2528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch" title="Link to this definition"></a></dt>
<dd><p>Soft matching to see if two potentials 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="id39">
<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/v2025.1.24/src/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.QS">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">method</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">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_pgf_orb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extrapolation</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">'ASPC'</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L905-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.QS" title="Link 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>Controls the quickstep settings (DFT driver).</p>
<p>Initialize the QS 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>method</strong> (<em>"GPW"</em><em> | </em><em>"GAPW"</em>) – What DFT methodology to use. GPW (Gaussian Plane Waves) for
DFT with pseudopotentials or GAPW (Gaussian Augmented Plane Waves) for all
electron calculations.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – The default level of convergence accuracy. NOTE: This is a
global value for all the numerical value of all EPS_* values in QS module.
It is not the same as EPS_SCF, which sets convergence accuracy of the SCF cycle
alone.</p></li>
<li><p><strong>eps_pgf_orb</strong> – Precision for the overlap matrix. Default is to use sqrt(eps_default)</p></li>
<li><p><strong>extrapolation</strong> (<em>"PS"</em><em> | </em><em>"ASPC"</em>) – Method use for extrapolation. If using
gamma-point-only calculation, then one should either PS
or ASPC (ASPC especially for MD runs). See the manual for other options.</p></li>
<li><p><strong>keywords</strong> – Additional keywords to add</p></li>
<li><p><strong>subsections</strong> – Subsections to initialize with.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Scf">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Scf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_scf</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">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_guess</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">'RESTART'</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L966-L1019"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Scf" title="Link 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>Controls the self consistent field loop.</p>
<p>Initialize the Scf 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>max_scf</strong> (<em>int</em>) – Maximum number of SCF loops before terminating. Defaults to 50.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – Convergence criteria for SCF loop. Defaults to 1e-6.</p></li>
<li><p><strong>scf_guess</strong> – <p>Initial guess for SCF loop.
“ATOMIC”: Generate an atomic density using the atomic code
“CORE”: Diagonalize the core Hamiltonian for an initial guess.
“HISTORY_RESTART”: Extrapolated from previous RESTART files.
“MOPAC”: Use same guess as MOPAC for semi-empirical methods or a simple</p>
<blockquote>
<div><p>diagonal density matrix for other methods.</p>
</div></blockquote>
<p>”NONE”: Skip initial guess (only for NON-SCC DFTB).
“RANDOM”: Use random wavefunction coefficients.
“RESTART”: Use the RESTART file as an initial guess (and ATOMIC if not present).
“SPARSE”: Generate a sparse wavefunction using the atomic code (for OT based</p>
<blockquote>
<div><p>methods).</p>
</div></blockquote>
</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.Section">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">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="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</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>, <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">section_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><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">location</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>, <em class="sig-param"><span class="n"><span class="pre">verbose</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">alias</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>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L237-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Basic input representation of input to CP2K. Activates functionality inside of the
CP2K executable.</p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.add">
<span class="sig-name descname"><span class="pre">add</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L377-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.add" title="Link to this definition"></a></dt>
<dd><p>Add another keyword to the current section.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.by_path">
<span class="sig-name descname"><span class="pre">by_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L526-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.by_path" title="Link to this definition"></a></dt>
<dd><p>Access a sub-section using a path. Used by the file parser.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path</strong> (<em>str</em>) – Path to section of form ‘SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST’</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.check">
<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L509-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.check" title="Link to this definition"></a></dt>
<dd><p>Check if section exists within the current using a path. Can be useful for cross-checking
whether or not required dependencies have been satisfied, which CP2K does not enforce.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>path</strong> (<em>str</em>) – Path to section of form ‘SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST’</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get">
<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L383-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get" title="Link to this definition"></a></dt>
<dd><p>Similar to get for dictionaries. This will attempt to retrieve the
section or keyword matching d. Will not raise an error if d does not exist.</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>d</strong> – the key to retrieve, if present</p></li>
<li><p><strong>default</strong> – what to return if d is not found</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_keyword">
<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L409-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_keyword" title="Link to this definition"></a></dt>
<dd><p>Get function, only for subsections.</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>d</strong> – Name of keyword to get</p></li>
<li><p><strong>default</strong> – return if d is not found in keyword list</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_section">
<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L397-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_section" title="Link to this definition"></a></dt>
<dd><p>Get function, only for subsections.</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>d</strong> – Name of section to get</p></li>
<li><p><strong>default</strong> – return if d is not found in subsections</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L541-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_str" title="Link to this definition"></a></dt>
<dd><p>Get string representation of Section.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.inc">
<span class="sig-name descname"><span class="pre">inc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L491-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.inc" title="Link to this definition"></a></dt>
<dd><p>Mongo style dict modification. Include.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.insert">
<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</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.SectionList" title="pymatgen.io.cp2k.inputs.SectionList"><span class="pre">SectionList</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L503-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.insert" title="Link to this definition"></a></dt>
<dd><p>Insert a new section as a subsection of the current one.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.safeset">
<span class="sig-name descname"><span class="pre">safeset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L475-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.safeset" title="Link to this definition"></a></dt>
<dd><p>Alias for update with strict (no insertions). Used by custodian.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.set">
<span class="sig-name descname"><span class="pre">set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L471-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.set" title="Link to this definition"></a></dt>
<dd><p>Alias for update. Used by custodian.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.setitem">
<span class="sig-name descname"><span class="pre">setitem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L356-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.setitem" title="Link to this definition"></a></dt>
<dd><p>Helper function for setting items. Kept separate from the double-underscore function so that
“strict” option can be made possible.</p>
<p>strict will only set values for items that already have a key entry (no insertion).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.silence">
<span class="sig-name descname"><span class="pre">silence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L586-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.silence" title="Link to this definition"></a></dt>
<dd><p>Recursively delete all print sections so that only defaults are printed out.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.unset">
<span class="sig-name descname"><span class="pre">unset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L479-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.unset" title="Link to this definition"></a></dt>
<dd><p>Dict based deletion. Used by custodian.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.update">
<span class="sig-name descname"><span class="pre">update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L421-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.update" title="Link to this definition"></a></dt>
<dd><p>Update the Section according to a dictionary argument. This is most useful
for providing user-override settings to default parameters. As you pass a
dictionary the class variables like “description”, “location”, or “repeats”
are not included. Therefore, it is recommended that this be used to modify
existing Section objects to a user’s needs, but not used for the creation
of new Section child-classes.</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>dct</strong> (<em>dict</em>) – <p>A dictionary containing the update information. Should use nested dictionaries
to specify the full path of the update. If a section or keyword does not exist, it
will be created, but only with the values that are provided in “d”, not using
default values from a Section object.
Example: {</p>
<blockquote>
<div><dl class="simple">
<dt>’SUBSECTION1’: {</dt><dd><p>‘SUBSEC2’: {‘NEW_KEYWORD’: ‘NEW_VAL’},
‘NEW_SUBSEC’: {‘NEW_KWD’: ‘NEW_VAL’}
}</p>
</dd>
</dl>
<p>}</p>
</div></blockquote>
</p></li>
<li><p><strong>strict</strong> (<em>bool</em>) – If true, only update existing sections and keywords. If false, allow
new sections and keywords. Default: False</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.verbosity">
<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L574-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.verbosity" title="Link to this definition"></a></dt>
<dd><p>Change the section verbosity recursively by turning on/off the printing of descriptions.
Turning off descriptions may reduce the appealing documentation of input files, but also
helps de-clutter them.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SectionList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</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.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L595-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
<p>Section list.</p>
<p>Initialize a SectionList object using a sequence of sections.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>sections</strong> – A list of keywords. Must all have the same name (case-insensitive)</p>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.append">
<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L642-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.append" title="Link to this definition"></a></dt>
<dd><p>Append the section list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.extend">
<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L646-L648"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.extend" title="Link to this definition"></a></dt>
<dd><p>Extend the section list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get">
<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L636-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get" title="Link to this definition"></a></dt>
<dd><p>Get for section list. If index is specified, return the section at that index.
Otherwise, return a get on the last section.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get_str">
<span class="sig-name descname"><span class="pre">get_str</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L632-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get_str" title="Link to this definition"></a></dt>
<dd><p>Return string representation of section list.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.verbosity">
<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L650-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity" title="Link to this definition"></a></dt>
<dd><p>Silence all sections in section list.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Smear">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elec_temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</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">'FERMI_DIRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_magnetic_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-100.0</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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1663-L1691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Smear" title="Link 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>Control electron smearing.</p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Subsys">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Subsys</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L890-L902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Subsys" title="Link 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>Controls the definition of the system to be simulated.</p>
<p>Initialize the subsys section.</p>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.VHartreeCube">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VHartreeCube</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1576-L1591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="Link 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>Controls printing of the hartree potential as a cube file.</p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.V_Hartree_Cube">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_Hartree_Cube</span></span><span class="sig-paren">(</span><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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1594-L1596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="pymatgen.io.cp2k.inputs.VHartreeCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">VHartreeCube</span></code></a></p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.XCFunctional">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XCFunctional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><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">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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1826-L1849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="Link 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>Info about which XC functional to use.</p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Xc_Functional">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xc_Functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><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">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/v2025.1.24/src/pymatgen/core/../io/cp2k/inputs.py#L1852-L1854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Xc_Functional" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="pymatgen.io.cp2k.inputs.XCFunctional"><code class="xref py py-class docutils literal notranslate"><span class="pre">XCFunctional</span></code></a></p>
<p>Basic object representing a CP2K Section. Sections activate different parts of the
calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
forces.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> – The name of the section (must match name in CP2K)</p></li>
<li><p><strong>subsections</strong> – A dictionary of subsections that are nested in this section.
Format is {‘NAME’: Section(<em>args, **kwargs). The name you chose for ‘NAME’
to index that subsection does not *have</em> to be the same as the section’s true name,
but we recommend matching them. You can specify a blank dictionary if there are
no subsections, or if you want to insert the subsections later.</p></li>
<li><p><strong>repeats</strong> – Whether or not this section can be repeated. Most sections cannot.
Default=False.</p></li>
<li><p><strong>description</strong> – Description of this section for easier readability</p></li>
<li><p><strong>keywords</strong> – the keywords to be set for this section. Each element should be a
Keyword object. This can be more cumbersome than simply using kwargs for building
a class in a script, but is more convenient for the class instantiations of CP2K
sections (see below).</p></li>
<li><p><strong>section_parameters</strong> – the section parameters for this section. Section parameters
are specialized keywords that modify the behavior of the section overall. Most
sections do not have section parameters, but some do. Unlike normal Keywords,
these are specified as strings and not as Keyword objects.</p></li>
<li><p><strong>location</strong> – the path to the section in the form ‘SECTION/SUBSECTION1/SUBSECTION3’,
example for QS module: ‘FORCE_EVAL/DFT/QS’. This location is used to automatically
determine if a subsection requires a supersection to be activated.</p></li>
<li><p><strong>verbose</strong> – Controls how much is printed to CP2K input files (Also see Keyword).
If True, then a description of the section will be printed with it as a comment
(if description is set). Default=True.</p></li>
<li><p><strong>alias</strong> – An alias for this class to use in place of the name.</p></li>
<li><p><strong>keyword</strong> (<em>kwargs are interpreted as</em>)</p></li>
<li><p><strong>as</strong> (<em>value pairs and added to the keywords array</em>)</p></li>
<li><p><strong>objects</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><em>Keyword</em></a>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.cp2k.outputs">
<span id="pymatgen-io-cp2k-outputs-module"></span><h2>pymatgen.io.cp2k.outputs module<a class="headerlink" href="#module-pymatgen.io.cp2k.outputs" title="Link to this heading"></a></h2>
<p>This module defines the CP2K output parser along with a few other functions
for parsing CP2K-related outputs.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_load</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L35-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Parse output file from CP2K. The CP2K output file is very flexible in the way that
it is returned. This class will automatically parse parameters that should always be present,
but other parsing features may be called depending on the run type.</p>
<p>Initialize the Cp2kOutput 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>filename</strong> – (str) Name of the CP2K output file to parse</p></li>
<li><p><strong>verbose</strong> – (bool) Whether or not to parse with verbosity (will parse lots of data that
may not be useful)</p></li>
<li><p><strong>auto_load</strong> (<em>bool</em>) – Whether or not to automatically load basic info like energies
and structures.</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict">
<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1604-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict" title="Link to this definition"></a></dt>
<dd><p>Return dictionary representation of the output.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure" title="Link to this definition"></a></dt>
<dd><p>Band structure object if it has been parsed.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculation_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type" title="Link to this definition"></a></dt>
<dd><p>The calculation type (what io.vasp.outputs calls run_type).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.charge">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge" title="Link to this definition"></a></dt>
<dd><p>Charge from the input file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos" title="Link to this definition"></a></dt>
<dd><p>Complete dos object if it has been parsed.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.completed">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed" title="Link to this definition"></a></dt>
<dd><p>Did the calculation complete.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.convergence">
<span class="sig-name descname"><span class="pre">convergence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L398-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence" title="Link to this definition"></a></dt>
<dd><p>Check whether or not the SCF and geometry optimization cycles converged.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cp2k_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version" title="Link to this definition"></a></dt>
<dd><p>The CP2K version used in the calculation.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard" title="Link to this definition"></a></dt>
<dd><p>True if hubbard +U correction was used.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal" title="Link to this definition"></a></dt>
<dd><p>Was a band gap found? i.e. is it a metal.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule" title="Link to this definition"></a></dt>
<dd><p>True if the CP2K output was generated for a molecule (i.e.
no periodicity in the cell).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity" title="Link to this definition"></a></dt>
<dd><p>The spin multiplicity from input file.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_warnings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings" title="Link to this definition"></a></dt>
<dd><p>How many warnings showed up during the run.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info">
<span class="sig-name descname"><span class="pre">parse_atomic_kind_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L731-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info" title="Link to this definition"></a></dt>
<dd><p>Parse info on what atomic kinds are present and what basis/pseudopotential is describing
each of them.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure">
<span class="sig-name descname"><span class="pre">parse_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1264-L1348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure" title="Link to this definition"></a></dt>
<dd><p>Parse a CP2K bandstructure file.</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>bandstructure_filename</strong> – Filename containing bandstructure info. If</p></li>
<li><p><strong>provided</strong> (<em>not</em>)</p></li>
<li><p><strong>by</strong> (<em>then the pmg name</em><em> of </em><em>"BAND.bs" will be assumed</em>)</p></li>
<li><p><strong>parser.</strong> (<em>the filename</em>)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params">
<span class="sig-name descname"><span class="pre">parse_cell_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L697-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params" title="Link to this definition"></a></dt>
<dd><p>Parse the lattice parameters (initial) from the output file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor">
<span class="sig-name descname"><span class="pre">parse_chi_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chi_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1408-L1452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor" title="Link to this definition"></a></dt>
<dd><p>Parse the magnetic susceptibility tensor.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params">
<span class="sig-name descname"><span class="pre">parse_cp2k_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params" title="Link to this definition"></a></dt>
<dd><p>Parse the CP2K general parameters from CP2K output file into a dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params">
<span class="sig-name descname"><span class="pre">parse_dft_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L579-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params" title="Link to this definition"></a></dt>
<dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos">
<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1178-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos" title="Link to this definition"></a></dt>
<dd><p>Parse the dos files produced by CP2K calculation. CP2K produces different files based
on the input file rather than assimilating them all into one file.</p>
<p>One file type is the overall DOS file, which is used for k-point calculations. For
non-kpoint calculation, the overall DOS is generally not calculated, but the
element-projected pDOS is. Separate files are created for each spin channel and each
atom kind. If requested, CP2K can also do site/local projected dos (ldos). Each site
requested will have a separate file for each spin channel (if spin polarized calculation
is performed).</p>
<p>If possible, this function will assimilate the ldos files into a CompleteDos object.
Either provide a list of PDOS file paths, or use glob to find the .pdos_ALPHA extension
in the calculation directory.</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>dos_file</strong> (<em>str</em>) – Name of the dos file, otherwise will be inferred</p></li>
<li><p><strong>pdos_files</strong> (<em>list</em>) – list of pdos file paths, otherwise they will be inferred</p></li>
<li><p><strong>ldos_files</strong> (<em>list</em>) – list of ldos file paths, otherwise they will be inferred</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies">
<span class="sig-name descname"><span class="pre">parse_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L436-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies" title="Link to this definition"></a></dt>
<dd><p>Get the total energy from a CP2K calculation. Presently, the energy reported in the
trajectory (pos.xyz) file takes precedence over the energy reported in the main output
file. This is because the trajectory file keeps track of energies in between restarts,
while the main output file may or may not depending on whether a particular machine
overwrites or appends it.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files">
<span class="sig-name descname"><span class="pre">parse_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L212-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files" title="Link to this definition"></a></dt>
<dd><p>Identify files present in the directory with the CP2K output file. Looks for trajectories,
dos, and cubes.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces">
<span class="sig-name descname"><span class="pre">parse_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L466-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces" title="Link to this definition"></a></dt>
<dd><p>Get the forces from the forces file, or from the main output file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params">
<span class="sig-name descname"><span class="pre">parse_global_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L571-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params" title="Link to this definition"></a></dt>
<dd><p>Parse the GLOBAL section parameters from CP2K output file into a dictionary.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor">
<span class="sig-name descname"><span class="pre">parse_gtensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gtensor_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1371-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor" title="Link to this definition"></a></dt>
<dd><p>Parse a file containing g tensor.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld">
<span class="sig-name descname"><span class="pre">parse_hirshfeld</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L951-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld" title="Link to this definition"></a></dt>
<dd><p>Parse the Hirshfeld population analysis for each step.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo">
<span class="sig-name descname"><span class="pre">parse_homo_lumo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1154-L1176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo" title="Link to this definition"></a></dt>
<dd><p>Find the HOMO - LUMO gap in [eV]. Returns the last value. For gaps/eigenvalues decomposed
by spin up/spin down channel and over many ionic steps, see parse_mo_eigenvalues().</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine">
<span class="sig-name descname"><span class="pre">parse_hyperfine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hyperfine_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1350-L1369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine" title="Link to this definition"></a></dt>
<dd><p>Parse a file containing hyperfine coupling tensors for each atomic site.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure">
<span class="sig-name descname"><span class="pre">parse_initial_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L319-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure" title="Link to this definition"></a></dt>
<dd><p>Parse the initial structure from the main CP2K output file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input">
<span class="sig-name descname"><span class="pre">parse_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L560-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input" title="Link to this definition"></a></dt>
<dd><p>Load in the input set from the input file (if it can be found).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps">
<span class="sig-name descname"><span class="pre">parse_ionic_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L516-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps" title="Link to this definition"></a></dt>
<dd><p>Parse the ionic step info. If already parsed, this will just assimilate.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues">
<span class="sig-name descname"><span class="pre">parse_mo_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1002-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues" title="Link to this definition"></a></dt>
<dd><p>Parse the MO eigenvalues from the CP2K output file. Will get the eigenvalues (and band gap)
at each ionic step (if more than one exist).</p>
<p>Everything is decomposed by spin channel. If calculation was performed without spin
polarization, then only Spin.up will be present, which represents the average of up and
down.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken">
<span class="sig-name descname"><span class="pre">parse_mulliken</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L937-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken" title="Link to this definition"></a></dt>
<dd><p>Parse the mulliken population analysis info for each step.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift">
<span class="sig-name descname"><span class="pre">parse_nmr_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1454-L1456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift" title="Link to this definition"></a></dt>
<dd><p>Parse NMR calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps">
<span class="sig-name descname"><span class="pre">parse_opt_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L885-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps" title="Link to this definition"></a></dt>
<dd><p>Parse the geometry optimization information.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition">
<span class="sig-name descname"><span class="pre">parse_overlap_condition</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L671-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition" title="Link to this definition"></a></dt>
<dd><p>Retrieve the overlap condition number.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params">
<span class="sig-name descname"><span class="pre">parse_plus_u_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L550-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params" title="Link to this definition"></a></dt>
<dd><p>Parse the DFT+U params.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params">
<span class="sig-name descname"><span class="pre">parse_qs_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L653-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params" title="Link to this definition"></a></dt>
<dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman">
<span class="sig-name descname"><span class="pre">parse_raman</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1462-L1464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman" title="Link to this definition"></a></dt>
<dd><p>Parse raman calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt">
<span class="sig-name descname"><span class="pre">parse_scf_opt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L832-L861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt" title="Link to this definition"></a></dt>
<dd><p>Parse the SCF cycles (not usually important).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params">
<span class="sig-name descname"><span class="pre">parse_scf_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L681-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params" title="Link to this definition"></a></dt>
<dd><p>Retrieve the most import SCF parameters: the max number of scf cycles (max_scf),
the convergence cutoff for scf (eps_scf),.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses">
<span class="sig-name descname"><span class="pre">parse_stresses</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L486-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses" title="Link to this definition"></a></dt>
<dd><p>Get the stresses from stress file, or from the main output file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures">
<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L261-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures" title="Link to this definition"></a></dt>
<dd><p>Parse the structures from a CP2K calculation. Static calculations simply use the initial
structure. For calculations with ionic motion, the function will look for the appropriate
trajectory and lattice files based on naming convention. If no file is given, and no file
is found, it is assumed that the lattice/structure remained constant, and the initial
lattice/structure is used. CP2K does not output the trajectory in the main output file by
default, so non static calculations have to reference the trajectory file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt">
<span class="sig-name descname"><span class="pre">parse_tddfpt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1458-L1460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt" title="Link to this definition"></a></dt>
<dd><p>Parse TDDFPT calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing">
<span class="sig-name descname"><span class="pre">parse_timing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L863-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing" title="Link to this definition"></a></dt>
<dd><p>Parse the timing info (how long did the run take).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers">
<span class="sig-name descname"><span class="pre">parse_total_numbers</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L809-L830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers" title="Link to this definition"></a></dt>
<dd><p>Parse total numbers (not usually important).</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.project_name">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name" title="Link to this definition"></a></dt>
<dd><p>What project name was used for this calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully">
<span class="sig-name descname"><span class="pre">ran_successfully</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L375-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully" title="Link to this definition"></a></dt>
<dd><p>Sanity checks that the program ran successfully. Looks at the bottom of the CP2K output
file for the “PROGRAM ENDED” line, which is printed when successfully ran. Also grabs
the number of warnings issued.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern">
<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=<class</span> <span class="pre">'str'></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1481-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern" title="Link to this definition"></a></dt>
<dd><p>Originally from pymatgen.io.vasp.outputs.Outcar.</p>
<p>General pattern reading. Uses monty’s regrep method. Takes the same
arguments.</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>patterns</strong> (<em>dict</em>) – A dict of patterns, e.g.
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”}.</p></li>
<li><p><strong>reverse</strong> (<em>bool</em>) – Read files in reverse. Defaults to false. Useful for
large files, esp OUTCARs, especially when used with
terminate_on_match.</p></li>
<li><p><strong>terminate_on_match</strong> (<em>bool</em>) – Whether to terminate when there is at
least one match in each key in pattern.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
</ul>
</dd>
</dl>
<dl class="simple">
<dt>Renders accessible:</dt><dd><p>Any attribute in patterns. For example,
{“energy”: r”energy\(sigma->0\)\s+=\s+([\d\-.]+)”} will set the
value of self.data[“energy”] = [[-1234], [-3453], …], to the
results from regex and postprocess. Note that the returned values
are lists of lists, because you can grep multiple items on one line.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern">
<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=<class</span> <span class="pre">'str'></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1515-L1602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern" title="Link to this definition"></a></dt>
<dd><p>This function originated in pymatgen.io.vasp.outputs.Outcar.</p>
<p>Parse table-like data. A table composes of three parts: header,
main body, footer. All the data matches “row pattern” in the main body
will be returned.</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>header_pattern</strong> (<em>str</em>) – The regular expression pattern matches the
table header. This pattern should match all the text
immediately before the main body of the table. For multiple
sections table match the text until the section of
interest. MULTILINE and DOTALL options are enforced, as a
result, the “.” meta-character will also match “n” in this
section.</p></li>
<li><p><strong>row_pattern</strong> (<em>str</em>) – The regular expression matches a single line in
the table. Capture interested field using regular expression
groups.</p></li>
<li><p><strong>footer_pattern</strong> (<em>str</em>) – The regular expression matches the end of the
table. E.g. a long dash line.</p></li>
<li><p><strong>postprocess</strong> (<em>callable</em>) – A post processing function to convert all
matches. Defaults to str, i.e., no change.</p></li>
<li><p><strong>attribute_name</strong> (<em>str</em>) – Name of this table. If present the parsed data
will be attached to “data. e.g. self.data[“efg”] = […]</p></li>
<li><p><strong>last_one_only</strong> (<em>bool</em>) – All the tables will be parsed, if this option
is set to True, only the last table will be returned. The
enclosing list will be removed. i.e. Only a single table will
be returned. Default to be True.</p></li>
<li><p><strong>strip</strong> (<em>list</em>) – Whether or not to strip contents out of the file before
reading for a table pattern. This is mainly used by parse_scf_opt(),
to strip HFX info out of the SCF loop start or DFT+U warnings out
of the SCF loop iterations.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>List of tables. 1) A table is a list of rows. 2) A row if either a list of
attribute values in case the the capturing group is defined without name in
row_pattern, or a dict in case that named capturing groups are defined by
row_pattern.</p>
</dd>
</dl>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.run_type">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type" title="Link to this definition"></a></dt>
<dd><p>What type of run (Energy, MD, etc.) was performed.</p>
</dd></dl>
<dl class="py property">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized">
<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized" title="Link to this definition"></a></dt>
<dd><p>Was the calculation spin polarized.</p>
</dd></dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_dos">
<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1657-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_dos" title="Link to this definition"></a></dt>
<dd><p>Parse a dos file. This format is different from the pdos files.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_energy_file">
<span class="sig-name descname"><span class="pre">parse_energy_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1638-L1653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_energy_file" title="Link to this definition"></a></dt>
<dd><p>Parse energy file for calculations with multiple ionic steps.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_pdos">
<span class="sig-name descname"><span class="pre">parse_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_channel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/outputs.py#L1676-L1783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_pdos" title="Link to this definition"></a></dt>
<dd><p>Parse a single DOS file created by CP2K. Must contain one PDOS snapshot. i.e. you cannot
use this cannot deal with multiple concatenated dos files.</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>dos_file</strong> (<em>list</em>) – list of pdos_ALPHA file paths</p></li>
<li><p><strong>spin_channel</strong> (<em>int</em>) – Which spin channel the file corresponds to. By default, CP2K will
write the file with ALPHA or BETA in the filename (for spin up or down), but
you can specify this here, in case you have a manual file name.
spin_channel == 1 –> spin up, spin_channel == -1 –> spin down.</p></li>
<li><p><strong>total</strong> (<em>bool</em>) – Whether to grab the total occupations, or the orbital decomposed ones.</p></li>
<li><p><strong>sigma</strong> (<em>float</em>) – width for gaussian smearing, if desired</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><blockquote>
<div><ol class="arabic simple">
<li><p>orbital decomposed DOS dict:
i.e. pdoss = {specie: {orbital.s: {Spin.up: … }, orbital.px: {Spin.up: … } …}}</p></li>
<li><p>energy levels of this dos file</p></li>
<li><p>fermi energy (in eV).</p></li>
</ol>
</div></blockquote>
<p>DOS object is not created here</p>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>Everything necessary to create a dos object, in dict format</p>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.cp2k.sets">
<span id="pymatgen-io-cp2k-sets-module"></span><h2>pymatgen.io.cp2k.sets module<a class="headerlink" href="#module-pymatgen.io.cp2k.sets" title="Link to this heading"></a></h2>
<p>This module defines input sets for CP2K and is a work in progress. The structure/philosophy
of this module is based on the Vasp input sets in Pymatgen. These sets are meant to contain
tested parameters that will result in successful, reproducible, consistent calculations without
need for intervention 99% of the time. 99% of the time, you only need to provide a pymatgen
structure object and let the defaults take over from there.</p>
<p>The sets are intended to be very general, e.g. a set for geometry relaxation, and so most of the
time, if you have specific needs, you can simply specify them via the keyword argument
override_default_params (see Section.update() method). If you have the need to create a new input
set (say for a standardized high throughput calculation) then you can create a new child of the
Cp2kInputSet class.</p>
<dl class="simple">
<dt>In order to implement a new Set within the current code structure, follow this 3 step flow:</dt><dd><ol class="arabic simple">
<li><p>Inherit from Cp2kInputSet or one of its children and call the super() constructor</p></li>
<li><p>Create the new sections and insert them into self and its subsections as needed</p></li>
<li><p>Call self.update(override_default_params) in order to allow user settings.</p></li>
</ol>
</dd>
</dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.CellOptSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1437-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.CellOptSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for cell optimization relaxation.</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 or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kValidationError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1469-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError" title="Link to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>CP2K validation exception. Not exhausted. May raise validation
errors for features which actually do work if using a newer version
of CP2K.</p>
<dl class="py attribute">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION">
<span class="sig-name descname"><span class="pre">CP2K_VERSION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'v2022.1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/io/cp2k/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION" title="Link to this definition"></a></dt>
<dd></dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftSet</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">project_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'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</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">element_defaults</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span 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_functionals</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">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>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</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">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qs_method</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">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-12</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf</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">minimizer</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">'DIIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</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">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</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">'IRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</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">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</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">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</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">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override_default_params</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">wfn_restart_file_name</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>, <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 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">smearing</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L82-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="pymatgen.io.cp2k.inputs.Cp2kInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cp2kInput</span></code></a></p>
<p>Base for an input set using the Quickstep module (i.e. a DFT calculation). The DFT section is
pretty vast in CP2K, so this set hopes to make the DFT setup fairly simple. The provided
parameters are pretty conservative, and so they should not need to be changed very often.</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 or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_epr">
<span class="sig-name descname"><span class="pre">activate_epr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1154-L1159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr" title="Link to this definition"></a></dt>
<dd><p>Calculate g-tensor. Requires localize. Suggested with GAPW.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization">
<span class="sig-name descname"><span class="pre">activate_fast_minimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1245-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization" title="Link to this definition"></a></dt>
<dd><p>Modify the set to use fast SCF minimization.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hybrid">
<span class="sig-name descname"><span class="pre">activate_hybrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hybrid_functional</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">'PBE0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hf_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_x_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_c_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_memory</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">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</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>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_coulomb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_gaussian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_longrange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</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><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_method</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">'BASIS_PROJECTION'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_purification_method</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">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_exch_correction_func</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">'DEFAULT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_on_initial_p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_p_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L760-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid" title="Link to this definition"></a></dt>
<dd><p>Basic set for activating hybrid DFT calculation using Auxiliary Density Matrix Method.</p>
<p>Note 1: When running ADMM with CP2K, memory is very important. If the memory requirements
exceed what is available (see max_memory), then CP2K will have to calculate the 4-electron
integrals for HFX during each step of the SCF cycle. ADMM provides a huge speed up by
making the memory requirements <em>feasible</em> to fit into RAM, which means you only need to
calculate the integrals once each SCF cycle. But, this only works if it fits into memory.
When setting up ADMM calculations, we recommend doing whatever is possible to fit all the
4EI into memory.</p>
<p>Note 2: This set is designed for reliable high-throughput calculations, NOT for extreme
accuracy. Please review the in-line comments in this method if you want more control.</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>hybrid_functional</strong> (<em>str</em>) – Type of hybrid functional. This set supports HSE (screened)
and PBE0 (truncated). Default is PBE0, which converges easier in the GPW basis
used by CP2K.</p></li>
<li><p><strong>hf_fraction</strong> (<em>float</em>) – fraction of exact HF exchange energy to mix. Default: 0.25</p></li>
<li><p><strong>gga_x_fraction</strong> (<em>float</em>) – fraction of gga exchange energy to retain. Default: 0.75</p></li>
<li><p><strong>gga_c_fraction</strong> (<em>float</em>) – fraction of gga correlation energy to retain. Default: 1.0</p></li>
<li><p><strong>max_memory</strong> (<em>int</em>) – Maximum memory available to each MPI process (in Mb) in the
calculation. Most modern computing nodes will have ~2Gb per core, or 2048 Mb,
but check for your specific system. This value should be as large as possible
while still leaving some memory for the other parts of CP2K. Important: If
this value is set larger than the memory limits, CP2K will likely seg-fault.
Default: 2000</p></li>
<li><p><strong>cutoff_radius</strong> (<em>float</em>) – for truncated hybrid functional (i.e. PBE0), this is the cutoff
radius. The default is selected as that which generally gives convergence, but
maybe too low (if you want very high accuracy) or too high (if you want a quick
screening). Default: 8 angstroms</p></li>
<li><p><strong>potential_type</strong> (<em>str</em>) – what interaction potential to use for HFX. Available in CP2K are
COULOMB, GAUSSIAN, IDENTITY, LOGRANGE, MIX_CL, MIX_CL_TRUNC, MIX_LG, SHORTRANGE,
and TRUNCATED. Default is None, and it will be set automatically depending on the
named hybrid_functional that you use, but setting it to one of the acceptable
values will constitute a user-override.</p></li>
<li><p><strong>omega</strong> (<em>float</em>) – For HSE, this specifies the screening parameter. HSE06 sets this as
0.2, which is the default.</p></li>
<li><p><strong>scale_coulomb</strong> – Scale for the coulomb operator if using a range separated functional</p></li>
<li><p><strong>scale_gaussian</strong> – Scale for the gaussian operator (if applicable)</p></li>
<li><p><strong>scale_longrange</strong> – Scale for the coulomb operator if using a range separated functional</p></li>
<li><p><strong>admm</strong> – Whether or not to use the auxiliary density matrix method for the exact
HF exchange contribution. Highly recommended. Speed ups between 10x and 1000x are
possible when compared to non ADMM hybrid calculations.</p></li>
<li><p><strong>admm_method</strong> – Method for constructing the auxiliary basis</p></li>
<li><p><strong>admm_purification_method</strong> – Method for purifying the auxiliary density matrix so as to
preserve properties, such as idempotency. May lead to shifts in the
eigenvalues.</p></li>
<li><p><strong>admm_exch_correction_func</strong> – Which functional to use to calculate the exchange correction
E_x(primary) - E_x(aux)</p></li>
<li><p><strong>eps_schwarz</strong> – Screening threshold for HFX, in Ha. Contributions smaller than
this will be screened. The smaller the value, the more accurate, but also the more
costly. Default value is 1e-7. 1e-6 works in a large number of cases, but is
quite aggressive, which can lead to convergence issues.</p></li>
<li><p><strong>eps_schwarz_forces</strong> – Same as for eps_schwarz, but for screening contributions to
forces. Convergence is not as sensitive with respect to eps_schwarz forces as
compared to eps_schwarz, and so 1e-6 should be good default.</p></li>
<li><p><strong>screen_on_initial_p</strong> – If an initial density matrix is provided, in the form of a
CP2K wfn restart file, then this initial density will be used for screening. This
is generally very computationally efficient, but, as with eps_schwarz, can lead to
instabilities if the initial density matrix is poor.</p></li>
<li><p><strong>screen_p_forces</strong> – Same as screen_on_initial_p, but for screening of forces.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hyperfine">
<span class="sig-name descname"><span class="pre">activate_hyperfine</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1182-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine" title="Link to this definition"></a></dt>
<dd><p>Print the hyperfine coupling constants.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_localize">
<span class="sig-name descname"><span class="pre">activate_localize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'OCCUPIED'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">restart</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1186-L1210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize" title="Link to this definition"></a></dt>
<dd><p>Activate calculation of the maximally localized wannier functions.</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>states</strong> – Which states to calculate. occupied, unoccupied, mixed states, or all states. At
present, unoccupied orbitals are only implemented for GPW.</p></li>
<li><p><strong>preconditioner</strong> – Preconditioner to use for optimize</p></li>
<li><p><strong>restart</strong> – Initialize from the localization restart file</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_motion">
<span class="sig-name descname"><span class="pre">activate_motion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.00045</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_iter</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">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</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">'BFGS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trust_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_search</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">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble</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">'NVE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermostat</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">'NOSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc_rep</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1022-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion" title="Link to this definition"></a></dt>
<dd><p>Turns on the motion section for GEO_OPT, CELL_OPT, etc. calculations.
Will turn on the printing subsections and also bind any constraints
to their respective atoms.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nmr">
<span class="sig-name descname"><span class="pre">activate_nmr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1161-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr" title="Link to this definition"></a></dt>
<dd><p>Calculate nmr shifts. Requires localize. Suggested with GAPW.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic">
<span class="sig-name descname"><span class="pre">activate_nonperiodic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solver</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ANALYTIC'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1276-L1285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic" title="Link to this definition"></a></dt>
<dd><p>Activates a calculation with non-periodic calculations by turning of PBC and
changing the poisson solver. Still requires a CELL to put the atoms.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_polar">
<span class="sig-name descname"><span class="pre">activate_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1174-L1180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar" title="Link to this definition"></a></dt>
<dd><p>Calculate polarizations (including raman).</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization">
<span class="sig-name descname"><span class="pre">activate_robust_minimization</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1256-L1264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization" title="Link to this definition"></a></dt>
<dd><p>Modify the set to use more robust SCF minimization technique.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_spinspin">
<span class="sig-name descname"><span class="pre">activate_spinspin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1168-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin" title="Link to this definition"></a></dt>
<dd><p>Calculate spin-spin coupling tensor. Requires localize.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_tddfpt">
<span class="sig-name descname"><span class="pre">activate_tddfpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1148-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt" title="Link to this definition"></a></dt>
<dd><p>Activate TDDFPT for calculating excited states. Only works with GPW. Supports hfx.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential">
<span class="sig-name descname"><span class="pre">activate_vdw_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dispersion_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1212-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential" title="Link to this definition"></a></dt>
<dd><p>Activate van der Waals dispersion corrections.</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>dispersion_functional</strong> – Type of dispersion functional.
Options: pair_potential or non_local</p></li>
<li><p><strong>potential_type</strong> – What type of potential to use, given a dispersion functional type
Options: DFTD2, DFTD3, DFTD3(BJ), DRSLL, LMKLL, RVV10</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization">
<span class="sig-name descname"><span class="pre">activate_very_strict_minimization</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1266-L1274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization" title="Link to this definition"></a></dt>
<dd><p>Method to modify the set to use very strict SCF minimization scheme.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.create_subsys">
<span class="sig-name descname"><span class="pre">create_subsys</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1287-L1361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys" title="Link to this definition"></a></dt>
<dd><p>Create the structure for the input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis_and_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cp2k_data_dir</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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L369-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential" title="Link to this definition"></a></dt>
<dd><p>Get a dictionary of basis and potential info for constructing the input file.</p>
<p>data in basis_and_potential argument can be specified in several ways:</p>
<blockquote>
<div><p>Strategy 1: Element-specific info (takes precedence)</p>
<blockquote>
<div><ol class="arabic">
<li><p>Provide a basis and potential object:</p>
<blockquote>
<div><p>el: {‘basis’: obj, ‘potential’: obj}</p>
</div></blockquote>
</li>
<li><p>Provide a hash of the object that matches the keys in the pmg configured CP2K data files.</p>
<blockquote>
<div><p>el: {‘basis’: hash, ‘potential’: hash}</p>
</div></blockquote>
</li>
</ol>
<p>3. Provide the name of the basis and potential AND the basis_filenames and potential_filename
keywords specifying where to find these objects</p>
<blockquote>
<div><dl class="simple">
<dt>el: {</dt><dd><p>‘basis’: name, ‘potential’: name, ‘basis_filenames’: [filenames],
‘potential_filename’: filename</p>
</dd>
</dl>
<p>}</p>
</div></blockquote>
</div></blockquote>
<p>Strategy 2: global descriptors</p>
<blockquote>
<div><p>In this case, any elements not present in the argument will be dealt with by searching the pmg
configured CP2K data files to find a objects matching your requirements.</p>
<blockquote>
<div><ul class="simple">
<li><dl class="simple">
<dt>functional: Find potential and basis that have been optimized for a specific functional like PBE.</dt><dd><p>Can be None if you do not require them to match.</p>
</dd>
</dl>
</li>
<li><p>basis_type: type of basis to search for (e.g. DZVP-MOLOPT).</p></li>
<li><dl class="simple">
<dt>aux_basis_type: type of basis to search for (e.g. pFIT). Some elements do not have all aux types</dt><dd><p>available. Use aux_basis_type that is universal to avoid issues, or avoid using this strategy.</p>
</dd>
</dl>
</li>
<li><p>potential_type: “Pseudopotential” or “All Electron”</p></li>
</ul>
</div></blockquote>
<p><strong>*BE WARNED*</strong> CP2K data objects can have the same name, this will sort those and choose the first one
that matches.</p>
</div></blockquote>
</div></blockquote>
<p>Will raise an error if no basis/potential info can be found according to the input.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_cutoff_from_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L597-L615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis" title="Link to this definition"></a></dt>
<dd><p>Given a basis and a relative cutoff. Determine the ideal cutoff variable.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_xc_functionals">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_xc_functionals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc_functionals</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">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> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L617-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals" title="Link to this definition"></a></dt>
<dd><p>Get XC functionals. If simplified names are provided in kwargs, they
will be expanded into their corresponding X and C names.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters">
<span class="sig-name descname"><span class="pre">modify_dft_print_iters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_last</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'no'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'numeric'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symbolic'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'no'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1363-L1406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters" title="Link to this definition"></a></dt>
<dd><p>Modify all DFT print iterations at once. Common use is to set iters to the max
number of iterations + 1 and then set add_last to numeric. This would have the
effect of printing only the first and last iteration, which might be useful for
speeding up/saving space on GEO_OPT or MD runs where you don’t need the intermediate
values.</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>iters</strong> (<em>int</em>) – print each “iters” iterations.</p></li>
<li><p><strong>add_last</strong> (<em>str</em>) – Whether to explicitly include the last iteration, and how to mark it.
numeric: mark last iteration with the iteration number
symbolic: mark last iteration with the letter “l”
no: do not explicitly include the last iteration</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_bandstructure">
<span class="sig-name descname"><span class="pre">print_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L728-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure" title="Link to this definition"></a></dt>
<dd><p>Attaches a non-scf band structure calc the end of an SCF loop.</p>
<p>This requires a kpoint calculation, which is not always default in CP2K.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>kpoints_line_density</strong> – number of kpoints along each branch in line-mode calc.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_dos">
<span class="sig-name descname"><span class="pre">print_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L662-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_dos" title="Link to this definition"></a></dt>
<dd><p>Activate printing of the overall DOS file.</p>
<p>Note: As of 2022.1, ndigits needs to be set to a sufficient value to ensure data is not lost.
Note: As of 2022.1, can only be used with a k-point calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_e_density">
<span class="sig-name descname"><span class="pre">print_e_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L723-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density" title="Link to this definition"></a></dt>
<dd><p>Controls the printing of cube files with electronic density and, for UKS, the spin density.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_forces">
<span class="sig-name descname"><span class="pre">print_forces</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L656-L660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_forces" title="Link to this definition"></a></dt>
<dd><p>Print out the forces and stress during calculation.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_hirshfeld">
<span class="sig-name descname"><span class="pre">print_hirshfeld</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L746-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld" title="Link to this definition"></a></dt>
<dd><p>Activate or deactivate printing of Hirshfeld charges.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_ldos">
<span class="sig-name descname"><span class="pre">print_ldos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L684-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos" title="Link to this definition"></a></dt>
<dd><p>Activate the printing of LDOS files, printing one for each atom kind by default.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>nlumo</strong> (<em>int</em>) – Number of virtual orbitals to be added to the MO set (-1=all).
CAUTION: Setting this value to be higher than the number of states present may
cause a Cholesky error.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo">
<span class="sig-name descname"><span class="pre">print_mo</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">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L710-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo" title="Link to this definition"></a></dt>
<dd><p>Print molecular orbitals when running non-OT diagonalization.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo_cubes">
<span class="sig-name descname"><span class="pre">print_mo_cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</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">nhomo</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L698-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes" title="Link to this definition"></a></dt>
<dd><p>Activate printing of molecular orbitals.</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>write_cube</strong> (<em>bool</em>) – whether to write cube file for the MOs instead of out file</p></li>
<li><p><strong>nlumo</strong> (<em>int</em>) – Controls the number of lumos printed and dumped as a cube (-1=all)</p></li>
<li><p><strong>nhomo</strong> (<em>int</em>) – Controls the number of homos printed and dumped as a cube (-1=all)</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mulliken">
<span class="sig-name descname"><span class="pre">print_mulliken</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L751-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken" title="Link to this definition"></a></dt>
<dd><p>Activate or deactivate printing of Mulliken charges.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_pdos">
<span class="sig-name descname"><span class="pre">print_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L672-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos" title="Link to this definition"></a></dt>
<dd><p>Activate creation of the PDOS file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>nlumo</strong> (<em>int</em>) – Number of virtual orbitals to be added to the MO set (-1=all).
CAUTION: Setting this value to be higher than the number of states present may
cause a Cholesky error.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_v_hartree">
<span class="sig-name descname"><span class="pre">print_v_hartree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L714-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree" title="Link to this definition"></a></dt>
<dd><dl class="simple">
<dt>Controls the printing of a cube file with electrostatic potential generated by the</dt><dd><p>total density (electrons+ions). It is valid only for QS with GPW formalism.</p>
</dd>
</dl>
<p>Note that by convention the potential has opposite sign than the expected physical one.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.set_charge">
<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L756-L758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.set_charge" title="Link to this definition"></a></dt>
<dd><p>Set the overall charge of the simulation cell.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.validate">
<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1408-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.validate" title="Link to this definition"></a></dt>
<dd><p>Implements a few checks for a valid input set.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_basis_set_file">
<span class="sig-name descname"><span class="pre">write_basis_set_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BASIS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L648-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file" title="Link to this definition"></a></dt>
<dd><p>Write the basis sets to a file.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_potential_file">
<span class="sig-name descname"><span class="pre">write_potential_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potentials</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIAL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L652-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file" title="Link to this definition"></a></dt>
<dd><p>Write the potentials to a file.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridCellOptSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridCellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1461-L1466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridCellOptSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for hybrid cell optimization relaxation.</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 or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridRelaxSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1453-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridRelaxSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for hybrid geometry relaxation.</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 or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridStaticSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1445-L1450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridStaticSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for static calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Pymatgen structure or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.RelaxSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1429-L1434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.RelaxSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for geometry relaxation.</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 or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.StaticSet">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/sets.py#L1422-L1426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.StaticSet" title="Link to this definition"></a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
<p>Quick Constructor for static calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Pymatgen structure or molecule object</p></li>
<li><p><strong>basis_and_potential</strong> (<em>dict</em>) – Basis set and pseudo-potential to use for each element.
See DftSet.get_basis_and_potential for allowed formats.</p></li>
<li><p><strong>element_defaults</strong> (<em>dict</em>) – Default settings such as initial magnetization for each
element. See DftSet.create_subsys for allowed formats.</p></li>
<li><p><strong>ot</strong> (<em>bool</em>) – Whether or not to use orbital transformation method for matrix
diagonalization. OT is the flagship scf solver of CP2K, and will provide
speed-ups for this part of the calculation, but the system must have a band gap
for OT to be used (higher band-gap –> faster convergence).</p></li>
<li><p><strong>energy_gap</strong> (<em>float</em>) – Estimate of energy gap for pre-conditioner. Default is -1, leaving
it up to CP2K.</p></li>
<li><p><strong>eps_default</strong> (<em>float</em>) – Replaces all EPS_XX Keywords in the DFT section value, ensuring
an overall accuracy of at least this much.</p></li>
<li><p><strong>eps_scf</strong> (<em>float</em>) – <p>The convergence criteria for leaving the SCF loop. Default is 1e-6.
Should ensure reasonable results, but is not applicable to all situations.</p>
<blockquote>
<div><p>Note: eps_scf is <em>not</em> in units of energy, as in most DFT codes. For OT method,
it is the largest gradient of the energy with respect to changing any of the
molecular orbital coefficients. For diagonalization, it is the largest change
in the density matrix from the last step.</p>
</div></blockquote>
</p></li>
<li><p><strong>max_scf</strong> (<em>int</em>) – The max number of SCF cycles before terminating the solver. NOTE: With
the OT solver, this corresponds to the max number of INNER scf loops, and then
the outer loops are set with outer_max_scf, while with diagonalization it
corresponds to the overall (INNER*OUTER) number of SCF steps, with the
inner loop limit set by</p></li>
<li><p><strong>minimizer</strong> (<em>str</em>) – The minimization scheme. DIIS can be as much as 50% faster than the
more robust conjugate gradient method, and so it is chosen as default. Switch to CG
if dealing with a difficult system.</p></li>
<li><p><strong>preconditioner</strong> (<em>str</em>) – Pre-conditioner for the OT method. FULL_SINGLE_INVERSE is very
robust and compatible with non-integer occupations from IRAC+rotation. FULL_ALL is
considered “best” but needs algorithm to be set to STRICT. Only change from these
two when simulation cell gets to be VERY large, in which case FULL_KINETIC might be
preferred.</p></li>
<li><p><strong>algorithm</strong> (<em>str</em>) – Algorithm for the OT method. STRICT assumes that the orbitals are
strictly orthogonal to each other, which works well for wide gap ionic systems,
but can diverge for systems with small gaps, fractional occupations, and some
other cases. IRAC (iterative refinement of the approximate congruency)
transformation is not analytically correct and uses a truncated polynomial
expansion, but is robust to the problems with STRICT, and so is the default.</p></li>
<li><p><strong>linesearch</strong> (<em>str</em>) – Linesearch method for CG. 2PNT is the default, and is the fastest,
but is not as robust as 3PNT. 2PNT is required as of CP2K v9.1 for compatibility
with irac+rotation. This may be upgraded in the future. 3PNT can be good for wide
gapped transition metal systems as an alternative.</p></li>
<li><p><strong>rotation</strong> (<em>bool</em>) – Whether or not to allow for rotation of the orbitals in the OT method.
This equates to allowing for fractional occupations in the calculation.</p></li>
<li><p><strong>occupation_preconditioner</strong> (<em>bool</em>) – Whether or not to account for fractional occupations
in the preconditioner. This method is not fully integrated as of CP2K v9.1 and is
set to false by default.</p></li>
<li><p><strong>cutoff</strong> (<em>int</em>) – Cutoff energy (in Ry) for the finest level of the multigrid. A high
cutoff will allow you to have very accurate calculations PROVIDED that REL_CUTOFF
is appropriate. By default cutoff is set to 0, leaving it up to the set.</p></li>
<li><p><strong>rel_cutoff</strong> (<em>int</em>) – This cutoff decides how the Gaussians are mapped onto the different
levels of the multigrid. If REL_CUTOFF is too low, then even if you have a high
CUTOFF, all Gaussians will be mapped onto the coarsest level of the multi-grid,
and thus the effective integration grid for the calculation may still be too
coarse. By default 50Ry is chosen, which should be sufficient given the cutoff is
large enough.</p></li>
<li><p><strong>ngrids</strong> (<em>int</em>) – number of multi-grids to use. CP2K default is 4, but the molopt basis
files recommend 5.</p></li>
<li><p><strong>progression_factor</strong> (<em>int</em>) – Divisor of CUTOFF to get the cutoff for the next level of
the multigrid.</p></li>
<li><p><strong>wfn_restart_file_name</strong> (<em>str</em>) – RESTART file for the initial wavefunction guess.</p></li>
<li><p><strong>kpoints</strong> (<a class="reference internal" href="#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><em>Kpoints</em></a>) – kpoints object from pymatgen.io.vasp.inputs.Kpoints. By default,
CP2K runs with gamma point only.</p></li>
<li><p><strong>smearing</strong> (<em>bool</em>) – whether or not to activate smearing (should be done for systems
containing no (or a very small) band gap.</p></li>
<li><p><strong>cell</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>Any</em><em>]</em>) – Keywords to add to the CELL section such as SYMMETRY.
See <a class="reference external" href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL.html#CP2K_INPUT.FORCE_EVAL.SUBSYS.CELL</a></p></li>
</ul>
</dd>
</dl>
</dd></dl>
</section>
<section id="module-pymatgen.io.cp2k.utils">
<span id="pymatgen-io-cp2k-utils-module"></span><h2>pymatgen.io.cp2k.utils module<a class="headerlink" href="#module-pymatgen.io.cp2k.utils" title="Link to this heading"></a></h2>
<p>Utility functions for assisting with CP2K IO.</p>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.chunk">
<span class="sig-name descname"><span class="pre">chunk</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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L101-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.chunk" title="Link to this definition"></a></dt>
<dd><p>Chunk the string from a CP2K basis or potential file.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff">
<span class="sig-name descname"><span class="pre">get_truncated_coulomb_cutoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L179-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff" title="Link to this definition"></a></dt>
<dd><p>Get the truncated Coulomb cutoff for a given structure.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_unique_site_indices">
<span class="sig-name descname"><span class="pre">get_unique_site_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</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><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L125-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_unique_site_indices" title="Link to this definition"></a></dt>
<dd><p>Get unique site indices for a structure according to site properties. Whatever site-property
has the most unique values is used for indexing.</p>
<p>For example, if you have magnetic CoO with half Co atoms having a positive moment, and the
other half having a negative moment. Then this function will create a dict of sites for
Co_1, Co_2, O. This function also deals with “Species” properties like oxi_state and spin by
pushing them to site properties.</p>
<p>This creates unique sites, based on site properties, but does not have anything to do with
turning those site properties into CP2K input parameters. This will only be done for properties
which can be turned into CP2K input parameters, which are stored in parsable_site_properties.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.natural_keys">
<span class="sig-name descname"><span class="pre">natural_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</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/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L112-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.natural_keys" title="Link to this definition"></a></dt>
<dd><p>Sort text by numbers coming after an underscore with natural number
convention,
Ex: [file_1, file_12, file_2] becomes [file_1, file_2, file_12].</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.postprocessor">
<span class="sig-name descname"><span class="pre">postprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">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><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L16-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.postprocessor" title="Link to this definition"></a></dt>
<dd><p>Helper function to post process the results of the pattern matching functions in Cp2kOutput
and turn them to Python types.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> (<em>str</em>) – The data to be post processed.</p>
</dd>
<dt class="field-even">Raises<span class="colon">:</span></dt>
<dd class="field-even"><p><strong>ValueError</strong> – If the data cannot be parsed.</p>
</dd>
<dt class="field-odd">Returns<span class="colon">:</span></dt>
<dd class="field-odd"><p>The post processed data.</p>
</dd>
<dt class="field-even">Return type<span class="colon">:</span></dt>
<dd class="field-even"><p>str | float | bool | None</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.preprocessor">
<span class="sig-name descname"><span class="pre">preprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">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><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">→</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../io/cp2k/utils.py#L53-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.preprocessor" title="Link to this definition"></a></dt>
<dd><p>CP2K contains internal preprocessor flags that are evaluated before execution. This helper
function recognizes those preprocessor flags and replaces them with an equivalent CP2K input
(this way everything is contained neatly in the CP2K input structure, even if the user preferred
to use the flags.</p>
<p>CP2K preprocessor flags (with arguments) are:</p>
<blockquote>
<div><dl class="simple">
<dt>@INCLUDE FILENAME: Insert the contents of FILENAME into the file at</dt><dd><p>this location.</p>
</dd>
</dl>
<p>@SET VAR VALUE: set a variable, VAR, to have the value, VALUE.
$VAR or ${VAR}: replace these with the value of the variable, as set</p>
<blockquote>
<div><p>by the @SET flag.</p>
</div></blockquote>
<p>@IF/@ELIF: Not implemented yet.</p>
</div></blockquote>
<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>data</strong> (<em>str</em>) – CP2K input to preprocess</p></li>
<li><p><strong>dir</strong> (<em>str</em><em>, </em><em>optional</em>) – Path for include files. Default is ‘.’ (current directory).</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>Preprocessed string</p>
</dd>
</dl>
</dd></dl>
</section>
</section>
</div>
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