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<title>pymatgen.analysis.topological package — pymatgen 2024.3.1 documentation</title>
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<li><a class="reference internal" href="#">pymatgen.analysis.topological package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.topological.spillage">pymatgen.analysis.topological.spillage module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.topological.spillage.SOCSpillage"><code class="docutils literal notranslate"><span class="pre">SOCSpillage</span></code></a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose"><code class="docutils literal notranslate"><span class="pre">SOCSpillage.isclose()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth"><code class="docutils literal notranslate"><span class="pre">SOCSpillage.orth()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol"><code class="docutils literal notranslate"><span class="pre">SOCSpillage.overlap_so_spinpol()</span></code></a></li>
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<section id="module-pymatgen.analysis.topological">
<span id="pymatgen-analysis-topological-package"></span><h1>pymatgen.analysis.topological package<a class="headerlink" href="#module-pymatgen.analysis.topological" title="Link to this heading"></a></h1>
<p>Modules for prediciting topological properties.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.topological.spillage">
<span id="pymatgen-analysis-topological-spillage-module"></span><h2>pymatgen.analysis.topological.spillage module<a class="headerlink" href="#module-pymatgen.analysis.topological.spillage" title="Link to this heading"></a></h2>
<p>Code to calculate spin-orbit spillage.
Modified from JARVIS-Tools
<a class="reference external" href="https://www.nature.com/articles/s41598-019-45028-y">https://www.nature.com/articles/s41598-019-45028-y</a>
<a class="reference external" href="https://www.nature.com/articles/s41524-020-0319-4">https://www.nature.com/articles/s41524-020-0319-4</a>.</p>
<dl class="py class">
<dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage">
<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SOCSpillage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wf_noso</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wf_so</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../analysis/topological/spillage.py#L15-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage" 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>Spin-orbit spillage criteria to predict whether a material is topologically non-trival.
The spillage criteria physically signifies number of band-inverted electrons.
A non-zero, high value (generally >0.5) suggests non-trivial behavior.</p>
<p>Requires path to WAVECAR files with and without LSORBIT = .TRUE.</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>wf_noso</strong> – WAVECAR without spin-orbit coupling</p></li>
<li><p><strong>wf_so</strong> – WAVECAR with spin-orbit coupling</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.isclose">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isclose</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-07</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../analysis/topological/spillage.py#L33-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose" title="Link to this definition"></a></dt>
<dd><p>Checking if the numbers are close enough.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.orth">
<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orth</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">A</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../analysis/topological/spillage.py#L38-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth" title="Link to this definition"></a></dt>
<dd><p>Helper function to create orthonormal basis.</p>
</dd></dl>
<dl class="py method">
<dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol">
<span class="sig-name descname"><span class="pre">overlap_so_spinpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.3.1/pymatgen/core/../analysis/topological/spillage.py#L49-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol" title="Link to this definition"></a></dt>
<dd><p>Main function to calculate SOC spillage.</p>
</dd></dl>
</dd></dl>
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