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<div class="section" id="orbital-localization">
<span id="localization"></span><h1>Orbital localization<a class="headerlink" href="#orbital-localization" title="Permalink to this headline">¶</a></h1>
<div class="section" id="description">
<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
<p>Localized molecular orbitals can be generated using the Pipek-Mezey (PM) or regional localized molecular orbital (RLMO) procedures.</p>
</div>
<div class="section" id="keywords">
<h2>Keywords<a class="headerlink" href="#keywords" title="Permalink to this headline">¶</a></h2>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">occupied</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Localize the occupied orbitals</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> true</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">active</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Localize the active orbitals</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> true</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">virtual</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Localize the virtual orbitals</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Default:</strong> false</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">algorithm</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> The localization scheme being used.</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">pm</span></code>: Uses Pipek-Mezey localization</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">region</span></code> : Orthogonalize based on regions</div>
</div>
<div class="line"><strong>Default:</strong> pm</div>
<div class="line"><strong>Recommendation:</strong> Defining regions is particularly useful when studying dimers or trimers. For standard cases, use default</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">type</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> The type of localzation used in the Pipek-Mezey localization</div>
<div class="line"><strong>Datatype:</strong> string</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">region</span></code> : localize to a region (a group of atoms defined by the user)</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">atomic</span></code>: localize to the atoms</div>
</div>
<div class="line"><strong>Default:</strong> atomic</div>
<div class="line"><strong>Recommendation:</strong> Defining regions is particularly useful when studying dimers or trimers. For standard cases, use default</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">region_size</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Define the regions used if type is set to region.</div>
<div class="line"><strong>Datatype:</strong> vector<int></div>
<div class="line"><strong>Values:</strong> Define vector. For example, 3 regions of 2 atoms each would be [2,2,2]</div>
</div>
</div>
<div class="topic">
<p class="topic-title first"><code class="docutils literal notranslate"><span class="pre">lowdin</span></code></p>
<div class="line-block">
<div class="line"><strong>Description:</strong> Lowdin charges are used in the localization</div>
<div class="line"><strong>Datatype:</strong> bool</div>
<div class="line"><strong>Values:</strong></div>
<div class="line-block">
<div class="line"><code class="docutils literal notranslate"><span class="pre">true</span></code>: Uses Lowdin charges</div>
<div class="line"><code class="docutils literal notranslate"><span class="pre">false</span></code> : Uses Mulliken charges</div>
</div>
<div class="line"><strong>Default:</strong> true</div>
<div class="line"><strong>Recommendation:</strong> : Use default</div>
</div>
</div>
</div>
<div class="section" id="example">
<h2>Example<a class="headerlink" href="#example" title="Permalink to this headline">¶</a></h2>
<div class="section" id="sample-input">
<h3>Sample input<a class="headerlink" href="#sample-input" title="Permalink to this headline">¶</a></h3>
<div class="highlight-javascript notranslate"><div class="highlight"><pre><span></span><span class="p">{</span> <span class="s2">"bagel"</span> <span class="o">:</span> <span class="p">[</span>
<span class="p">....</span> <span class="nx">energy</span> <span class="nx">calculation</span><span class="p">....</span>
<span class="p">{</span>
<span class="s2">"title"</span> <span class="o">:</span> <span class="s2">"localize"</span><span class="p">,</span>
<span class="s2">"virtual"</span> <span class="o">:</span> <span class="kc">true</span><span class="p">,</span>
<span class="s2">"algorithm"</span> <span class="o">:</span> <span class="s2">"pm"</span>
<span class="p">}</span>
<span class="p">]}</span>
</pre></div>
</div>
</div>
</div>
<div class="section" id="references">
<h2>References<a class="headerlink" href="#references" title="Permalink to this headline">¶</a></h2>
<table border="1" class="docutils">
<colgroup>
<col width="36%" />
<col width="64%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Description of Reference</th>
<th class="head">Reference</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>Pipek-Mezey orbital localization</td>
<td>J. Pipek and P. G. Mezey, J. Chem. Phys. <strong>90</strong>, 4916 (1989).</td>
</tr>
<tr class="row-odd"><td>Orthogonalize based on regions</td>
<td>P. de Silva, M. Giebultowski, and J. Korchowiec, Phys. Chem. Chem. Phys. <strong>14</strong>, 546 (2012).</td>
</tr>
</tbody>
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