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YHordijk authored and github-actions[bot] committed Mar 15, 2024
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15 changes: 15 additions & 0 deletions docs/_build/html/_modules/tcutility/job/adf.html
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Expand Up @@ -351,6 +351,21 @@ <h1>Source code for tcutility.job.adf</h1><div class="highlight"><pre>
<span class="bp">self</span><span class="o">.</span><span class="n">settings</span><span class="o">.</span><span class="n">input</span><span class="o">.</span><span class="n">adf</span><span class="o">.</span><span class="n">Unrestricted</span> <span class="o">=</span> <span class="s1">&#39;Yes&#39;</span> <span class="k">if</span> <span class="n">val</span> <span class="k">else</span> <span class="s1">&#39;No&#39;</span></div>


<div class="viewcode-block" id="ADFJob.occupations">
<a class="viewcode-back" href="../../../api/tcutility.job.html#tcutility.job.adf.ADFJob.occupations">[docs]</a>
<span class="k">def</span> <span class="nf">occupations</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">strategy</span><span class="p">:</span> <span class="nb">str</span><span class="p">):</span>
<span class="w"> </span><span class="sd">&#39;&#39;&#39;</span>
<span class="sd"> Set the orbital filling strategy for ADF.</span>

<span class="sd"> Args:</span>
<span class="sd"> strategy: the name of the filling strategy. This can contain multiple of the options allowed.</span>

<span class="sd"> .. seealso::</span>
<span class="sd"> The SCM documentation can be found at https://www.scm.com/doc/ADF/Input/Electronic_Configuration.html#aufbau-smearing-freezing</span>
<span class="sd"> &#39;&#39;&#39;</span>
<span class="bp">self</span><span class="o">.</span><span class="n">settings</span><span class="o">.</span><span class="n">input</span><span class="o">.</span><span class="n">adf</span><span class="o">.</span><span class="n">Occupations</span> <span class="o">=</span> <span class="n">strategy</span></div>


<div class="viewcode-block" id="ADFJob.quality">
<a class="viewcode-back" href="../../../api/tcutility.job.html#tcutility.job.adf.ADFJob.quality">[docs]</a>
<span class="k">def</span> <span class="nf">quality</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">val</span><span class="p">:</span> <span class="nb">str</span> <span class="o">=</span> <span class="s1">&#39;Good&#39;</span><span class="p">):</span>
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Expand Up @@ -359,6 +359,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.spin_polarization"><code class="docutils literal notranslate"><span class="pre">ADFJob.spin_polarization()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.multiplicity"><code class="docutils literal notranslate"><span class="pre">ADFJob.multiplicity()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.unrestricted"><code class="docutils literal notranslate"><span class="pre">ADFJob.unrestricted()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.occupations"><code class="docutils literal notranslate"><span class="pre">ADFJob.occupations()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.quality"><code class="docutils literal notranslate"><span class="pre">ADFJob.quality()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.SCF_convergence"><code class="docutils literal notranslate"><span class="pre">ADFJob.SCF_convergence()</span></code></a></li>
<li class="toctree-l4"><a class="reference internal" href="tcutility.job.html#tcutility.job.adf.ADFJob.SCF"><code class="docutils literal notranslate"><span class="pre">ADFJob.SCF()</span></code></a></li>
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Expand Up @@ -362,6 +362,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
<dd><p>Whether the calculation should be unrestricted.</p>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="tcutility.job.adf.ADFJob.occupations">
<span class="sig-name descname"><span class="pre">occupations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/tcutility/job/adf.html#ADFJob.occupations"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#tcutility.job.adf.ADFJob.occupations" title="Link to this definition">#</a></dt>
<dd><p>Set the orbital filling strategy for ADF.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>strategy</strong> (<span class="sphinx_autodoc_typehints-type"><code class="xref py py-class docutils literal notranslate"><span class="pre">str</span></code></span>) – the name of the filling strategy. This can contain multiple of the options allowed.</p>
</dd>
</dl>
<div class="admonition seealso">
<p class="admonition-title">See also</p>
<p>The SCM documentation can be found at <a class="reference external" href="https://www.scm.com/doc/ADF/Input/Electronic_Configuration.html#aufbau-smearing-freezing">https://www.scm.com/doc/ADF/Input/Electronic_Configuration.html#aufbau-smearing-freezing</a></p>
</div>
</dd></dl>

<dl class="py method">
<dt class="sig sig-object py" id="tcutility.job.adf.ADFJob.quality">
<span class="sig-name descname"><span class="pre">quality</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Good'</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="../_modules/tcutility/job/adf.html#ADFJob.quality"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#tcutility.job.adf.ADFJob.quality" title="Link to this definition">#</a></dt>
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<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.spin_polarization"><code class="docutils literal notranslate"><span class="pre">ADFJob.spin_polarization()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.multiplicity"><code class="docutils literal notranslate"><span class="pre">ADFJob.multiplicity()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.unrestricted"><code class="docutils literal notranslate"><span class="pre">ADFJob.unrestricted()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.occupations"><code class="docutils literal notranslate"><span class="pre">ADFJob.occupations()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.quality"><code class="docutils literal notranslate"><span class="pre">ADFJob.quality()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.SCF_convergence"><code class="docutils literal notranslate"><span class="pre">ADFJob.SCF_convergence()</span></code></a></li>
<li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#tcutility.job.adf.ADFJob.SCF"><code class="docutils literal notranslate"><span class="pre">ADFJob.SCF()</span></code></a></li>
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Expand Up @@ -787,6 +787,8 @@ <h2 id="N">N</h2>
<h2 id="O">O</h2>
<table style="width: 100%" class="indextable genindextable"><tr>
<td style="width: 33%; vertical-align: top;"><ul>
<li><a href="api/tcutility.job.html#tcutility.job.adf.ADFJob.occupations">occupations() (ADFJob method)</a>
</li>
<li><a href="api/tcutility.job.html#tcutility.job.ams.AMSJob.optimization">optimization() (AMSJob method)</a>

<ul>
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