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<div class="section" id="module-effmass.dos">
<span id="effmass-dos"></span><h1>effmass.dos<a class="headerlink" href="#module-effmass.dos" title="Permalink to this headline">¶</a></h1>
<p>A module for analysing DOSCAR data.</p>
<dl class="py function">
<dt id="effmass.dos.electron_fill_level">
<code class="sig-prename descclassname"><span class="pre">effmass.dos.</span></code><code class="sig-name descname"><span class="pre">electron_fill_level</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CBM_index</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/dos.html#electron_fill_level"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.dos.electron_fill_level" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the energy to which a given electron concentration will fill the density of states in <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code>.</p>
<p>Uses linear interpolation to estimate the energy between two points given in the DOSCAR.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>Data</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Data" title="effmass.inputs.Data"><em>Data</em></a>) – Instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Data</span></code> class.</p></li>
<li><p><strong>volume</strong> (<em>float</em>) – volume of the unit cell in angstrom <span class="math notranslate nohighlight">\(^3\)</span>.</p></li>
<li><p><strong>concentration</strong> (<em>float</em>) – electron concentration in cm <span class="math notranslate nohighlight">\(^{-3}\)</span>.</p></li>
<li><p><strong>CBM_index</strong> (<em>int</em>) – highest index of the <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy is less than <a class="reference internal" href="inputs.html#effmass.inputs.Data.CBM" title="effmass.inputs.Data.CBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">CBM</span></code></a>.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>the energy (eV, referenced from the CBM) to which the electrons will fill. For the case where the concentration specified would fill all states specified by <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code>, None is returned.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>The precision of the result will depend upon the energy resolution in the DOSCAR.</p>
</dd></dl>
<dl class="py function">
<dt id="effmass.dos.find_dos_CBM_index">
<code class="sig-prename descclassname"><span class="pre">effmass.dos.</span></code><code class="sig-name descname"><span class="pre">find_dos_CBM_index</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Data</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/dos.html#find_dos_CBM_index"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.dos.find_dos_CBM_index" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the highest index of the
<code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy is less
than <a class="reference internal" href="inputs.html#effmass.inputs.Data.CBM" title="effmass.inputs.Data.CBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">CBM</span></code></a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>Data</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Data" title="effmass.inputs.Data"><em>Data</em></a>) – Instance of the Data class.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>the highest index of the <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy is less than <a class="reference internal" href="inputs.html#effmass.inputs.Data.CBM" title="effmass.inputs.Data.CBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">CBM</span></code></a>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt id="effmass.dos.find_dos_VBM_index">
<code class="sig-prename descclassname"><span class="pre">effmass.dos.</span></code><code class="sig-name descname"><span class="pre">find_dos_VBM_index</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Data</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/dos.html#find_dos_VBM_index"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.dos.find_dos_VBM_index" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the lowest index of the
<code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy exceeds
<a class="reference internal" href="inputs.html#effmass.inputs.Data.VBM" title="effmass.inputs.Data.VBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">VBM</span></code></a>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>Data</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Data" title="effmass.inputs.Data"><em>Data</em></a>) – Instance of the Data class.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>the lowest index of the <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy exceeds <a class="reference internal" href="inputs.html#effmass.inputs.Data.VBM" title="effmass.inputs.Data.VBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">VBM</span></code></a>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>int</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt id="effmass.dos.hole_fill_level">
<code class="sig-prename descclassname"><span class="pre">effmass.dos.</span></code><code class="sig-name descname"><span class="pre">hole_fill_level</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">VBM_index</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/dos.html#hole_fill_level"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.dos.hole_fill_level" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the energy to which a given hole concentration will fill the density of states in <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code>.</p>
<p>Uses linear interpolation to estimate the energy between two points given in the DOSCAR.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>Data</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Data" title="effmass.inputs.Data"><em>Data</em></a>) – Instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Data</span></code> class.</p></li>
<li><p><strong>volume</strong> (<em>float</em>) – volume of the unit cell in angstrom <span class="math notranslate nohighlight">\(^3\)</span>.</p></li>
<li><p><strong>concentration</strong> – hole concentration in cm <span class="math notranslate nohighlight">\(^{-3}\)</span>.</p></li>
<li><p><strong>VBM_index</strong> (<em>int</em>) – lowest index of the <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code> array where the energy is more than than <a class="reference internal" href="inputs.html#effmass.inputs.Data.VBM" title="effmass.inputs.Data.VBM"><code class="xref py py-attr docutils literal notranslate"><span class="pre">VBM</span></code></a>.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>the energy (eV, referenced from the VBM) to which the holes will fill. For the case where the concentration specified would fill all states specified by <code class="xref py py-attr docutils literal notranslate"><span class="pre">integrated_dos</span></code>, None is returned.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>The precision of the result will depend upon the energy resolution in the DOSCAR.</p>
</dd></dl>
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