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  <div class="section" id="module-effmass.extrema">
<span id="effmass-extrema"></span><h1>effmass.extrema<a class="headerlink" href="#module-effmass.extrema" title="Permalink to this headline">¶</a></h1>
<p>A module for finding the band structure extrema and instantiating
a <code class="xref py py-class docutils literal notranslate"><span class="pre">Segment</span></code> object for each extrema point.</p>
<p>The extrema are found within an energy range given by the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.
Each <cite>Segment</cite> object contains data for kpoints within an energy range given by the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.</p>
<dl class="py function">
<dt id="effmass.extrema.calc_CBM_VBM_from_Fermi">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">calc_CBM_VBM_from_Fermi</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">CBMVBM_search_depth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/extrema.html#calc_CBM_VBM_from_Fermi"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.calc_CBM_VBM_from_Fermi" title="Permalink to this definition">¶</a></dt>
<dd><p>This function is used to find the CBM and VBM when there is no occupancy data. It relies upon the Fermi level being in the middle of the band gap.
The CBMVBM_search_depth is refereced from the fermi energy.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>DataASE</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.DataASE" title="effmass.inputs.DataASE"><em>DataASE</em></a>) – instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">DataASE</span></code> class.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A tuple containing the conduction band minimum and valence band maximum in eV.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>(float, float)</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="effmass.extrema.calculate_direction">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">calculate_direction</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/extrema.html#calculate_direction"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.calculate_direction" title="Permalink to this definition">¶</a></dt>
<dd><p>Calculates the direction vector between two points.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>a</strong> (<em>list</em>) – the position vector of point a.</p></li>
<li><p><strong>b</strong> (<em>list</em>) – the position vector of point b.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>The (unnormalised) direction vector between points a and b. The smallest magnitude of an element is 1 (eg: [1,1,2]).</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>array</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="effmass.extrema.change_direction">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">change_direction</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint_indices</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/extrema.html#change_direction"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.change_direction" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the index of the kpoint (if any) where there is a change of
direction in reciprocal space.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>kpoints</strong> (<em>array</em>) – array of kpoints with shape (number_of_kpoints, 3). Each row contains the fractional coordinates of a kpoint [kx,ky,kz]. See <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a>.</p></li>
<li><p><strong>kpoint_indices</strong> (<em>list</em><em> (</em><em>int</em><em>)</em>) – the kpoint indices over which to check for change in direction</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>the index of the kpoint where there is a change of direction. If there is no change of direction, returns None.</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.extrema.find_extrema_indices">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">find_extrema_indices</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">Settings</span></span></em><span class="sig-paren">)</span><a class="reference internal" href="_modules/effmass/extrema.html#find_extrema_indices"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.find_extrema_indices" title="Permalink to this definition">¶</a></dt>
<dd><p>Finds the kpoint index and band index of the minimum/maximum energy
turning points within <code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Settings.energy_range</span></code> of the
conduction band minimum (<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">effmass.inputs.Data.CBM</span></code></a>) / valence band
maximum (<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">effmass.inputs.Data.VBM</span></code></a>).</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>Settings</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Settings" title="effmass.inputs.Settings"><em>Settings</em></a>) – instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A 3-dimensional array of shape (2, ). The first index differentiates between the valence band and conduction band. The second contains [<code class="xref py py-attr docutils literal notranslate"><span class="pre">efmmas.inputs.Data.bands</span></code> index, <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a> index] for each extrema.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>array</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="effmass.extrema.generate_segments">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">generate_segments</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Settings</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bk</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">truncate_dir_change</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><a class="reference internal" href="_modules/effmass/extrema.html#generate_segments"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.generate_segments" title="Permalink to this definition">¶</a></dt>
<dd><p>Generates a list of Segment objects.</p>
<blockquote>
<div><dl class="simple">
<dt>Args:</dt><dd><p>Settings (Settings): instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.
Data (Data): instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Data</span></code> class.
truncate_dir_change (bool): If True, truncates eigenstates when there is a change in direction. If False, there is no truncation. Defaults to True.
bk (list(int)): To manually set an extrema point, in format [<code class="xref py py-attr docutils literal notranslate"><span class="pre">efmmas.inputs.Data.bands</span></code> index, <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a> index]. Defaults to None.</p>
</dd>
</dl>
</div></blockquote>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>A list of <code class="xref py py-class docutils literal notranslate"><span class="pre">Segment</span></code> objects.</p>
</dd>
<dt class="field-even">Return type</dt>
<dd class="field-even"><p>list(Segments)</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="effmass.extrema.get_kpoints_after">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">get_kpoints_after</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Settings</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dir_change</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><a class="reference internal" href="_modules/effmass/extrema.html#get_kpoints_after"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.get_kpoints_after" title="Permalink to this definition">¶</a></dt>
<dd><p>For a given eigenstate, finds eigenstates which 1) belong to the same
band 2) come after the given eigenstate in the route through reciprocal
space 3) are within <code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Settings.energy_range</span></code>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>band_index</strong> (<em>int</em>) – index of <code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.bands</span></code>.</p></li>
<li><p><strong>kpoint_index</strong> (<em>int</em>) – index of <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a>.</p></li>
<li><p><strong>Settings</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Settings" title="effmass.inputs.Settings"><em>Settings</em></a>) – instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.</p></li>
<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>truncate_dir_change</strong> (<em>bool</em>) – If True, truncates eigenstates when there is a change in direction. If False, there is no truncation. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>indices of <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>list(int)</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="effmass.extrema.get_kpoints_before">
<code class="sig-prename descclassname"><span class="pre">effmass.extrema.</span></code><code class="sig-name descname"><span class="pre">get_kpoints_before</span></code><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Settings</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dir_change</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><a class="reference internal" href="_modules/effmass/extrema.html#get_kpoints_before"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#effmass.extrema.get_kpoints_before" title="Permalink to this definition">¶</a></dt>
<dd><p>For a given eigenstate, finds eigenstates which 1) belong to the same
band 2) come before the given eigenstate in the route through reciprocal
space 3) are within <code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Settings.energy_range</span></code>.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>band_index</strong> (<em>int</em>) – index of <code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.bands</span></code>.</p></li>
<li><p><strong>kpoint_index</strong> (<em>int</em>) – index of <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a>.</p></li>
<li><p><strong>Settings</strong> (<a class="reference internal" href="inputs.html#effmass.inputs.Settings" title="effmass.inputs.Settings"><em>Settings</em></a>) – instance of the <code class="xref py py-class docutils literal notranslate"><span class="pre">Settings</span></code> class.</p></li>
<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>truncate_dir_change</strong> (<em>bool</em>) – If True, truncates eigenstates when there is a change in direction. If False, there is no truncation. Defaults to True.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>indices of <a class="reference internal" href="inputs.html#effmass.inputs.Data.kpoints" title="effmass.inputs.Data.kpoints"><code class="xref py py-attr docutils literal notranslate"><span class="pre">effmass.inputs.Data.kpoints</span></code></a>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>list(int)</p>
</dd>
</dl>
</dd></dl>

</div>


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