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<section id="module-pymatgen.util.convergence">
<span id="pymatgen-util-convergence-module"></span><h1>pymatgen.util.convergence module<a class="headerlink" href="#module-pymatgen.util.convergence" title="Permalink to this heading"></a></h1>
<p>function for calculating the convergence of an x, y data set
main api:</p>
<p>test_conv(xs, ys, name, tol)</p>
<p>tries to fit multiple functions to the x, y data</p>
<p>calculates which function fits best
for tol < 0
returns the x value for which y is converged within tol of the asymptotic value
for tol > 0
returns the x_value for which dy(x)/dx < tol for all x >= x_value, conv is true is such a x_value exists
for the best fit a gnuplot line is printed plotting the data, the function and the asymptotic value</p>
<dl class="py exception">
<dt class="sig sig-object py" id="pymatgen.util.convergence.SplineInputError">
<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SplineInputError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L44-L54"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.SplineInputError" title="Permalink to this definition"></a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>Error for Spline input</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>msg</strong> (<em>str</em>) – Message</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.determine_convergence">
<span class="sig-name descname"><span class="pre">determine_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra</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">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'extra'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</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 external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L509-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.determine_convergence" title="Permalink to this definition"></a></dt>
<dd><p>test it and at which x_value dy(x)/dx < tol for all x >= x_value, conv is true is such a x_value exists.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.exponential">
<span class="sig-name descname"><span class="pre">exponential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L139-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.exponential" title="Permalink to this definition"></a></dt>
<dd><p>exponential function base n to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.extrapolate_reciprocal">
<span class="sig-name descname"><span class="pre">extrapolate_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L338-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.extrapolate_reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>return the parameters such that a + b / x^n hits the last two data points</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.extrapolate_simple_reciprocal">
<span class="sig-name descname"><span class="pre">extrapolate_simple_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L324-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.extrapolate_simple_reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.get_derivatives">
<span class="sig-name descname"><span class="pre">get_derivatives</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L57-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.get_derivatives" title="Permalink to this definition"></a></dt>
<dd><p>return the derivatives of y(x) at the points x
if scipy is available a spline is generated to calculate the derivatives
if scipy is not available the left and right slopes are calculated, if both exist the average is returned
putting fd to zero always returns the finite difference slopes</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.get_weights">
<span class="sig-name descname"><span class="pre">get_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L382-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.get_weights" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>mode</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.id_generator">
<span class="sig-name descname"><span class="pre">id_generator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chars</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L33-L41"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.id_generator" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>chars</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.measure">
<span class="sig-name descname"><span class="pre">measure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">popt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L361-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.measure" title="Permalink to this definition"></a></dt>
<dd><p>measure the quality of a fit</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.multi_curve_fit">
<span class="sig-name descname"><span class="pre">multi_curve_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L409-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.multi_curve_fit" title="Permalink to this definition"></a></dt>
<dd><p>fit multiple functions to the x, y data, return the best fit</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.multi_reciprocal_extra">
<span class="sig-name descname"><span class="pre">multi_reciprocal_extra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L452-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.multi_reciprocal_extra" title="Permalink to this definition"></a></dt>
<dd><p>Calculates for a series of powers ns the parameters for which the last two points are at the curve.
With these parameters measure how well the other data points fit.
return the best fit.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_exponential">
<span class="sig-name descname"><span class="pre">p0_exponential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_exponential" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_reciprocal">
<span class="sig-name descname"><span class="pre">p0_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L130-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>predictor for first guess for reciprocal</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_simple_2reciprocal">
<span class="sig-name descname"><span class="pre">p0_simple_2reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L250-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_simple_2reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_simple_4reciprocal">
<span class="sig-name descname"><span class="pre">p0_simple_4reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L280-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_simple_4reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_simple_5reciprocal">
<span class="sig-name descname"><span class="pre">p0_simple_5reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L310-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_simple_5reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_simple_reciprocal">
<span class="sig-name descname"><span class="pre">p0_simple_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L221-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_simple_reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.p0_single_reciprocal">
<span class="sig-name descname"><span class="pre">p0_single_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.p0_single_reciprocal" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>ys</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.print_and_raise_error">
<span class="sig-name descname"><span class="pre">print_and_raise_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L97-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.print_and_raise_error" title="Permalink to this definition"></a></dt>
<dd><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>(</strong><strong>)</strong> (<em>name</em>) – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
<li><p><strong>(</strong><strong>)</strong> – </p></li>
</ul>
</dd>
</dl>
<p>Returns:</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.print_plot_line">
<span class="sig-name descname"><span class="pre">print_plot_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">popt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra</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/v2023.5.10/pymatgen/core/../util/convergence.py#L473-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.print_plot_line" title="Permalink to this definition"></a></dt>
<dd><p>print the gnuplot command line to plot the x, y data with the fitted function using the popt parameters</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.reciprocal">
<span class="sig-name descname"><span class="pre">reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L112-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to the power n to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.simple_2reciprocal">
<span class="sig-name descname"><span class="pre">simple_2reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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 external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L235-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.simple_2reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.simple_4reciprocal">
<span class="sig-name descname"><span class="pre">simple_4reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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 external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L265-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.simple_4reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.simple_5reciprocal">
<span class="sig-name descname"><span class="pre">simple_5reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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 external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L295-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.simple_5reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.simple_reciprocal">
<span class="sig-name descname"><span class="pre">simple_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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 external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L207-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.simple_reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to fit convergence data</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.util.convergence.single_reciprocal">
<span class="sig-name descname"><span class="pre">single_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <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>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2023.5.10/pymatgen/core/../util/convergence.py#L178-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.convergence.single_reciprocal" title="Permalink to this definition"></a></dt>
<dd><p>reciprocal function to fit convergence data</p>
</dd></dl>
</section>
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