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<div class="section" id="module-pymatgen.analysis.eos">
<span id="pymatgen-analysis-eos-module"></span><h1>pymatgen.analysis.eos module<a class="headerlink" href="#module-pymatgen.analysis.eos" title="Permalink to this headline">¶</a></h1>
<p>This module implements various equation of states.</p>
<p>Note: Most of the code were initially adapted from ASE and deltafactor by
@gmatteo but has since undergone major refactoring.</p>
<dl class="py class">
<dt id="pymatgen.analysis.eos.Birch">
<em class="property">class </em><code class="sig-name descname">Birch</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L305-L327"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.Birch" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>Birch EOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.BirchMurnaghan">
<em class="property">class </em><code class="sig-name descname">BirchMurnaghan</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L330-L343"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.BirchMurnaghan" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>BirchMurnaghan EOS</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.DeltaFactor">
<em class="property">class </em><code class="sig-name descname">DeltaFactor</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L419-L461"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.PolynomialEOS</span></code></a></p>
<p>Fitting a polynomial EOS using delta factor.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.DeltaFactor.fit">
<code class="sig-name descname">fit</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">order</span><span class="o">=</span><span class="default_value">3</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L428-L434"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor.fit" title="Permalink to this definition">¶</a></dt>
<dd><p>Overriden since this eos works with volume**(2/3) instead of volume.</p>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.EOS">
<em class="property">class </em><code class="sig-name descname">EOS</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">eos_name</span><span class="o">=</span><span class="default_value">'murnaghan'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L574-L643"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Convenient wrapper. Retained in its original state to ensure backward
compatibility.</p>
<p>Fit equation of state for bulk systems.</p>
<p>The following equations are supported:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">murnaghan</span><span class="p">:</span> <span class="n">PRB</span> <span class="mi">28</span><span class="p">,</span> <span class="mi">5480</span> <span class="p">(</span><span class="mi">1983</span><span class="p">)</span>
<span class="n">birch</span><span class="p">:</span> <span class="n">Intermetallic</span> <span class="n">compounds</span><span class="p">:</span> <span class="n">Principles</span> <span class="ow">and</span> <span class="n">Practice</span><span class="p">,</span> <span class="n">Vol</span> <span class="n">I</span><span class="p">:</span>
<span class="n">Principles</span><span class="o">.</span> <span class="n">pages</span> <span class="mi">195</span><span class="o">-</span><span class="mi">210</span>
<span class="n">birch_murnaghan</span><span class="p">:</span> <span class="n">PRB</span> <span class="mi">70</span><span class="p">,</span> <span class="mi">224107</span>
<span class="n">pourier_tarantola</span><span class="p">:</span> <span class="n">PRB</span> <span class="mi">70</span><span class="p">,</span> <span class="mi">224107</span>
<span class="n">vinet</span><span class="p">:</span> <span class="n">PRB</span> <span class="mi">70</span><span class="p">,</span> <span class="mi">224107</span>
<span class="n">deltafactor</span>
<span class="n">numerical_eos</span><span class="p">:</span> <span class="mf">10.1103</span><span class="o">/</span><span class="n">PhysRevB</span><span class="o">.</span><span class="mf">90.174107</span><span class="o">.</span>
</pre></div>
</div>
<p>Usage:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">eos</span> <span class="o">=</span> <span class="n">EOS</span><span class="p">(</span><span class="n">eos_name</span><span class="o">=</span><span class="s1">'murnaghan'</span><span class="p">)</span>
<span class="n">eos_fit</span> <span class="o">=</span> <span class="n">eos</span><span class="o">.</span><span class="n">fit</span><span class="p">(</span><span class="n">volumes</span><span class="p">,</span> <span class="n">energies</span><span class="p">)</span>
<span class="n">eos_fit</span><span class="o">.</span><span class="n">plot</span><span class="p">()</span>
</pre></div>
</div>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>eos_name</strong> (<em>str</em>) – Type of EOS to fit.</p>
</dd>
</dl>
<dl class="py attribute">
<dt id="pymatgen.analysis.eos.EOS.MODELS">
<code class="sig-name descname">MODELS</code><em class="property"> = {'birch': <class 'pymatgen.analysis.eos.Birch'>, 'birch_murnaghan': <class 'pymatgen.analysis.eos.BirchMurnaghan'>, 'deltafactor': <class 'pymatgen.analysis.eos.DeltaFactor'>, 'murnaghan': <class 'pymatgen.analysis.eos.Murnaghan'>, 'numerical_eos': <class 'pymatgen.analysis.eos.NumericalEOS'>, 'pourier_tarantola': <class 'pymatgen.analysis.eos.PourierTarantola'>, 'vinet': <class 'pymatgen.analysis.eos.Vinet'>}</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.MODELS" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOS.fit">
<code class="sig-name descname">fit</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L630-L643"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.fit" title="Permalink to this definition">¶</a></dt>
<dd><p>Fit energies as function of volumes.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/np.array</em>) – </p></li>
<li><p><strong>energies</strong> (<em>list/np.array</em>) – </p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>EOSBase object</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase">EOSBase</a></p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.EOSBase">
<em class="property">class </em><code class="sig-name descname">EOSBase</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L30-L285"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>Abstract class that must be subcalssed by all equation of state
implementations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.b0">
<em class="property">property </em><code class="sig-name descname">b0</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the bulk modulus.
Note: the units for the bulk modulus: unit of energy/unit of volume^3.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.b0_GPa">
<em class="property">property </em><code class="sig-name descname">b0_GPa</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0_GPa" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the bulk modulus in GPa.
Note: This assumes that the energy and volumes are in eV and Ang^3</p>
<blockquote>
<div><p>respectively</p>
</div></blockquote>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.b1">
<em class="property">property </em><code class="sig-name descname">b1</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b1" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the derivative of bulk modulus wrt pressure(dimensionless)</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.e0">
<em class="property">property </em><code class="sig-name descname">e0</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.e0" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the min energy.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.fit">
<code class="sig-name descname">fit</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L77-L93"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.fit" title="Permalink to this definition">¶</a></dt>
<dd><p>Do the fitting. Does least square fitting. If you want to use custom
fitting, must override this.</p>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.func">
<code class="sig-name descname">func</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volume</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L108-L119"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.func" title="Permalink to this definition">¶</a></dt>
<dd><p>The equation of state function with the paramters other than volume set
to the ones obtained from fitting.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>volume</strong> (<em>list/numpy.array</em>) – </p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>numpy.array</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.plot">
<code class="sig-name descname">plot</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">width</span><span class="o">=</span><span class="default_value">8</span></em>, <em class="sig-param"><span class="n">height</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">plt</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">dpi</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L179-L228"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot" title="Permalink to this definition">¶</a></dt>
<dd><p>Plot the equation of state.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>width</strong> (<em>float</em>) – Width of plot in inches. Defaults to 8in.</p></li>
<li><p><strong>height</strong> (<em>float</em>) – Height of plot in inches. Defaults to width *
golden ratio.</p></li>
<li><p><strong>plt</strong> (<em>matplotlib.pyplot</em>) – If plt is supplied, changes will be made
to an existing plot. Otherwise, a new plot will be created.</p></li>
<li><p><strong>dpi</strong> – </p></li>
<li><p><strong>kwargs</strong> (<em>dict</em>) – additional args fed to pyplot.plot.
supported keys: style, color, text, label</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Matplotlib plot object.</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.plot_ax">
<code class="sig-name descname">plot_ax</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/util/plotting.py#L230-L285"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot_ax" title="Permalink to this definition">¶</a></dt>
<dd><p>Plot the equation of state on axis <cite>ax</cite></p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ax</strong> – matplotlib <code class="xref py py-class docutils literal notranslate"><span class="pre">Axes</span></code> or None if a new figure should be created.</p></li>
<li><p><strong>fontsize</strong> – Legend fontsize.</p></li>
<li><p><strong>color</strong> (<em>str</em>) – plot color.</p></li>
<li><p><strong>label</strong> (<em>str</em>) – Plot label</p></li>
<li><p><strong>text</strong> (<em>str</em>) – Legend text (options)</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>Matplotlib figure object.</p>
</dd>
</dl>
<p>Keyword arguments controlling the display of the figure:</p>
<table class="docutils align-default">
<colgroup>
<col style="width: 23%" />
<col style="width: 77%" />
</colgroup>
<thead>
<tr class="row-odd"><th class="head"><p>kwargs</p></th>
<th class="head"><p>Meaning</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>title</p></td>
<td><p>Title of the plot (Default: None).</p></td>
</tr>
<tr class="row-odd"><td><p>show</p></td>
<td><p>True to show the figure (default: True).</p></td>
</tr>
<tr class="row-even"><td><p>savefig</p></td>
<td><p>“abc.png” or “abc.eps” to save the figure to a file.</p></td>
</tr>
<tr class="row-odd"><td><p>size_kwargs</p></td>
<td><p>Dictionary with options passed to fig.set_size_inches
e.g. size_kwargs=dict(w=3, h=4)</p></td>
</tr>
<tr class="row-even"><td><p>tight_layout</p></td>
<td><p>True to call fig.tight_layout (default: False)</p></td>
</tr>
<tr class="row-odd"><td><p>ax_grid</p></td>
<td><p>True (False) to add (remove) grid from all axes in fig.
Default: None i.e. fig is left unchanged.</p></td>
</tr>
<tr class="row-even"><td><p>ax_annotate</p></td>
<td><p>Add labels to subplots e.g. (a), (b).
Default: False</p></td>
</tr>
<tr class="row-odd"><td><p>fig_close</p></td>
<td><p>Close figure. Default: False.</p></td>
</tr>
</tbody>
</table>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.results">
<em class="property">property </em><code class="sig-name descname">results</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.results" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a summary dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>dict</p>
</dd>
</dl>
</dd></dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.EOSBase.v0">
<em class="property">property </em><code class="sig-name descname">v0</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.v0" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the minimum or the reference volume in Ang^3.</p>
</dd></dl>
</dd></dl>
<dl class="py exception">
<dt id="pymatgen.analysis.eos.EOSError">
<em class="property">exception </em><code class="sig-name descname">EOSError</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L646-L651"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSError" 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 class for EOS fitting.</p>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.Murnaghan">
<em class="property">class </em><code class="sig-name descname">Murnaghan</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L288-L302"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.Murnaghan" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>Murnaghan EOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.NumericalEOS">
<em class="property">class </em><code class="sig-name descname">NumericalEOS</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L464-L571"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.PolynomialEOS</span></code></a></p>
<p>A numerical EOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.NumericalEOS.fit">
<code class="sig-name descname">fit</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">min_ndata_factor</span><span class="o">=</span><span class="default_value">3</span></em>, <em class="sig-param"><span class="n">max_poly_order_factor</span><span class="o">=</span><span class="default_value">5</span></em>, <em class="sig-param"><span class="n">min_poly_order</span><span class="o">=</span><span class="default_value">2</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L469-L571"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS.fit" title="Permalink to this definition">¶</a></dt>
<dd><p>Fit the input data to the ‘numerical eos’, the equation of state employed
in the quasiharmonic Debye model described in the paper:
10.1103/PhysRevB.90.174107.</p>
<p>credits: Cormac Toher</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>min_ndata_factor</strong> (<em>int</em>) – <p>parameter that controls the minimum number
of data points that will be used for fitting.
minimum number of data points =</p>
<blockquote>
<div><p>total data points-2*min_ndata_factor</p>
</div></blockquote>
</p></li>
<li><p><strong>max_poly_order_factor</strong> (<em>int</em>) – <p>parameter that limits the max order
of the polynomial used for fitting.
max_poly_order = number of data points used for fitting -</p>
<blockquote>
<div><p>max_poly_order_factor</p>
</div></blockquote>
</p></li>
<li><p><strong>min_poly_order</strong> (<em>int</em>) – minimum order of the polynomial to be
considered for fitting.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.PolynomialEOS">
<em class="property">class </em><code class="sig-name descname">PolynomialEOS</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L379-L416"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>Derives from EOSBase. Polynomial based equations of states must subclass
this.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
<dl class="py method">
<dt id="pymatgen.analysis.eos.PolynomialEOS.fit">
<code class="sig-name descname">fit</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">order</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L388-L396"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS.fit" title="Permalink to this definition">¶</a></dt>
<dd><p>Do polynomial fitting and set the parameters. Uses numpy polyfit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>order</strong> (<em>int</em>) – order of the fit polynomial</p>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.PourierTarantola">
<em class="property">class </em><code class="sig-name descname">PourierTarantola</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L346-L358"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.PourierTarantola" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>PourierTarantola EOS</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
<dl class="py class">
<dt id="pymatgen.analysis.eos.Vinet">
<em class="property">class </em><code class="sig-name descname">Vinet</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">volumes</span></em>, <em class="sig-param"><span class="n">energies</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/analysis/eos.py#L361-L376"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.analysis.eos.Vinet" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.analysis.eos.EOSBase</span></code></a></p>
<p>Vinet EOS.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>volumes</strong> (<em>list/numpy.array</em>) – volumes in Ang^3</p></li>
<li><p><strong>energies</strong> (<em>list/numpy.array</em>) – energy in eV</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</div>
</div>
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