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<div class="section" id="aux-quantities">
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<span id="module-aux-quantities"></span><h1>aux_quantities<a class="headerlink" href="#aux-quantities" title="Permalink to this headline">¶</a></h1>
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<p>This module contains some global variables (such as densities and energies)
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which are stored in the EZFIO folder in a different place than determinants.
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This is used in practice to store density matrices which can be obtained from
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any methods, as long as they are stored in the same MO basis which is used for
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the calculations. In <abbr title="Range Separated Density Functional Theory">RSDFT</abbr> calculations, this can be done to perform damping
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on the density in order to speed up convergence.</p>
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<p>The main providers of that module are:</p>
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<ul class="simple">
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<li><a class="reference internal" href="#cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo"><code class="xref std std-option docutils literal notranslate"><span class="pre">data_one_e_dm_alpha_mo</span></code></a> and <a class="reference internal" href="#cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo"><code class="xref std std-option docutils literal notranslate"><span class="pre">data_one_e_dm_beta_mo</span></code></a> which are the
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one-body alpha and beta densities which are necessary read from the EZFIO
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folder.</li>
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</ul>
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<p>Thanks to these providers you can use any density matrix that does not
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necessary corresponds to that of the current wave function.</p>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-aux-quantities-arg-data-energy-var">
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<code class="descname">data_energy_var</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-aux-quantities-arg-data-energy-var" title="Permalink to this definition">¶</a></dt>
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<dd><p>Variational energy computed with the wave function</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-aux-quantities-arg-data-energy-proj">
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<code class="descname">data_energy_proj</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-aux-quantities-arg-data-energy-proj" title="Permalink to this definition">¶</a></dt>
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<dd><p>Projected energy computed with the wave function</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo">
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<code class="descname">data_one_e_dm_alpha_mo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Alpha one body density matrix on the <abbr title="Molecular Orbital">MO</abbr> basis computed with the wave function</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo">
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<code class="descname">data_one_e_dm_beta_mo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Beta one body density matrix on the <abbr title="Molecular Orbital">MO</abbr> basis computed with the wave function</p>
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</dd></dl>
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