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2.0
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<span id="module-pseudo"></span><h1>pseudo<a class="headerlink" href="#pseudo" title="Permalink to this headline">¶</a></h1>
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<p>This module defines the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> parameters of the effective core potentials.</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-pseudo-arg-nucl-charge-remove">
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<code class="descname">nucl_charge_remove</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-nucl-charge-remove" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nuclear charges removed per atom</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-klocmax">
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<code class="descname">pseudo_klocmax</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-klocmax" title="Permalink to this definition">¶</a></dt>
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<dd><p>Maximum value of k for the local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-n-k">
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<code class="descname">pseudo_n_k</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-n-k" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of gaussians in the local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-v-k">
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<code class="descname">pseudo_v_k</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-v-k" title="Permalink to this definition">¶</a></dt>
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<dd><p>Coefficients in the local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-dz-k">
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<code class="descname">pseudo_dz_k</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-dz-k" title="Permalink to this definition">¶</a></dt>
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<dd><p>Exponents in the local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-lmax">
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<code class="descname">pseudo_lmax</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-lmax" title="Permalink to this definition">¶</a></dt>
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<dd><p>Maximum angular momentum</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-kmax">
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<code class="descname">pseudo_kmax</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-kmax" title="Permalink to this definition">¶</a></dt>
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<dd><p>Maximum number of functions in the non-local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-n-kl">
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<code class="descname">pseudo_n_kl</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-n-kl" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of functions in the non-local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-v-kl">
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<code class="descname">pseudo_v_kl</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-v-kl" title="Permalink to this definition">¶</a></dt>
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<dd><p>Coefficients in the non-local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-dz-kl">
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<code class="descname">pseudo_dz_kl</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-dz-kl" title="Permalink to this definition">¶</a></dt>
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<dd><p>Exponents in the non-local component</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-do-pseudo">
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<code class="descname">do_pseudo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-do-pseudo" title="Permalink to this definition">¶</a></dt>
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<dd><p>If <code class="xref std std-option docutils literal notranslate"><span class="pre">True</span></code>, pseudo-potentials are used.</p>
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<p>Default: False</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-grid-size">
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<code class="descname">pseudo_grid_size</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-grid-size" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nb of points of the grid for the QMC interfaces</p>
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<p>Default: 1000</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-pseudo-grid-rmax">
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<code class="descname">pseudo_grid_rmax</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-pseudo-grid-rmax" title="Permalink to this definition">¶</a></dt>
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<dd><p>R_max of the QMC grid</p>
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<p>Default: 10.0</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-ao-pseudo-grid">
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<code class="descname">ao_pseudo_grid</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-ao-pseudo-grid" title="Permalink to this definition">¶</a></dt>
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<dd><p>Grid for the QMC interface</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-pseudo-arg-mo-pseudo-grid">
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<code class="descname">mo_pseudo_grid</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-pseudo-arg-mo-pseudo-grid" title="Permalink to this definition">¶</a></dt>
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<dd><p>Grid for the QMC interface</p>
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</dd></dl>
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