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<div class="section" id="iterations">
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<span id="module-iterations"></span><h1>iterations<a class="headerlink" href="#iterations" title="Permalink to this headline">¶</a></h1>
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<p>Module which saves the computed energies for an extrapolation to
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the <abbr title="Full Configuration Interaction">FCI</abbr> limit.</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-iterations-arg-n-iter">
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<code class="descname">n_iter</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-iterations-arg-n-iter" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of saved iterations</p>
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<p>Default: 1</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-iterations-arg-n-det-iterations">
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<code class="descname">n_det_iterations</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-iterations-arg-n-det-iterations" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of determinants at each iteration</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-iterations-arg-energy-iterations">
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<code class="descname">energy_iterations</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-iterations-arg-energy-iterations" title="Permalink to this definition">¶</a></dt>
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<dd><p>The variational energy at each iteration</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-iterations-arg-pt2-iterations">
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<code class="descname">pt2_iterations</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-iterations-arg-pt2-iterations" title="Permalink to this definition">¶</a></dt>
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<dd><p>The <abbr title="Second order perturbative correction">PT2</abbr> correction at each iteration</p>
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</dd></dl>
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</div>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.extrapolated_energy">
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<code class="descname">extrapolated_energy</code><a class="headerlink" href="#c.extrapolated_energy" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">iterations/iterations.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">extrapolated_energy</span> <span class="p">(</span><span class="n">N_iter</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Extrapolated energy, using E_var = f(PT2) where PT2=0</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.n_iter">
|
||
|
|
<code class="descname">n_iter</code><a class="headerlink" href="#c.n_iter" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">iterations/io.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_iter</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>number of iterations</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.output_wall_time_0" title="output_wall_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_wall_time_0</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.extrapolated_energy" title="extrapolated_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolated_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<div class="section" id="subroutines-functions">
|
||
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.print_extrapolated_energy:">
|
||
|
|
<code class="descname">print_extrapolated_energy:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_extrapolated_energy:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">iterations/print_extrapolation.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_extrapolated_energy</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Print the extrapolated energy in the output</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.extrapolated_energy" title="extrapolated_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolated_energy</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.print_summary:">
|
||
|
|
<code class="descname">print_summary:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_summary:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">iterations/print_summary.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">print_summary</span><span class="p">(</span><span class="n">e_</span><span class="p">,</span><span class="n">pt2_</span><span class="p">,</span><span class="n">error_</span><span class="p">,</span><span class="n">variance_</span><span class="p">,</span><span class="n">norm_</span><span class="p">,</span><span class="n">n_det_</span><span class="p">,</span><span class="n">n_occ_pattern_</span><span class="p">,</span><span class="n">n_st</span><span class="p">,</span><span class="n">s2_</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Print the extrapolated energy in the output</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.save_iterations:">
|
||
|
|
<code class="descname">save_iterations:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_iterations:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">iterations/iterations.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_iterations</span><span class="p">(</span><span class="n">e_</span><span class="p">,</span> <span class="n">pt2_</span><span class="p">,</span><span class="n">n_</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Update the energy in the EZFIO file.</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.n_iter" title="n_iter"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_iter</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_iterations</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_iterations</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_iterations</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_iterations_energy_iterations()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_iterations_n_det_iterations()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_iterations_n_iter()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_iterations_pt2_iterations()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
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|
||
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