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2.0
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<div class="section" id="fci">
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<span id="module-fci"></span><h1>fci<a class="headerlink" href="#fci" title="Permalink to this headline">¶</a></h1>
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<p><abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr> algorithm in the full configuration interaction space.</p>
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<div class="section" id="the-user-point-of-view">
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<h2>The user point of view<a class="headerlink" href="#the-user-point-of-view" title="Permalink to this headline">¶</a></h2>
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<ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fci()</span></code> performs <abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr> calculations using a stochastic scheme for both the selection and the <abbr title="Second order perturbative correction">PT2</abbr> contribution,</li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2()</span></code> computes the <abbr title="Second order perturbative correction">PT2</abbr> contribution using the wave function stored in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>
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database.</li>
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</ul>
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<p>The main keywords/options for this module are:</p>
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<ul class="simple">
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-n-det-max"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_det_max</span></code></a> : maximum number of Slater determinants in the CIPSI wave function. The <strong class="command">fci</strong> program will stop when the size of the CIPSI wave function will exceed <a class="reference internal" href="determinants.html#cmdoption-determinants-arg-n-det-max"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_det_max</span></code></a>.</li>
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<li><a class="reference internal" href="perturbation.html#cmdoption-perturbation-arg-pt2-max"><code class="xref std std-option docutils literal notranslate"><span class="pre">perturbation</span> <span class="pre">pt2_max</span></code></a> : absolute value of the <abbr title="Second order perturbative correction">PT2</abbr> to stop the CIPSI calculation. Once the <abbr title="Second order perturbative correction">PT2</abbr> <span class="math notranslate nohighlight">\(<\)</span> <a class="reference internal" href="perturbation.html#cmdoption-perturbation-arg-pt2-max"><code class="xref std std-option docutils literal notranslate"><span class="pre">perturbation</span> <span class="pre">pt2_max</span></code></a>, the CIPSI calculation stops.</li>
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a> : number of states to consider in the CIPSI calculation.</li>
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-read-wf"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">read_wf</span></code></a> : if False, starts with a ROHF-like determinant, if True, starts with the current wave function(s) stored in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> folder.</li>
|
||
|
|
</ul>
|
||
|
|
<div class="admonition note">
|
||
|
|
<p class="first admonition-title">Note</p>
|
||
|
|
<p class="last">For a multi-state calculation, it is recommended to start with <code class="xref c c-func docutils literal notranslate"><span class="pre">cis()</span></code> or <code class="xref c c-func docutils literal notranslate"><span class="pre">cisd()</span></code>
|
||
|
|
wave functions as a guess.</p>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-s2-eig"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">s2_eig</span></code></a> : if True, systematically add all the determinants needed to have a pure value of <span class="math notranslate nohighlight">\(S^2\)</span>. Also, if True, it tracks only the states having the good <a class="reference internal" href="determinants.html#cmdoption-determinants-arg-expected-s2"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">expected_s2</span></code></a>.</li>
|
||
|
|
</ul>
|
||
|
|
<div class="admonition note">
|
||
|
|
<p class="first admonition-title">Note</p>
|
||
|
|
<p class="last">For a multi-state calculation, it is recommended to start with <code class="xref c c-func docutils literal notranslate"><span class="pre">cis()</span></code> or <code class="xref c c-func docutils literal notranslate"><span class="pre">cisd()</span></code>
|
||
|
|
wave functions as a guess.</p>
|
||
|
|
</div>
|
||
|
|
<ul class="simple">
|
||
|
|
<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-expected-s2"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">expected_s2</span></code></a> : expected value of <span class="math notranslate nohighlight">\(S^2\)</span> for the desired spin multiplicity.</li>
|
||
|
|
</ul>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="the-programmer-point-of-view">
|
||
|
|
<h2>The programmer point of view<a class="headerlink" href="#the-programmer-point-of-view" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<p>This module have been created with the <span class="xref std std-ref">cipsi</span> module.</p>
|
||
|
|
<div class="admonition seealso">
|
||
|
|
<p class="first admonition-title">See also</p>
|
||
|
|
<p class="last">The documentation of the <span class="xref std std-ref">cipsi</span> module.</p>
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="ezfio-parameters">
|
||
|
|
<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="option">
|
||
|
|
<dt id="cmdoption-fci-arg-energy">
|
||
|
|
<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-fci-arg-energy" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>Calculated Selected <abbr title="Full Configuration Interaction">FCI</abbr> energy</p>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="option">
|
||
|
|
<dt id="cmdoption-fci-arg-energy-pt2">
|
||
|
|
<code class="descname">energy_pt2</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-fci-arg-energy-pt2" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>Calculated <abbr title="Full Configuration Interaction">FCI</abbr> energy + <abbr title="Second order perturbative correction">PT2</abbr></p>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<div class="section" id="programs">
|
||
|
|
<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<blockquote>
|
||
|
|
<div><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="../programs/fci.html#fci"><span class="std std-ref">fci</span></a></li>
|
||
|
|
<li><a class="reference internal" href="../programs/pt2.html#pt2"><span class="std std-ref">pt2</span></a></li>
|
||
|
|
</ul>
|
||
|
|
</div></blockquote>
|
||
|
|
</div>
|
||
|
|
<div class="section" id="providers">
|
||
|
|
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.do_ddci">
|
||
|
|
<code class="descname">do_ddci</code><a class="headerlink" href="#c.do_ddci" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fci/class.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">do_only_1h1p</span>
|
||
|
|
<span class="n">logical</span> <span class="p">::</span> <span class="n">do_ddci</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>In the FCI case, all those are always false</p>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.do_only_1h1p">
|
||
|
|
<code class="descname">do_only_1h1p</code><a class="headerlink" href="#c.do_only_1h1p" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fci/class.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">do_only_1h1p</span>
|
||
|
|
<span class="n">logical</span> <span class="p">::</span> <span class="n">do_ddci</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>In the FCI case, all those are always false</p>
|
||
|
|
</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.save_energy:">
|
||
|
|
<code class="descname">save_energy:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_energy:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">fci/save_energy.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_energy</span><span class="p">(</span><span class="n">E</span><span class="p">,</span><span class="n">pt2</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Saves the energy in <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>.</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">n_states</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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>
|
||
|
|
<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_fci_energy()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_fci_energy_pt2()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
</div>
|
||
|
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|
||
|
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|
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|
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<a href="generators_cas.html" class="btn btn-neutral float-right" title="generators_cas" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="ezfio_files.html" class="btn btn-neutral" title="ezfio_files" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<div role="contentinfo">
|
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|
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<p>
|
||
|
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© Copyright 2018, A. Scemama, E. Giner
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