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2.0
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<div class="section" id="fci">
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<span id="id1"></span><h1>fci<a class="headerlink" href="#fci" title="Permalink to this headline">¶</a></h1>
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<blockquote>
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<div><p>Selected Full Configuration Interaction with stochastic selection
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and PT2.</p>
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<p>This program performs a <abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr>-like selected <abbr title="Configuration Interaction">CI</abbr> using a
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stochastic scheme for both the selection of the important Slater
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determinants and the computation of the <abbr title="Second order perturbative correction">PT2</abbr> correction. This
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<abbr title="Configuration Interaction using a Perturbative Selection">CIPSI</abbr>-like algorithm will be performed for the lowest states of
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the variational space (see <a class="reference internal" href="../modules/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>). The
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<abbr title="Full Configuration Interaction">FCI</abbr> program will stop when reaching at least one the two following
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conditions:</p>
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<ul class="simple">
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<li>number of Slater determinants > <a class="reference internal" href="../modules/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><abbr title="Second order perturbative correction">PT2</abbr> < <a class="reference internal" href="../modules/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></li>
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</ul>
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<p>The following other options can be of interest:</p>
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<dl class="docutils">
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<dt><a class="reference internal" href="../modules/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></dt>
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<dd>When set to <code class="docutils literal notranslate"><span class="pre">false</span></code>, the program starts with a ROHF-like Slater
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determinant as a guess wave function. When set to <code class="docutils literal notranslate"><span class="pre">true</span></code>, the
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program starts with the wave function(s) stored in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>
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directory as guess wave function(s).</dd>
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<dt><a class="reference internal" href="../modules/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></dt>
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<dd>When set to <code class="docutils literal notranslate"><span class="pre">true</span></code>, the selection will systematically add all the
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necessary Slater determinants in order to have a pure spin wave
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function with an <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span> value corresponding to
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<a class="reference internal" href="../modules/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>.</dd>
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</dl>
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<p>For excited states calculations, it is recommended to start with
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<span class="xref std std-ref">.cis.</span> or <span class="xref std std-ref">.cisd.</span> guess wave functions, eventually in
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a restricted set of <abbr title="Molecular Orbitals">MOs</abbr>, and to set <a class="reference internal" href="../modules/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>
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to <code class="docutils literal notranslate"><span class="pre">true</span></code>.</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/zmq.html#c.is_zmq_slave" title="is_zmq_slave"><code class="xref c c-data docutils literal notranslate"><span class="pre">is_zmq_slave</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pt2</span></code></li>
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<li><a class="reference internal" href="../modules/mo_two_e_ints.html#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_slave_cipsi()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
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</ul>
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</td></tr></table>
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<p>Touches:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
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<li><a class="reference internal" href="../modules/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>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_occ_pattern" title="psi_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">distributed_davidson</span></code></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_sorted_bit" title="psi_det_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_bit</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_det_sorted_bit" title="psi_det_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_bit</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="../modules/determinants.html#c.psi_occ_pattern" title="psi_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern</span></code></a></li>
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_e0_denominator" title="pt2_e0_denominator"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_e0_denominator</span></code></a></li>
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<li><a class="reference internal" href="../modules/cipsi.html#c.pt2_stoch_istate" title="pt2_stoch_istate"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_stoch_istate</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
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<li><a class="reference internal" href="../modules/determinants.html#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
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