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<div class="section" id="generators-full">
<span id="module-generators-full"></span><h1>generators_full<a class="headerlink" href="#generators-full" title="Permalink to this headline"></a></h1>
<p>Module defining the generator determinants as all the determinants of the
variational space.</p>
<p>This module is intended to be included in the <code class="file docutils literal notranslate"><span class="pre">NEED</span></code> file to define
a full set of generators.</p>
<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.degree_max_generators">
<code class="descname">degree_max_generators</code><a class="headerlink" href="#c.degree_max_generators" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">degree_max_generators</span>
</pre></div>
</div>
<p>Max degree of excitation (respect to HF) of the generators</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
<li><a class="reference internal" href="#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.n_det_generators">
<code class="descname">n_det_generators</code><a class="headerlink" href="#c.n_det_generators" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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_det_generators</span>
</pre></div>
</div>
<p>For Single reference wave functions, the number of generators is 1 : the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<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>
<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="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>
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">threshold_generators</span></code></li>
</ul>
</td></tr></table>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.degree_max_generators" title="degree_max_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_generators</span></code></a></li>
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_f" title="pt2_f"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_f</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_j" title="pt2_j"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_j</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_n_tasks" title="pt2_n_tasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_tasks</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_u" title="pt2_u"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_u</span></code></a></li>
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.psi_coef_generators">
<code class="descname">psi_coef_generators</code><a class="headerlink" href="#c.psi_coef_generators" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_generators</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</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">psi_coef_generators</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
</pre></div>
</div>
<p>For Single reference wave functions, the generator is the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><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><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</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>
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</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.degree_max_generators" title="degree_max_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_generators</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.psi_coef_sorted_gen">
<code class="descname">psi_coef_sorted_gen</code><a class="headerlink" href="#c.psi_coef_sorted_gen" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</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">psi_coef_sorted_gen</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
</pre></div>
</div>
<p>For Single reference wave functions, the generator is the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</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.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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</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="cipsi.html#c.pt2_f" title="pt2_f"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_f</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.psi_det_generators">
<code class="descname">psi_det_generators</code><a class="headerlink" href="#c.psi_det_generators" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_generators</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</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">psi_coef_generators</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
</pre></div>
</div>
<p>For Single reference wave functions, the generator is the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><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><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</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>
<li><a class="reference internal" href="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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</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.degree_max_generators" title="degree_max_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_generators</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.psi_det_sorted_gen">
<code class="descname">psi_det_sorted_gen</code><a class="headerlink" href="#c.psi_det_sorted_gen" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</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">psi_coef_sorted_gen</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
</pre></div>
</div>
<p>For Single reference wave functions, the generator is the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</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.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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</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="cipsi.html#c.pt2_f" title="pt2_f"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_f</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.psi_det_sorted_gen_order">
<code class="descname">psi_det_sorted_gen_order</code><a class="headerlink" href="#c.psi_det_sorted_gen_order" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</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">psi_coef_sorted_gen</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_gen_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
</pre></div>
</div>
<p>For Single reference wave functions, the generator is the
Hartree-Fock determinant</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</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.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>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</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="cipsi.html#c.pt2_f" title="pt2_f"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_f</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_n_teeth" title="pt2_n_teeth"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_n_teeth</span></code></a></li>
</ul>
</td><td><ul class="simple">
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.select_max">
<code class="descname">select_max</code><a class="headerlink" href="#c.select_max" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">select_max</span> <span class="p">(</span><span class="n">size_select_max</span><span class="p">)</span>
</pre></div>
</div>
<p>Memo to skip useless selectors</p>
<p>Needs:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.size_select_max" title="size_select_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">size_select_max</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
<dl class="var">
<dt id="c.size_select_max">
<code class="descname">size_select_max</code><a class="headerlink" href="#c.size_select_max" title="Permalink to this definition"></a></dt>
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">generators_full/generators.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">size_select_max</span>
</pre></div>
</div>
<p>Size of the select_max array</p>
<p>Needed by:</p>
<table class="hlist"><tr><td><ul class="simple">
<li><a class="reference internal" href="#c.select_max" title="select_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">select_max</span></code></a></li>
</ul>
</td><td><ul class="simple">
</ul>
</td><td><ul class="simple">
</ul>
</td></tr></table>
</dd></dl>
</div>
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