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<div class="section" id="selectors-utils">
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<span id="module-selectors-utils"></span><h1>selectors_utils<a class="headerlink" href="#selectors-utils" title="Permalink to this headline">¶</a></h1>
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<p>Helper functions for selectors.</p>
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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.coef_hf_selector">
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<code class="descname">coef_hf_selector</code><a class="headerlink" href="#c.coef_hf_selector" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.irp.f</span></code></p>
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<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">coef_hf_selector</span>
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<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
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<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</span>
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<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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
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<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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
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<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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
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<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
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<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
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</pre></div>
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</div>
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<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
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for the all the double excitations in the selectors determinants.</p>
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<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
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<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
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<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.delta_e_per_selector">
|
||
|
|
<code class="descname">delta_e_per_selector</code><a class="headerlink" href="#c.delta_e_per_selector" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.double_index_selectors">
|
||
|
|
<code class="descname">double_index_selectors</code><a class="headerlink" href="#c.double_index_selectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">allocatable</span> <span class="p">::</span> <span class="n">exc_degree_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">double_index_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_double_selectors</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Degree of excitation respect to Hartree Fock for the wave function
|
||
|
|
for the all the selectors determinants.</p>
|
||
|
|
<p>double_index_selectors = list of the index of the double excitations</p>
|
||
|
|
<p>n_double_selectors = number of double excitations in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</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.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</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.e_corr_double_only">
|
||
|
|
<code class="descname">e_corr_double_only</code><a class="headerlink" href="#c.e_corr_double_only" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.e_corr_per_selectors">
|
||
|
|
<code class="descname">e_corr_per_selectors</code><a class="headerlink" href="#c.e_corr_per_selectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.e_corr_second_order">
|
||
|
|
<code class="descname">e_corr_second_order</code><a class="headerlink" href="#c.e_corr_second_order" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.exc_degree_per_selectors">
|
||
|
|
<code class="descname">exc_degree_per_selectors</code><a class="headerlink" href="#c.exc_degree_per_selectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">allocatable</span> <span class="p">::</span> <span class="n">exc_degree_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">double_index_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_double_selectors</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Degree of excitation respect to Hartree Fock for the wave function
|
||
|
|
for the all the selectors determinants.</p>
|
||
|
|
<p>double_index_selectors = list of the index of the double excitations</p>
|
||
|
|
<p>n_double_selectors = number of double excitations in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</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.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</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.i_h_hf_per_selectors">
|
||
|
|
<code class="descname">i_h_hf_per_selectors</code><a class="headerlink" href="#c.i_h_hf_per_selectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.inv_selectors_coef_hf">
|
||
|
|
<code class="descname">inv_selectors_coef_hf</code><a class="headerlink" href="#c.inv_selectors_coef_hf" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.inv_selectors_coef_hf_squared">
|
||
|
|
<code class="descname">inv_selectors_coef_hf_squared</code><a class="headerlink" href="#c.inv_selectors_coef_hf_squared" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">coef_hf_selector</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">inv_selectors_coef_hf_squared</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">e_corr_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">i_h_hf_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">delta_e_per_selector</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_double_only</span>
|
||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">e_corr_second_order</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||
|
|
for the all the double excitations in the selectors determinants.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = <span class="math notranslate nohighlight">\(\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)\)</span> if <span class="math notranslate nohighlight">\(| D_i \rangle\)</span> is a double excitation.</p>
|
||
|
|
<p>E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation</p>
|
||
|
|
<p>coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.exc_degree_per_selectors" title="exc_degree_per_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">exc_degree_per_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="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>
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.n_double_selectors">
|
||
|
|
<code class="descname">n_double_selectors</code><a class="headerlink" href="#c.n_double_selectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/e_corr_selectors.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">allocatable</span> <span class="p">::</span> <span class="n">exc_degree_per_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</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">double_index_selectors</span> <span class="p">(</span><span class="n">N_det_selectors</span><span class="p">)</span>
|
||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_double_selectors</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Degree of excitation respect to Hartree Fock for the wave function
|
||
|
|
for the all the selectors determinants.</p>
|
||
|
|
<p>double_index_selectors = list of the index of the double excitations</p>
|
||
|
|
<p>n_double_selectors = number of double excitations in the selectors determinants</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</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.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</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_selectors_coef_transp">
|
||
|
|
<code class="descname">psi_selectors_coef_transp</code><a class="headerlink" href="#c.psi_selectors_coef_transp" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/selectors.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">psi_selectors_coef_transp</span> <span class="p">(</span><span class="n">N_states</span><span class="p">,</span><span class="n">psi_selectors_size</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Transposed psi_selectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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><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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.psi_selectors_size" title="psi_selectors_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_size</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.psi_selectors_diag_h_mat">
|
||
|
|
<code class="descname">psi_selectors_diag_h_mat</code><a class="headerlink" href="#c.psi_selectors_diag_h_mat" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/selectors.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">psi_selectors_diag_h_mat</span> <span class="p">(</span><span class="n">psi_selectors_size</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Diagonal elements of the H matrix for each selectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="electrons.html#c.elec_num" title="elec_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_num</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="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="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.psi_selectors_size" title="psi_selectors_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_size</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="bitmask.html#c.ref_bitmask" title="ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.psi_selectors_size">
|
||
|
|
<code class="descname">psi_selectors_size</code><a class="headerlink" href="#c.psi_selectors_size" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/selectors.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">psi_selectors_size</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><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">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.psi_selectors_coef_transp" title="psi_selectors_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_coef_transp</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.psi_selectors_diag_h_mat" title="psi_selectors_diag_h_mat"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors_diag_h_mat</span></code></a></li>
|
||
|
|
</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.zmq_get_n_det_generators:">
|
||
|
|
<code class="descname">zmq_get_n_det_generators:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_det_generators:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/zmq.irp.f_template_102</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">zmq_get_N_det_generators</span><span class="p">(</span><span class="n">zmq_to_qp_run_socket</span><span class="p">,</span> <span class="n">worker_id</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Get N_det_generators from the qp_run scheduler</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="generators_full.html#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>
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||
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</ul>
|
||
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</td><td><ul class="simple">
|
||
|
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<li><a class="reference internal" href="zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
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||
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</ul>
|
||
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</td><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>
|
||
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</ul>
|
||
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</td></tr></table>
|
||
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</dd></dl>
|
||
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|
||
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<dl class="function">
|
||
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<dt id="c.zmq_get_n_det_selectors:">
|
||
|
|
<code class="descname">zmq_get_n_det_selectors:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_det_selectors:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/zmq.irp.f_template_102</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">zmq_get_N_det_selectors</span><span class="p">(</span><span class="n">zmq_to_qp_run_socket</span><span class="p">,</span> <span class="n">worker_id</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Get N_det_selectors from the qp_run scheduler</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
|
||
|
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</ul>
|
||
|
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</td><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>
|
||
|
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</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.zmq_put_n_det_generators:">
|
||
|
|
<code class="descname">zmq_put_n_det_generators:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_det_generators:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/zmq.irp.f_template_102</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">zmq_put_N_det_generators</span><span class="p">(</span><span class="n">zmq_to_qp_run_socket</span><span class="p">,</span><span class="n">worker_id</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Put N_det_generators on the qp_run scheduler</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="generators_full.html#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">
|
||
|
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<li><a class="reference internal" href="zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
|
||
|
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</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.zmq_put_n_det_selectors:">
|
||
|
|
<code class="descname">zmq_put_n_det_selectors:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_det_selectors:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">selectors_utils/zmq.irp.f_template_102</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">zmq_put_N_det_selectors</span><span class="p">(</span><span class="n">zmq_to_qp_run_socket</span><span class="p">,</span><span class="n">worker_id</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Put N_det_selectors on the qp_run scheduler</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<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>
|
||
|
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</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
|
||
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</ul>
|
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</td><td><ul class="simple">
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</ul>
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