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<a href="../index.html" class="icon icon-home"> Quantum Package
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<div class="version">
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2.0
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<p class="caption"><span class="caption-text">Programmer's guide</span></p>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/benchmarks.html">Benchmarks</a></li>
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<li class="toctree-l1"><a class="reference internal" href="../appendix/research.html">Some research made with the <em>Quantum Package</em></a></li>
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<div class="section" id="cis">
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<span id="module-cis"></span><h1>cis<a class="headerlink" href="#cis" title="Permalink to this headline">¶</a></h1>
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<p>This module contains a CIS program.</p>
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<div class="section" id="the-user-point-of-view">
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<h2>The user point of view<a class="headerlink" href="#the-user-point-of-view" title="Permalink to this headline">¶</a></h2>
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<p>The <strong class="command">cis</strong> program performs the CI of the ROHF-like + all single excitations on top of it.
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This program can be very useful to :</p>
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<ul class="simple">
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<li><strong>Ground state calculations</strong>: generate a guess for the ground state wave function if one is not sure that the <code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code> program gave the lowest SCF solution. In combination with <code class="xref c c-func docutils literal notranslate"><span class="pre">save_natorb()</span></code> it can produce new <abbr title="Molecular Orbitals">MOs</abbr> in order to reperform an <code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code> optimization.</li>
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<li><strong>Excited states calculations</strong>: generate guess for all the <a class="reference internal" href="determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a> wave functions, that will be used by the <code class="xref c c-func docutils literal notranslate"><span class="pre">fci()</span></code> program.</li>
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</ul>
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<p>The main keywords/options to be used are:</p>
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<ul class="simple">
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-n-states"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">n_states</span></code></a> : number of states to consider for the <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> calculation</li>
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-s2-eig"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">s2_eig</span></code></a> : force all states to have the desired value of <span class="math notranslate nohighlight">\(S^2\)</span></li>
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<li><a class="reference internal" href="determinants.html#cmdoption-determinants-arg-expected-s2"><code class="xref std std-option docutils literal notranslate"><span class="pre">determinants</span> <span class="pre">expected_s2</span></code></a> : desired value of <span class="math notranslate nohighlight">\(S^2\)</span></li>
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</ul>
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</div>
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<div class="section" id="the-programmer-point-of-view">
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<h2>The programmer point of view<a class="headerlink" href="#the-programmer-point-of-view" title="Permalink to this headline">¶</a></h2>
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<p>This module have been built by setting the following rules:</p>
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<ul class="simple">
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<li>The only generator determinant is the Hartree-Fock (single-reference method)</li>
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<li>All generated singly excited determinants are included in the wave function (no perturbative
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selection)</li>
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</ul>
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<p>These rules are set in the <code class="docutils literal notranslate"><span class="pre">H_apply.irp.f</span></code> file.</p>
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</div>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-cis-arg-energy">
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<code class="descname">energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-cis-arg-energy" title="Permalink to this definition">¶</a></dt>
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<dd><p>Variational <abbr title="Configuration Interaction with Single Excitations">CIS</abbr> energy</p>
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</dd></dl>
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</div>
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<div class="section" id="programs">
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<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div><ul class="simple">
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<li><a class="reference internal" href="../programs/cis.html#cis"><span class="std std-ref">cis</span></a></li>
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</ul>
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</div></blockquote>
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</div>
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<div class="section" id="subroutines-functions">
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<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
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<dl class="function">
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<dt id="c.h_apply_cis:">
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<code class="descname">h_apply_cis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.h_apply_cis:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">h_apply.irp.f_shell_8</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">H_apply_cis</span><span class="p">()</span>
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</pre></div>
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</div>
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<p>Calls H_apply on the <abbr title="Hartree-Fock">HF</abbr> determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the <code class="docutils literal notranslate"><span class="pre">generate_h_apply</span></code> script.</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="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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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<li><a class="reference internal" href="bitmask.html#c.generators_bitmask" title="generators_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">generators_bitmask</span></code></a></li>
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<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
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<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>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="determinants.html#c.h_apply_buffer_allocated" title="h_apply_buffer_allocated"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_apply_buffer_allocated</span></code></a></li>
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<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>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_eig</span></code></li>
|
|
<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>
|
|
<li><a class="reference internal" href="bitmask.html#c.i_bitmask_gen" title="i_bitmask_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">i_bitmask_gen</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>
|
|
<li><a class="reference internal" href="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>
|
|
<li><a class="reference internal" href="generators_full.html#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>
|
|
<li><a class="reference internal" href="generators_full.html#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>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">build_fock_tmp()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">copy_h_apply_buffer_to_wf()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dsort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexc()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_monoexc()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wall_time()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Touches:</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="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>
|
|
<li><a class="reference internal" href="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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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>
|
|
<li><a class="reference internal" href="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>
|
|
<li><a class="reference internal" href="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>
|
|
</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>
|
|
<li><a class="reference internal" href="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>
|
|
<li><a class="reference internal" href="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>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.h_apply_cis_diexc:">
|
|
<code class="descname">h_apply_cis_diexc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.h_apply_cis_diexc:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">h_apply.irp.f_shell_8</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">H_apply_cis_diexc</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span> <span class="n">key_prev</span><span class="p">,</span> <span class="n">hole_1</span><span class="p">,</span><span class="n">particl_1</span><span class="p">,</span> <span class="n">hole_2</span><span class="p">,</span> <span class="n">particl_2</span><span class="p">,</span> <span class="n">fock_diag_tmp</span><span class="p">,</span> <span class="n">i_generator</span><span class="p">,</span> <span class="n">iproc_in</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexcp()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.h_apply_cis_diexcorg:">
|
|
<code class="descname">h_apply_cis_diexcorg:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.h_apply_cis_diexcorg:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">h_apply.irp.f_shell_8</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">H_apply_cis_diexcOrg</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span><span class="n">key_mask</span><span class="p">,</span><span class="n">hole_1</span><span class="p">,</span><span class="n">particl_1</span><span class="p">,</span><span class="n">hole_2</span><span class="p">,</span> <span class="n">particl_2</span><span class="p">,</span> <span class="n">fock_diag_tmp</span><span class="p">,</span> <span class="n">i_generator</span><span class="p">,</span> <span class="n">iproc_in</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexcp()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list_ab()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fill_h_apply_buffer_no_selection()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.h_apply_cis_diexcp:">
|
|
<code class="descname">h_apply_cis_diexcp:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.h_apply_cis_diexcp:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">h_apply.irp.f_shell_8</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">H_apply_cis_diexcP</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span> <span class="n">fs1</span><span class="p">,</span> <span class="n">fh1</span><span class="p">,</span> <span class="n">particl_1</span><span class="p">,</span> <span class="n">fs2</span><span class="p">,</span> <span class="n">fh2</span><span class="p">,</span> <span class="n">particl_2</span><span class="p">,</span> <span class="n">fock_diag_tmp</span><span class="p">,</span> <span class="n">i_generator</span><span class="p">,</span> <span class="n">iproc_in</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexc()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis_diexcorg()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.h_apply_cis_monoexc:">
|
|
<code class="descname">h_apply_cis_monoexc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.h_apply_cis_monoexc:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">h_apply.irp.f_shell_8</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">H_apply_cis_monoexc</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span> <span class="n">hole_1</span><span class="p">,</span><span class="n">particl_1</span><span class="p">,</span><span class="n">fock_diag_tmp</span><span class="p">,</span><span class="n">i_generator</span><span class="p">,</span><span class="n">iproc_in</span> <span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_apply_cis()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list_ab()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">fill_h_apply_buffer_no_selection()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
|
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<footer>
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