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<li>determinants</li>
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<div class="section" id="determinants">
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<span id="module-determinants"></span><h1>determinants<a class="headerlink" href="#determinants" title="Permalink to this headline">¶</a></h1>
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<p>Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis.</p>
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<p>The main providers for this module are:</p>
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<ul class="simple">
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<li><a class="reference internal" href="#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 be computed</li>
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<li><a class="reference internal" href="#cmdoption-determinants-arg-psi-det"><code class="xref std std-option docutils literal notranslate"><span class="pre">psi_det</span></code></a>: list of determinants in the wave function used in many routines/providers of the <em>Quantum Package</em>.</li>
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<li><a class="reference internal" href="#cmdoption-determinants-arg-psi-coef"><code class="xref std std-option docutils literal notranslate"><span class="pre">psi_coef</span></code></a>: list of coefficients, for all <a class="reference internal" href="#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> states, and all determinants.</li>
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</ul>
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<p>The main routines for this module are:</p>
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<ul class="simple">
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">i_H_j</span></code>: computes the Hamiltonian matrix element between two arbitrary Slater determinants.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">i_H_j_s2</span></code>: computes the Hamiltonian and (<span class="math notranslate nohighlight">\(S^2\)</span>) matrix element between two arbitrary Slater determinants.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">i_H_j_verbose</span></code>: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">i_H_psi</span></code>: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants.</li>
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</ul>
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<p>For an example of how to use these routines and providers, take a look at <code class="file docutils literal notranslate"><span class="pre">example.irp.f</span></code>.</p>
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|
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<div class="section" id="ezfio-parameters">
|
|||
|
|
<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-det-max">
|
|||
|
|
<code class="descname">n_det_max</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-det-max" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Maximum number of determinants in the wave function</p>
|
|||
|
|
<p>Default: 1000000</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-det-print-wf">
|
|||
|
|
<code class="descname">n_det_print_wf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-det-print-wf" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Maximum number of determinants to be printed with the program print_wf</p>
|
|||
|
|
<p>Default: 10000</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-det-max-full">
|
|||
|
|
<code class="descname">n_det_max_full</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-det-max-full" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Maximum number of determinants where <span class="math notranslate nohighlight">\(\hat H\)</span> is fully diagonalized</p>
|
|||
|
|
<p>Default: 1000</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-states">
|
|||
|
|
<code class="descname">n_states</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-states" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Number of states to consider</p>
|
|||
|
|
<p>Default: 1</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-read-wf">
|
|||
|
|
<code class="descname">read_wf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-read-wf" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>If <code class="docutils literal notranslate"><span class="pre">true</span></code>, read the wave function from the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Default: False</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-s2-eig">
|
|||
|
|
<code class="descname">s2_eig</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-s2-eig" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Force the wave function to be an eigenfunction of <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span></p>
|
|||
|
|
<p>Default: True</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-used-weight">
|
|||
|
|
<code class="descname">used_weight</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-used-weight" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))</p>
|
|||
|
|
<p>Default: 1</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-threshold-generators">
|
|||
|
|
<code class="descname">threshold_generators</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-threshold-generators" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Thresholds on generators (fraction of the square of the norm)</p>
|
|||
|
|
<p>Default: 0.99</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-int">
|
|||
|
|
<code class="descname">n_int</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-int" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Number of integers required to represent bitstrings (set in module <span class="xref std std-ref">bitmask</span>)</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-bit-kind">
|
|||
|
|
<code class="descname">bit_kind</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-bit-kind" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>(set in module <span class="xref std std-ref">bitmask</span>)</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-mo-label">
|
|||
|
|
<code class="descname">mo_label</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-mo-label" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Label of the <abbr title="Molecular Orbitals">MOs</abbr> on which the determinants are expressed</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-n-det">
|
|||
|
|
<code class="descname">n_det</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-n-det" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Number of determinants in the current wave function</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-psi-coef">
|
|||
|
|
<code class="descname">psi_coef</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-psi-coef" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Coefficients of the wave function</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-psi-det">
|
|||
|
|
<code class="descname">psi_det</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-psi-det" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Determinants of the variational space</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-expected-s2">
|
|||
|
|
<code class="descname">expected_s2</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-expected-s2" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Expected value of <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span></p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-target-energy">
|
|||
|
|
<code class="descname">target_energy</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-target-energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Energy that should be obtained when truncating the wave function (optional)</p>
|
|||
|
|
<p>Default: 0.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="option">
|
|||
|
|
<dt id="cmdoption-determinants-arg-state-average-weight">
|
|||
|
|
<code class="descname">state_average_weight</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-determinants-arg-state-average-weight" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>Weight of the states in state-average calculations.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
</div>
|
|||
|
|
<div class="section" id="providers">
|
|||
|
|
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.abs_psi_coef_max">
|
|||
|
|
<code class="descname">abs_psi_coef_max</code><a class="headerlink" href="#c.abs_psi_coef_max" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_coef_max</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_min</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_max</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_min</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Max and min values of the coefficients</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.abs_psi_coef_min">
|
|||
|
|
<code class="descname">abs_psi_coef_min</code><a class="headerlink" href="#c.abs_psi_coef_min" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_coef_max</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_min</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_max</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_min</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Max and min values of the coefficients</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.barycentric_electronic_energy">
|
|||
|
|
<code class="descname">barycentric_electronic_energy</code><a class="headerlink" href="#c.barycentric_electronic_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/energy.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">barycentric_electronic_energy</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(E_n = \sum_i {c_i^{(n)}}^2 H_{ii}\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_e0_denominator" title="pt2_e0_denominator"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_e0_denominator</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.c0_weight">
|
|||
|
|
<code class="descname">c0_weight</code><a class="headerlink" href="#c.c0_weight" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">c0_weight</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Weight of the states in the selection : <span class="math notranslate nohighlight">\(\frac{1}{c_0^2}\)</span> .</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</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="cipsi.html#c.selection_weight" title="selection_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.det_alpha_norm">
|
|||
|
|
<code class="descname">det_alpha_norm</code><a class="headerlink" href="#c.det_alpha_norm" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">det_alpha_norm</span> <span class="p">(</span><span class="n">N_det_alpha_unique</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">det_beta_norm</span> <span class="p">(</span><span class="n">N_det_beta_unique</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Norm of the <span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> spin determinants in the wave function:</p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(||D_\alpha||_i = \sum_j C_{ij}^2\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.det_beta_norm">
|
|||
|
|
<code class="descname">det_beta_norm</code><a class="headerlink" href="#c.det_beta_norm" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">det_alpha_norm</span> <span class="p">(</span><span class="n">N_det_alpha_unique</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">det_beta_norm</span> <span class="p">(</span><span class="n">N_det_beta_unique</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Norm of the <span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> spin determinants in the wave function:</p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(||D_\alpha||_i = \sum_j C_{ij}^2\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.det_to_occ_pattern">
|
|||
|
|
<code class="descname">det_to_occ_pattern</code><a class="headerlink" href="#c.det_to_occ_pattern" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.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">det_to_occ_pattern</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the index of the occupation pattern for each determinant</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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="#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>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.diag_algorithm">
|
|||
|
|
<code class="descname">diag_algorithm</code><a class="headerlink" href="#c.diag_algorithm" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">64</span><span class="p">)</span> <span class="p">::</span> <span class="n">diag_algorithm</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Diagonalization algorithm (Davidson or Lapack)</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_max_full</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.diagonal_h_matrix_on_psi_det">
|
|||
|
|
<code class="descname">diagonal_h_matrix_on_psi_det</code><a class="headerlink" href="#c.diagonal_h_matrix_on_psi_det" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/energy.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">diagonal_h_matrix_on_psi_det</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Diagonal of the Hamiltonian ordered as psi_det</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="#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="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="#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="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="#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>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.barycentric_electronic_energy" title="barycentric_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">barycentric_electronic_energy</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.double_exc_bitmask">
|
|||
|
|
<code class="descname">double_exc_bitmask</code><a class="headerlink" href="#c.double_exc_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">double_exc_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">4</span><span class="p">,</span><span class="n">N_double_exc_bitmasks</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1</p>
|
|||
|
|
<p>double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1</p>
|
|||
|
|
<p>double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2</p>
|
|||
|
|
<p>double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2</p>
|
|||
|
|
<p>for a given couple of hole/particle excitations i.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_double_exc_bitmasks" title="n_double_exc_bitmasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_double_exc_bitmasks</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.expected_s2">
|
|||
|
|
<code class="descname">expected_s2</code><a class="headerlink" href="#c.expected_s2" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.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">expected_s2</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Expected value of <span class="math notranslate nohighlight">\(\widehat{S^2}\)</span> : S*(S+1)</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
</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="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.fock_operator_closed_shell_ref_bitmask">
|
|||
|
|
<code class="descname">fock_operator_closed_shell_ref_bitmask</code><a class="headerlink" href="#c.fock_operator_closed_shell_ref_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/single_excitations.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">fock_operator_closed_shell_ref_bitmask</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</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.full_ijkl_bitmask" title="full_ijkl_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask</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>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<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>
|
|||
|
|
</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="#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.fock_wee_closed_shell">
|
|||
|
|
<code class="descname">fock_wee_closed_shell</code><a class="headerlink" href="#c.fock_wee_closed_shell" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/mono_excitations_bielec.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">fock_wee_closed_shell</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</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.full_ijkl_bitmask" title="full_ijkl_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask</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_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>
|
|||
|
|
<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>
|
|||
|
|
</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="#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.h_apply_buffer_allocated">
|
|||
|
|
<code class="descname">h_apply_buffer_allocated</code><a class="headerlink" href="#c.h_apply_buffer_allocated" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">h_apply_buffer_allocated</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">omp_lock_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">h_apply_buffer_lock</span> <span class="p">(</span><span class="mi">64</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">nproc</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|||
|
|
Uninitialized. Filled by H_apply subroutines.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.h_apply_buffer_lock">
|
|||
|
|
<code class="descname">h_apply_buffer_lock</code><a class="headerlink" href="#c.h_apply_buffer_lock" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">h_apply_buffer_allocated</span>
|
|||
|
|
<span class="n">integer</span><span class="p">(</span><span class="n">omp_lock_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">h_apply_buffer_lock</span> <span class="p">(</span><span class="mi">64</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">nproc</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|||
|
|
Uninitialized. Filled by H_apply subroutines.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.h_matrix_all_dets">
|
|||
|
|
<code class="descname">h_matrix_all_dets</code><a class="headerlink" href="#c.h_matrix_all_dets" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/utils.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">h_matrix_all_dets</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\hat H\)</span> matrix on the basis of the Slater determinants defined by psi_det</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="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="#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="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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.h_matrix_cas">
|
|||
|
|
<code class="descname">h_matrix_cas</code><a class="headerlink" href="#c.h_matrix_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.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">h_matrix_cas</span> <span class="p">(</span><span class="n">N_det_cas</span><span class="p">,</span><span class="n">N_det_cas</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="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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>
|
|||
|
|
<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>
|
|||
|
|
</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="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</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.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.idx_cas">
|
|||
|
|
<code class="descname">idx_cas</code><a class="headerlink" href="#c.idx_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> wave function, defined from the application of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the
|
|||
|
|
determinants. idx_cas gives the indice of the <abbr title="Complete Active Space">CAS</abbr> determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.idx_non_cas">
|
|||
|
|
<code class="descname">idx_non_cas</code><a class="headerlink" href="#c.idx_non_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_non_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_non_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Set of determinants which are not part of the <abbr title="Complete Active Space">CAS</abbr>, defined from the application
|
|||
|
|
of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the determinants.
|
|||
|
|
idx_non_cas gives the indice of the determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</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.max_degree_exc">
|
|||
|
|
<code class="descname">max_degree_exc</code><a class="headerlink" href="#c.max_degree_exc" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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">max_degree_exc</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Maximum degree of excitation in the wave function with respect to the Hartree-Fock
|
|||
|
|
determinant.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" 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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_det">
|
|||
|
|
<code class="descname">n_det</code><a class="headerlink" href="#c.n_det" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_det</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of determinants in the wave function</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</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>
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.barycentric_electronic_energy" title="barycentric_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">barycentric_electronic_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_energy" title="ci_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.diag_algorithm" title="diag_algorithm"><code class="xref c c-data docutils literal notranslate"><span class="pre">diag_algorithm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.dressed_column_idx" title="dressed_column_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressed_column_idx</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson_undressed.html#c.dressing_column_h" title="dressing_column_h"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressing_column_h</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="iterations.html#c.extrapolated_energy" title="extrapolated_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolated_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.max_degree_exc" title="max_degree_exc"><code class="xref c c-data docutils literal notranslate"><span class="pre">max_degree_exc</span></code></a></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="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="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="davidson.html#c.psi_energy" title="psi_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy_two_e" title="psi_energy_two_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_two_e</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_matrix_all_dets" title="s2_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_det_alpha_unique">
|
|||
|
|
<code class="descname">n_det_alpha_unique</code><a class="headerlink" href="#c.n_det_alpha_unique" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_144</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_alpha_unique</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_alpha_unique</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Unique <span class="math notranslate nohighlight">\(\alpha\)</span> determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_det_beta_unique">
|
|||
|
|
<code class="descname">n_det_beta_unique</code><a class="headerlink" href="#c.n_det_beta_unique" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_144</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_beta_unique</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_beta_unique</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Unique <span class="math notranslate nohighlight">\(\beta\)</span> determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_det_cas">
|
|||
|
|
<code class="descname">n_det_cas</code><a class="headerlink" href="#c.n_det_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> wave function, defined from the application of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the
|
|||
|
|
determinants. idx_cas gives the indice of the <abbr title="Complete Active Space">CAS</abbr> determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_det_non_cas">
|
|||
|
|
<code class="descname">n_det_non_cas</code><a class="headerlink" href="#c.n_det_non_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_non_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_non_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Set of determinants which are not part of the <abbr title="Complete Active Space">CAS</abbr>, defined from the application
|
|||
|
|
of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the determinants.
|
|||
|
|
idx_non_cas gives the indice of the determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</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.n_double_exc_bitmasks">
|
|||
|
|
<code class="descname">n_double_exc_bitmasks</code><a class="headerlink" href="#c.n_double_exc_bitmasks" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_double_exc_bitmasks</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of double excitation bitmasks</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.double_exc_bitmask" title="double_exc_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">double_exc_bitmask</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.n_occ_pattern">
|
|||
|
|
<code class="descname">n_occ_pattern</code><a class="headerlink" href="#c.n_occ_pattern" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_occ_pattern</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_occ_pattern</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Array of the occ_patterns present in the wave function.</p>
|
|||
|
|
<p>psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations</p>
|
|||
|
|
<p>psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations</p>
|
|||
|
|
<p>The occ patterns are sorted by <code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_search_key()</span></code></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.n_single_exc_bitmasks">
|
|||
|
|
<code class="descname">n_single_exc_bitmasks</code><a class="headerlink" href="#c.n_single_exc_bitmasks" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_single_exc_bitmasks</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of single excitation bitmasks</p>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.single_exc_bitmask" title="single_exc_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">single_exc_bitmask</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.one_e_dm_ao_alpha">
|
|||
|
|
<code class="descname">one_e_dm_ao_alpha</code><a class="headerlink" href="#c.one_e_dm_ao_alpha" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_ao_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</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">one_e_dm_ao_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>One body density matrix on the <abbr title="Atomic Orbital">AO</abbr> basis : <span class="math notranslate nohighlight">\(\rho_{AO}(\alpha), \rho_{AO}(\beta)\)</span> .</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_ao_beta">
|
|||
|
|
<code class="descname">one_e_dm_ao_beta</code><a class="headerlink" href="#c.one_e_dm_ao_beta" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_ao_alpha</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</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">one_e_dm_ao_beta</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>One body density matrix on the <abbr title="Atomic Orbital">AO</abbr> basis : <span class="math notranslate nohighlight">\(\rho_{AO}(\alpha), \rho_{AO}(\beta)\)</span> .</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_dagger_mo_spin_index">
|
|||
|
|
<code class="descname">one_e_dm_dagger_mo_spin_index</code><a class="headerlink" href="#c.one_e_dm_dagger_mo_spin_index" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_dagger_mo_spin_index</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">,</span><span class="mi">2</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="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><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo">
|
|||
|
|
<code class="descname">one_e_dm_mo</code><a class="headerlink" href="#c.one_e_dm_mo" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>One-body density matrix</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_alpha">
|
|||
|
|
<code class="descname">one_e_dm_mo_alpha</code><a class="headerlink" href="#c.one_e_dm_mo_alpha" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_alpha</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_mo_beta</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> one-body density matrix for each state</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<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>
|
|||
|
|
<li><a class="reference internal" href="#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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_dagger_mo_spin_index" title="one_e_dm_dagger_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_dagger_mo_spin_index</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_diff" title="one_e_dm_mo_diff"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_diff</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_spin_index" title="one_e_dm_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_spin_index</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_energy_h_core" title="psi_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_h_core</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_alpha_average">
|
|||
|
|
<code class="descname">one_e_dm_mo_alpha_average</code><a class="headerlink" href="#c.one_e_dm_mo_alpha_average" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_alpha_average</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</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">one_e_dm_mo_beta_average</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> one-body density matrix for each state</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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>
|
|||
|
|
<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="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_ao_alpha" title="one_e_dm_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo" title="one_e_dm_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_spin_density_mo" title="one_e_spin_density_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_mo</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_beta">
|
|||
|
|
<code class="descname">one_e_dm_mo_beta</code><a class="headerlink" href="#c.one_e_dm_mo_beta" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_alpha</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_mo_beta</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> one-body density matrix for each state</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<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>
|
|||
|
|
<li><a class="reference internal" href="#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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_dagger_mo_spin_index" title="one_e_dm_dagger_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_dagger_mo_spin_index</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_diff" title="one_e_dm_mo_diff"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_diff</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_spin_index" title="one_e_dm_mo_spin_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_spin_index</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_energy_h_core" title="psi_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_h_core</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_beta_average">
|
|||
|
|
<code class="descname">one_e_dm_mo_beta_average</code><a class="headerlink" href="#c.one_e_dm_mo_beta_average" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_alpha_average</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</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">one_e_dm_mo_beta_average</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\alpha\)</span> and <span class="math notranslate nohighlight">\(\beta\)</span> one-body density matrix for each state</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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>
|
|||
|
|
<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="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_ao_alpha" title="one_e_dm_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_ao_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo" title="one_e_dm_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_spin_density_mo" title="one_e_spin_density_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_mo</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_diff">
|
|||
|
|
<code class="descname">one_e_dm_mo_diff</code><a class="headerlink" href="#c.one_e_dm_mo_diff" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_diff</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="mi">2</span><span class="p">:</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Difference of the one-body density matrix with respect to the ground state</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_dm_mo_spin_index">
|
|||
|
|
<code class="descname">one_e_dm_mo_spin_index</code><a class="headerlink" href="#c.one_e_dm_mo_spin_index" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_dm_mo_spin_index</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">,</span><span class="mi">2</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="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><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_spin_density_ao">
|
|||
|
|
<code class="descname">one_e_spin_density_ao</code><a class="headerlink" href="#c.one_e_spin_density_ao" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_spin_density_ao</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>One body spin density matrix on the <abbr title="Atomic Orbital">AO</abbr> basis : <span class="math notranslate nohighlight">\(\rho_{AO}(\alpha) - \rho_{AO}(\beta)\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_spin_density_mo" title="one_e_spin_density_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_mo</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.one_e_spin_density_mo">
|
|||
|
|
<code class="descname">one_e_spin_density_mo</code><a class="headerlink" href="#c.one_e_spin_density_mo" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">one_e_spin_density_mo</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\rho(\alpha) - \rho(\beta)\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</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="#c.one_e_spin_density_ao" title="one_e_spin_density_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_spin_density_ao</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_average_norm_contrib">
|
|||
|
|
<code class="descname">psi_average_norm_contrib</code><a class="headerlink" href="#c.psi_average_norm_contrib" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_average_norm_contrib</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Contribution of determinants to the state-averaged density.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#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="#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.state_average_weight" title="state_average_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">state_average_weight</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_average_norm_contrib_sorted">
|
|||
|
|
<code class="descname">psi_average_norm_contrib_sorted</code><a class="headerlink" href="#c.psi_average_norm_contrib_sorted" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_average_norm_contrib_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Wave function sorted by determinants contribution to the norm (state-averaged)</p>
|
|||
|
|
<p>psi_det_sorted_order(i) -> k : index in psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</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>
|
|||
|
|
<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="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_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix">
|
|||
|
|
<code class="descname">psi_bilinear_matrix</code><a class="headerlink" href="#c.psi_bilinear_matrix" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix</span> <span class="p">(</span><span class="n">N_det_alpha_unique</span><span class="p">,</span><span class="n">N_det_beta_unique</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Coefficient matrix if the wave function is expressed in a bilinear form :</p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_columns">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_columns</code><a class="headerlink" href="#c.psi_bilinear_matrix_columns" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<dl class="docutils">
|
|||
|
|
<dt>Sparse coefficient matrix if the wave function is expressed in a bilinear form :</dt>
|
|||
|
|
<dd><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></dd>
|
|||
|
|
</dl>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> .</p>
|
|||
|
|
<p>Order refers to psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_columns_loc">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_columns_loc</code><a class="headerlink" href="#c.psi_bilinear_matrix_columns_loc" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">psi_bilinear_matrix_columns_loc</span> <span class="p">(</span><span class="n">N_det_beta_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Sparse coefficient matrix if the wave function is expressed in a bilinear form :</p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></p>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> .</p>
|
|||
|
|
<p>Order refers to <a class="reference internal" href="#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_order">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_order</code><a class="headerlink" href="#c.psi_bilinear_matrix_order" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<dl class="docutils">
|
|||
|
|
<dt>Sparse coefficient matrix if the wave function is expressed in a bilinear form :</dt>
|
|||
|
|
<dd><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></dd>
|
|||
|
|
</dl>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> .</p>
|
|||
|
|
<p>Order refers to psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_order_reverse">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_order_reverse</code><a class="headerlink" href="#c.psi_bilinear_matrix_order_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">psi_bilinear_matrix_order_reverse</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Order which allows to go from <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a> to <a class="reference internal" href="#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_order_transp_reverse">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_order_transp_reverse</code><a class="headerlink" href="#c.psi_bilinear_matrix_order_transp_reverse" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">psi_bilinear_matrix_order_transp_reverse</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Order which allows to go from <code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp</span></code> to
|
|||
|
|
<a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_rows">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_rows</code><a class="headerlink" href="#c.psi_bilinear_matrix_rows" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<dl class="docutils">
|
|||
|
|
<dt>Sparse coefficient matrix if the wave function is expressed in a bilinear form :</dt>
|
|||
|
|
<dd><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></dd>
|
|||
|
|
</dl>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> .</p>
|
|||
|
|
<p>Order refers to psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_transp_columns">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_transp_columns</code><a class="headerlink" href="#c.psi_bilinear_matrix_transp_columns" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_transp_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transpose of <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\beta^\dagger.C^\dagger.D_\alpha\)</span></p>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> , but the matrix is stored in row major
|
|||
|
|
format.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_transp_order">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_transp_order</code><a class="headerlink" href="#c.psi_bilinear_matrix_transp_order" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_transp_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transpose of <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\beta^\dagger.C^\dagger.D_\alpha\)</span></p>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> , but the matrix is stored in row major
|
|||
|
|
format.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_transp_rows">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_transp_rows</code><a class="headerlink" href="#c.psi_bilinear_matrix_transp_rows" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_transp_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transpose of <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\beta^\dagger.C^\dagger.D_\alpha\)</span></p>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> , but the matrix is stored in row major
|
|||
|
|
format.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_transp_rows_loc">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_transp_rows_loc</code><a class="headerlink" href="#c.psi_bilinear_matrix_transp_rows_loc" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">psi_bilinear_matrix_transp_rows_loc</span> <span class="p">(</span><span class="n">N_det_alpha_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Location of the columns in the <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_transp_values">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_transp_values</code><a class="headerlink" href="#c.psi_bilinear_matrix_transp_values" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_transp_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_transp_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transpose of <a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></p>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(D_\beta^\dagger.C^\dagger.D_\alpha\)</span></p>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> , but the matrix is stored in row major
|
|||
|
|
format.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_transp_reverse" title="psi_bilinear_matrix_order_transp_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_transp_reverse</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_bilinear_matrix_values">
|
|||
|
|
<code class="descname">psi_bilinear_matrix_values</code><a class="headerlink" href="#c.psi_bilinear_matrix_values" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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_bilinear_matrix_values</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_rows</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_columns</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_bilinear_matrix_order</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<dl class="docutils">
|
|||
|
|
<dt>Sparse coefficient matrix if the wave function is expressed in a bilinear form :</dt>
|
|||
|
|
<dd><span class="math notranslate nohighlight">\(D_\alpha^\dagger.C.D_\beta\)</span></dd>
|
|||
|
|
</dl>
|
|||
|
|
<p>Rows are <span class="math notranslate nohighlight">\(\alpha\)</span> determinants and columns are <span class="math notranslate nohighlight">\(\beta\)</span> .</p>
|
|||
|
|
<p>Order refers to psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_order_reverse" title="psi_bilinear_matrix_order_reverse"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_order_reverse</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas">
|
|||
|
|
<code class="descname">psi_cas</code><a class="headerlink" href="#c.psi_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> wave function, defined from the application of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the
|
|||
|
|
determinants. idx_cas gives the indice of the <abbr title="Complete Active Space">CAS</abbr> determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas_coef">
|
|||
|
|
<code class="descname">psi_cas_coef</code><a class="headerlink" href="#c.psi_cas_coef" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> wave function, defined from the application of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the
|
|||
|
|
determinants. idx_cas gives the indice of the <abbr title="Complete Active Space">CAS</abbr> determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.cas_bitmask" title="cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">cas_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_cas_bitmask" title="n_cas_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_cas_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_energy" title="psi_cas_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas_coef_sorted_bit">
|
|||
|
|
<code class="descname">psi_cas_coef_sorted_bit</code><a class="headerlink" href="#c.psi_cas_coef_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> determinants sorted to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas_energy">
|
|||
|
|
<code class="descname">psi_cas_energy</code><a class="headerlink" href="#c.psi_cas_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.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_cas_energy</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Variational energy of <span class="math notranslate nohighlight">\(\Psi_{CAS}\)</span> , where <span class="math notranslate nohighlight">\(\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle\)</span> .</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas_energy_diagonalized">
|
|||
|
|
<code class="descname">psi_cas_energy_diagonalized</code><a class="headerlink" href="#c.psi_cas_energy_diagonalized" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.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_coef_cas_diagonalized</span> <span class="p">(</span><span class="n">N_det_cas</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_energy_diagonalized</span> <span class="p">(</span><span class="n">N_states</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="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_cas_sorted_bit">
|
|||
|
|
<code class="descname">psi_cas_sorted_bit</code><a class="headerlink" href="#c.psi_cas_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> determinants sorted to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef">
|
|||
|
|
<code class="descname">psi_coef</code><a class="headerlink" href="#c.psi_coef" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>The wave function coefficients. Initialized with Hartree-Fock if the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file
|
|||
|
|
is empty.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|||
|
|
<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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.barycentric_electronic_energy" title="barycentric_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">barycentric_electronic_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.dressed_column_idx" title="dressed_column_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">dressed_column_idx</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef_max" title="psi_coef_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_max</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy" title="psi_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy_two_e" title="psi_energy_two_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_two_e</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef_cas_diagonalized">
|
|||
|
|
<code class="descname">psi_coef_cas_diagonalized</code><a class="headerlink" href="#c.psi_coef_cas_diagonalized" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.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_coef_cas_diagonalized</span> <span class="p">(</span><span class="n">N_det_cas</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_cas_energy_diagonalized</span> <span class="p">(</span><span class="n">N_states</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="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef_max">
|
|||
|
|
<code class="descname">psi_coef_max</code><a class="headerlink" href="#c.psi_coef_max" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_coef_max</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_min</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_max</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_min</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Max and min values of the coefficients</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef_min">
|
|||
|
|
<code class="descname">psi_coef_min</code><a class="headerlink" href="#c.psi_coef_min" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_coef_max</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_min</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_max</span> <span class="p">(</span><span class="n">N_states</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">abs_psi_coef_min</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Max and min values of the coefficients</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef_sorted">
|
|||
|
|
<code class="descname">psi_coef_sorted</code><a class="headerlink" href="#c.psi_coef_sorted" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_average_norm_contrib_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Wave function sorted by determinants contribution to the norm (state-averaged)</p>
|
|||
|
|
<p>psi_det_sorted_order(i) -> k : index in psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</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>
|
|||
|
|
<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="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_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_coef_sorted_bit">
|
|||
|
|
<code class="descname">psi_coef_sorted_bit</code><a class="headerlink" href="#c.psi_coef_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Determinants on which we apply <span class="math notranslate nohighlight">\(\langle i|H|psi \rangle\)</span> for perturbation.
|
|||
|
|
They are sorted by determinants interpreted as integers. Useful
|
|||
|
|
to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det">
|
|||
|
|
<code class="descname">psi_det</code><a class="headerlink" href="#c.psi_det" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>The determinants of the wave function. Initialized with Hartree-Fock if the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file
|
|||
|
|
is empty.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.max_degree_exc" title="max_degree_exc"><code class="xref c c-data docutils literal notranslate"><span class="pre">max_degree_exc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy" title="psi_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy_two_e" title="psi_energy_two_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_two_e</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.s2_matrix_all_dets" title="s2_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_alpha">
|
|||
|
|
<code class="descname">psi_det_alpha</code><a class="headerlink" href="#c.psi_det_alpha" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_alpha</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>List of <span class="math notranslate nohighlight">\(\alpha\)</span> determinants of psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_alpha_unique">
|
|||
|
|
<code class="descname">psi_det_alpha_unique</code><a class="headerlink" href="#c.psi_det_alpha_unique" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_144</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_alpha_unique</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_alpha_unique</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Unique <span class="math notranslate nohighlight">\(\alpha\)</span> determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_rows_loc" title="psi_bilinear_matrix_transp_rows_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_rows_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_beta">
|
|||
|
|
<code class="descname">psi_det_beta</code><a class="headerlink" href="#c.psi_det_beta" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_beta</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>List of <span class="math notranslate nohighlight">\(\beta\)</span> determinants of psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_beta_unique">
|
|||
|
|
<code class="descname">psi_det_beta_unique</code><a class="headerlink" href="#c.psi_det_beta_unique" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_144</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_beta_unique</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_beta_unique</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Unique <span class="math notranslate nohighlight">\(\beta\)</span> determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_columns_loc" title="psi_bilinear_matrix_columns_loc"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_columns_loc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_hii">
|
|||
|
|
<code class="descname">psi_det_hii</code><a class="headerlink" href="#c.psi_det_hii" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_det_hii</span> <span class="p">(</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\langle i|h|i \rangle\)</span> for all determinants.</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="#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="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="#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="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="#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>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_size">
|
|||
|
|
<code class="descname">psi_det_size</code><a class="headerlink" href="#c.psi_det_size" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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_det_size</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Size of the psi_det and psi_coef arrays</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</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>
|
|||
|
|
</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="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#c.psi_det_alpha" title="psi_det_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta" title="psi_det_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="generators_full.html#c.psi_det_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy" title="psi_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy_two_e" title="psi_energy_two_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_two_e</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_sorted">
|
|||
|
|
<code class="descname">psi_det_sorted</code><a class="headerlink" href="#c.psi_det_sorted" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_average_norm_contrib_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Wave function sorted by determinants contribution to the norm (state-averaged)</p>
|
|||
|
|
<p>psi_det_sorted_order(i) -> k : index in psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</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>
|
|||
|
|
<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="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_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_sorted_bit">
|
|||
|
|
<code class="descname">psi_det_sorted_bit</code><a class="headerlink" href="#c.psi_det_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Determinants on which we apply <span class="math notranslate nohighlight">\(\langle i|H|psi \rangle\)</span> for perturbation.
|
|||
|
|
They are sorted by determinants interpreted as integers. Useful
|
|||
|
|
to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_det_sorted_order">
|
|||
|
|
<code class="descname">psi_det_sorted_order</code><a class="headerlink" href="#c.psi_det_sorted_order" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_coef_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_average_norm_contrib_sorted</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_det_sorted_order</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Wave function sorted by determinants contribution to the norm (state-averaged)</p>
|
|||
|
|
<p>psi_det_sorted_order(i) -> k : index in psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</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>
|
|||
|
|
<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="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_sorted_gen" title="psi_det_sorted_gen"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted_gen</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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_energy_h_core">
|
|||
|
|
<code class="descname">psi_energy_h_core</code><a class="headerlink" href="#c.psi_energy_h_core" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_energy_mono_elec.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_energy_h_core</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>psi_energy_h_core = <span class="math notranslate nohighlight">\(\langle \Psi | h_{core} |\Psi \rangle\)</span></p>
|
|||
|
|
<p>computed using the <a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a> +
|
|||
|
|
<a class="reference internal" href="#c.one_e_dm_mo_beta" title="one_e_dm_mo_beta"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_beta</span></code></a> and <a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_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>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_non_cas">
|
|||
|
|
<code class="descname">psi_non_cas</code><a class="headerlink" href="#c.psi_non_cas" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_non_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_non_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Set of determinants which are not part of the <abbr title="Complete Active Space">CAS</abbr>, defined from the application
|
|||
|
|
of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the determinants.
|
|||
|
|
idx_non_cas gives the indice of the determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</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_non_cas_coef">
|
|||
|
|
<code class="descname">psi_non_cas_coef</code><a class="headerlink" href="#c.psi_non_cas_coef" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">n_states</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">idx_non_cas</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_det_non_cas</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Set of determinants which are not part of the <abbr title="Complete Active Space">CAS</abbr>, defined from the application
|
|||
|
|
of the <abbr title="Complete Active Space">CAS</abbr> bitmask on the determinants.
|
|||
|
|
idx_non_cas gives the indice of the determinant in psi_det.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</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_non_cas_coef_sorted_bit">
|
|||
|
|
<code class="descname">psi_non_cas_coef_sorted_bit</code><a class="headerlink" href="#c.psi_non_cas_coef_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> determinants sorted to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_non_cas_sorted_bit">
|
|||
|
|
<code class="descname">psi_non_cas_sorted_bit</code><a class="headerlink" href="#c.psi_non_cas_sorted_bit" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/psi_cas.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_sorted_bit</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_non_cas_coef_sorted_bit</span> <span class="p">(</span><span class="n">psi_det_size</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><abbr title="Complete Active Space">CAS</abbr> determinants sorted to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas" title="psi_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_occ_pattern">
|
|||
|
|
<code class="descname">psi_occ_pattern</code><a class="headerlink" href="#c.psi_occ_pattern" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">psi_occ_pattern</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">psi_det_size</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_occ_pattern</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Array of the occ_patterns present in the wave function.</p>
|
|||
|
|
<p>psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations</p>
|
|||
|
|
<p>psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations</p>
|
|||
|
|
<p>The occ patterns are sorted by <code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_search_key()</span></code></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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="#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></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_occ_pattern_hii" title="psi_occ_pattern_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.weight_occ_pattern" title="weight_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">weight_occ_pattern</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.psi_occ_pattern_hii">
|
|||
|
|
<code class="descname">psi_occ_pattern_hii</code><a class="headerlink" href="#c.psi_occ_pattern_hii" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.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_occ_pattern_hii</span> <span class="p">(</span><span class="n">N_occ_pattern</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\langle I|H|I \rangle\)</span> where <span class="math notranslate nohighlight">\(|I\rangle\)</span> is an occupation pattern.
|
|||
|
|
This is the minimum <span class="math notranslate nohighlight">\(H_{ii}\)</span> , where the <span class="math notranslate nohighlight">\(|i\rangle\)</span> are the
|
|||
|
|
determinants of <span class="math notranslate nohighlight">\(|I\rangle\)</span> .</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="var">
|
|||
|
|
<dt id="c.ref_bitmask_e_n_energy">
|
|||
|
|
<code class="descname">ref_bitmask_e_n_energy</code><a class="headerlink" href="#c.ref_bitmask_e_n_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/ref_bitmask.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">ref_bitmask_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_one_e_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_kinetic_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_e_n_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_two_e_energy</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Energy of the reference bitmask used in Slater rules</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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="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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_bitmask_energy">
|
|||
|
|
<code class="descname">ref_bitmask_energy</code><a class="headerlink" href="#c.ref_bitmask_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/ref_bitmask.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">ref_bitmask_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_one_e_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_kinetic_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_e_n_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_two_e_energy</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Energy of the reference bitmask used in Slater rules</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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="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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_bitmask_kinetic_energy">
|
|||
|
|
<code class="descname">ref_bitmask_kinetic_energy</code><a class="headerlink" href="#c.ref_bitmask_kinetic_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/ref_bitmask.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">ref_bitmask_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_one_e_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_kinetic_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_e_n_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_two_e_energy</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Energy of the reference bitmask used in Slater rules</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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="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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_bitmask_one_e_energy">
|
|||
|
|
<code class="descname">ref_bitmask_one_e_energy</code><a class="headerlink" href="#c.ref_bitmask_one_e_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/ref_bitmask.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">ref_bitmask_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_one_e_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_kinetic_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_e_n_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_two_e_energy</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Energy of the reference bitmask used in Slater rules</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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="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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_bitmask_two_e_energy">
|
|||
|
|
<code class="descname">ref_bitmask_two_e_energy</code><a class="headerlink" href="#c.ref_bitmask_two_e_energy" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/ref_bitmask.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">ref_bitmask_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_one_e_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_kinetic_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_e_n_energy</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">ref_bitmask_two_e_energy</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Energy of the reference bitmask used in Slater rules</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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="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="selectors_utils.html#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>
|
|||
|
|
<li><a class="reference internal" href="#c.diagonal_h_matrix_on_psi_det" title="diagonal_h_matrix_on_psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">diagonal_h_matrix_on_psi_det</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_hii" title="psi_det_hii"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_hii</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.ref_closed_shell_bitmask">
|
|||
|
|
<code class="descname">ref_closed_shell_bitmask</code><a class="headerlink" href="#c.ref_closed_shell_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/single_excitations.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ref_closed_shell_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.s2_matrix_all_dets">
|
|||
|
|
<code class="descname">s2_matrix_all_dets</code><a class="headerlink" href="#c.s2_matrix_all_dets" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/utils.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">s2_matrix_all_dets</span> <span class="p">(</span><span class="n">N_det</span><span class="p">,</span><span class="n">N_det</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><span class="math notranslate nohighlight">\(\widehat{S^2}\)</span> matrix on the basis of the Slater determinants defined by psi_det</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</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="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.s2_values">
|
|||
|
|
<code class="descname">s2_values</code><a class="headerlink" href="#c.s2_values" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.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">s2_values</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>array of the averaged values of the S^2 operator on the various states</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
<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="#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="#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="#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="#c.s_z" title="s_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_z</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.s_z">
|
|||
|
|
<code class="descname">s_z</code><a class="headerlink" href="#c.s_z" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.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">s_z</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">s_z2_sz</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>z component of the Spin</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
</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="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.s_z2_sz">
|
|||
|
|
<code class="descname">s_z2_sz</code><a class="headerlink" href="#c.s_z2_sz" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.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">s_z</span>
|
|||
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">s_z2_sz</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>z component of the Spin</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
</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="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.single_exc_bitmask">
|
|||
|
|
<code class="descname">single_exc_bitmask</code><a class="headerlink" href="#c.single_exc_bitmask" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants_bitmasks.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">single_exc_bitmask</span> <span class="p">(</span><span class="n">N_int</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">N_single_exc_bitmasks</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>single_exc_bitmask(:,1,i) is the bitmask for holes</p>
|
|||
|
|
<p>single_exc_bitmask(:,2,i) is the bitmask for particles</p>
|
|||
|
|
<p>for a given couple of hole/particle excitations i.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.hf_bitmask" title="hf_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.n_single_exc_bitmasks" title="n_single_exc_bitmasks"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_single_exc_bitmasks</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.singles_alpha_csc">
|
|||
|
|
<code class="descname">singles_alpha_csc</code><a class="headerlink" href="#c.singles_alpha_csc" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">singles_alpha_csc</span> <span class="p">(</span><span class="n">singles_alpha_csc_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Indices of all single excitations</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><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.singles_alpha_csc_idx">
|
|||
|
|
<code class="descname">singles_alpha_csc_idx</code><a class="headerlink" href="#c.singles_alpha_csc_idx" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">singles_alpha_csc_idx</span> <span class="p">(</span><span class="n">N_det_alpha_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">singles_alpha_csc_size</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>singles_alpha_csc_size : Dimension of the <a class="reference internal" href="#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a> array</p>
|
|||
|
|
<p>singles_alpha_csc_idx : Index where the single excitations of determinant i start</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</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.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</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.singles_alpha_csc_size">
|
|||
|
|
<code class="descname">singles_alpha_csc_size</code><a class="headerlink" href="#c.singles_alpha_csc_size" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">singles_alpha_csc_idx</span> <span class="p">(</span><span class="n">N_det_alpha_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">singles_alpha_csc_size</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>singles_alpha_csc_size : Dimension of the <a class="reference internal" href="#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a> array</p>
|
|||
|
|
<p>singles_alpha_csc_idx : Index where the single excitations of determinant i start</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</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.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</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.singles_beta_csc">
|
|||
|
|
<code class="descname">singles_beta_csc</code><a class="headerlink" href="#c.singles_beta_csc" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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">singles_beta_csc</span> <span class="p">(</span><span class="n">singles_beta_csc_size</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Indices of all single excitations</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><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.singles_beta_csc_idx">
|
|||
|
|
<code class="descname">singles_beta_csc_idx</code><a class="headerlink" href="#c.singles_beta_csc_idx" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">singles_beta_csc_idx</span> <span class="p">(</span><span class="n">N_det_beta_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">singles_beta_csc_size</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>singles_beta_csc_size : Dimension of the <a class="reference internal" href="#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a> array</p>
|
|||
|
|
<p>singles_beta_csc_idx : Index where the single excitations of determinant i start</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</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.singles_beta_csc_size">
|
|||
|
|
<code class="descname">singles_beta_csc_size</code><a class="headerlink" href="#c.singles_beta_csc_size" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">singles_beta_csc_idx</span> <span class="p">(</span><span class="n">N_det_beta_unique</span><span class="o">+</span><span class="mi">1</span><span class="p">)</span>
|
|||
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">singles_beta_csc_size</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>singles_beta_csc_size : Dimension of the <a class="reference internal" href="#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a> array</p>
|
|||
|
|
<p>singles_beta_csc_idx : Index where the single excitations of determinant i start</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</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.state_average_weight">
|
|||
|
|
<code class="descname">state_average_weight</code><a class="headerlink" href="#c.state_average_weight" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.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">state_average_weight</span> <span class="p">(</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Weights in the state-average calculation of the density matrix</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">used_weight</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Needed by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_alpha_norm" title="det_alpha_norm"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_alpha_norm</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha_average" title="one_e_dm_mo_alpha_average"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha_average</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_average_norm_contrib" title="psi_average_norm_contrib"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_average_norm_contrib</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="var">
|
|||
|
|
<dt id="c.weight_occ_pattern">
|
|||
|
|
<code class="descname">weight_occ_pattern</code><a class="headerlink" href="#c.weight_occ_pattern" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.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">weight_occ_pattern</span> <span class="p">(</span><span class="n">N_occ_pattern</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Weight of the occupation patterns in the wave function</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.det_to_occ_pattern" title="det_to_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">det_to_occ_pattern</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
|
|||
|
|
</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.a_operator:">
|
|||
|
|
<code class="descname">a_operator:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.a_operator:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">a_operator</span><span class="p">(</span><span class="n">iorb</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">hjj</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">na</span><span class="p">,</span><span class="n">nb</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needed for <code class="xref c c-func docutils literal notranslate"><span class="pre">diag_H_mat_elem()</span></code>.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem()</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.a_operator_two_e:">
|
|||
|
|
<code class="descname">a_operator_two_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.a_operator_two_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">a_operator_two_e</span><span class="p">(</span><span class="n">iorb</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">hjj</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">na</span><span class="p">,</span><span class="n">nb</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needed for <code class="xref c c-func docutils literal notranslate"><span class="pre">diag_Wee_mat_elem()</span></code>.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_wee_mat_elem()</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.ac_operator:">
|
|||
|
|
<code class="descname">ac_operator:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ac_operator:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">ac_operator</span><span class="p">(</span><span class="n">iorb</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">hjj</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">na</span><span class="p">,</span><span class="n">nb</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needed for <code class="xref c c-func docutils literal notranslate"><span class="pre">diag_H_mat_elem()</span></code>.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem()</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.ac_operator_two_e:">
|
|||
|
|
<code class="descname">ac_operator_two_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ac_operator_two_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">ac_operator_two_e</span><span class="p">(</span><span class="n">iorb</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">key</span><span class="p">,</span><span class="n">hjj</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">na</span><span class="p">,</span><span class="n">nb</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needed for <code class="xref c c-func docutils literal notranslate"><span class="pre">diag_Wee_mat_elem()</span></code>.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_wee_mat_elem()</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.apply_excitation:">
|
|||
|
|
<code class="descname">apply_excitation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_excitation:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">apply_excitation</span><span class="p">(</span><span class="n">det</span><span class="p">,</span> <span class="n">exc</span><span class="p">,</span> <span class="n">res</span><span class="p">,</span> <span class="n">ok</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.apply_hole:">
|
|||
|
|
<code class="descname">apply_hole:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_hole:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">apply_hole</span><span class="p">(</span><span class="n">det</span><span class="p">,</span> <span class="n">s1</span><span class="p">,</span> <span class="n">h1</span><span class="p">,</span> <span class="n">res</span><span class="p">,</span> <span class="n">ok</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">select_singles_and_doubles()</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.apply_holes:">
|
|||
|
|
<code class="descname">apply_holes:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_holes:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">apply_holes</span><span class="p">(</span><span class="n">det</span><span class="p">,</span> <span class="n">s1</span><span class="p">,</span> <span class="n">h1</span><span class="p">,</span> <span class="n">s2</span><span class="p">,</span> <span class="n">h2</span><span class="p">,</span> <span class="n">res</span><span class="p">,</span> <span class="n">ok</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">fill_buffer_double()</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.apply_particle:">
|
|||
|
|
<code class="descname">apply_particle:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_particle:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">apply_particle</span><span class="p">(</span><span class="n">det</span><span class="p">,</span> <span class="n">s1</span><span class="p">,</span> <span class="n">p1</span><span class="p">,</span> <span class="n">res</span><span class="p">,</span> <span class="n">ok</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.apply_particles:">
|
|||
|
|
<code class="descname">apply_particles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_particles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">apply_particles</span><span class="p">(</span><span class="n">det</span><span class="p">,</span> <span class="n">s1</span><span class="p">,</span> <span class="n">p1</span><span class="p">,</span> <span class="n">s2</span><span class="p">,</span> <span class="n">p2</span><span class="p">,</span> <span class="n">res</span><span class="p">,</span> <span class="n">ok</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">fill_buffer_double()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.bitstring_to_list_ab:">
|
|||
|
|
<code class="descname">bitstring_to_list_ab:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.bitstring_to_list_ab:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">bitstring_to_list_ab</span><span class="p">(</span> <span class="n">string</span><span class="p">,</span> <span class="nb">list</span><span class="p">,</span> <span class="n">n_elements</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Gives the inidices(+1) of the bits set to 1 in the bit string
|
|||
|
|
For alpha/beta determinants.</p>
|
|||
|
|
<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">a_operator()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_operator_two_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator_two_e()</span></code></li>
|
|||
|
|
<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">diag_h_mat_elem()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem_one_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_wee_mat_elem()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_from_fock()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_occupation_from_dets()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_two_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_verbose()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mono_excitation_wee()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">select_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.build_fock_tmp:">
|
|||
|
|
<code class="descname">build_fock_tmp:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.build_fock_tmp:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/fock_diag.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">build_fock_tmp</span><span class="p">(</span><span class="n">fock_diag_tmp</span><span class="p">,</span><span class="n">det_ref</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Build the diagonal of the Fock matrix corresponding to a generator
|
|||
|
|
determinant. $F_{00}$ is $langle i|H|i rangle = E_0$.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
<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_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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></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">select_connected()</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">debug_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.connected_to_ref:">
|
|||
|
|
<code class="descname">connected_to_ref:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.connected_to_ref:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.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="n">function</span> <span class="n">connected_to_ref</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">N_past_in</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>input : key : a given Slater determinant</p>
|
|||
|
|
<blockquote>
|
|||
|
|
<div><p>: keys: a list of Slater determinants</p>
|
|||
|
|
<p>: Ndet: the number of Slater determinants in keys</p>
|
|||
|
|
<p>: N_past_in the number of Slater determinants for the connectivity research</p>
|
|||
|
|
</div></blockquote>
|
|||
|
|
<p>output : 0 : key not connected to the N_past_in first Slater determinants in keys</p>
|
|||
|
|
<blockquote>
|
|||
|
|
<div><blockquote>
|
|||
|
|
<div>i : key is connected to determinant i of keys</div></blockquote>
|
|||
|
|
<p>-i : key is the ith determinant of the reference wf keys</p>
|
|||
|
|
</div></blockquote>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.connected_to_ref_by_mono:">
|
|||
|
|
<code class="descname">connected_to_ref_by_mono:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.connected_to_ref_by_mono:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.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="n">function</span> <span class="n">connected_to_ref_by_mono</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">N_past_in</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns <code class="docutils literal notranslate"><span class="pre">true</span></code> is <code class="docutils literal notranslate"><span class="pre">key</span></code> is connected to the reference by a single excitation.
|
|||
|
|
input : key : a given Slater determinant</p>
|
|||
|
|
<blockquote>
|
|||
|
|
<div><p>: keys: a list of Slater determinants</p>
|
|||
|
|
<p>: Ndet: the number of Slater determinants in keys</p>
|
|||
|
|
<p>: N_past_in the number of Slater determinants for the connectivity research</p>
|
|||
|
|
</div></blockquote>
|
|||
|
|
<p>output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys</p>
|
|||
|
|
<blockquote>
|
|||
|
|
<div><blockquote>
|
|||
|
|
<div>i : key is connected by a MONO EXCITATION to determinant i of keys</div></blockquote>
|
|||
|
|
<p>-i : key is the ith determinant of the reference wf keys</p>
|
|||
|
|
</div></blockquote>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.copy_h_apply_buffer_to_wf:">
|
|||
|
|
<code class="descname">copy_h_apply_buffer_to_wf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.copy_h_apply_buffer_to_wf:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">copy_H_apply_buffer_to_wf</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Copies the H_apply buffer to psi_coef.
|
|||
|
|
After calling this subroutine, N_det, psi_det and psi_coef need to be touched</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="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="utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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></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">generate_all_alpha_beta_det_products()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_selection()</span></code></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">normalize()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_duplicates_in_psi_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.copy_psi_bilinear_to_psi:">
|
|||
|
|
<code class="descname">copy_psi_bilinear_to_psi:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.copy_psi_bilinear_to_psi:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">copy_psi_bilinear_to_psi</span><span class="p">(</span><span class="n">psi</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Overwrites <a class="reference internal" href="#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a> and <a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a> with the wave function
|
|||
|
|
in bilinear order</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.create_microlist:">
|
|||
|
|
<code class="descname">create_microlist:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_microlist:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/filter_connected.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">create_microlist</span><span class="p">(</span><span class="n">minilist</span><span class="p">,</span> <span class="n">N_minilist</span><span class="p">,</span> <span class="n">key_mask</span><span class="p">,</span> <span class="n">microlist</span><span class="p">,</span> <span class="n">idx_microlist</span><span class="p">,</span> <span class="n">N_microlist</span><span class="p">,</span> <span class="n">ptr_microlist</span><span class="p">,</span> <span class="n">Nint</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="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><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</span></code></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">bitstring_to_list()</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.create_minilist:">
|
|||
|
|
<code class="descname">create_minilist:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_minilist:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">create_minilist</span><span class="p">(</span><span class="n">key_mask</span><span class="p">,</span> <span class="n">fullList</span><span class="p">,</span> <span class="n">miniList</span><span class="p">,</span> <span class="n">idx_miniList</span><span class="p">,</span> <span class="n">N_fullList</span><span class="p">,</span> <span class="n">N_miniList</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">perturb_buffer_by_mono_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_qdpt()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.create_minilist_find_previous:">
|
|||
|
|
<code class="descname">create_minilist_find_previous:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_minilist_find_previous:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">create_minilist_find_previous</span><span class="p">(</span><span class="n">key_mask</span><span class="p">,</span> <span class="n">fullList</span><span class="p">,</span> <span class="n">miniList</span><span class="p">,</span> <span class="n">N_fullList</span><span class="p">,</span> <span class="n">N_miniList</span><span class="p">,</span> <span class="n">fullMatch</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">perturb_buffer_by_mono_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_by_mono_qdpt()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.create_wf_of_psi_bilinear_matrix:">
|
|||
|
|
<code class="descname">create_wf_of_psi_bilinear_matrix:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.create_wf_of_psi_bilinear_matrix:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">create_wf_of_psi_bilinear_matrix</span><span class="p">(</span><span class="n">truncate</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Generates a wave function containing all possible products
|
|||
|
|
of $alpha$ and $beta$ determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix" title="psi_bilinear_matrix"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix</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="#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="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">generate_all_alpha_beta_det_products()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.decode_exc:">
|
|||
|
|
<code class="descname">decode_exc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.decode_exc:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">decode_exc</span><span class="p">(</span><span class="n">exc</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">h1</span><span class="p">,</span><span class="n">p1</span><span class="p">,</span><span class="n">h2</span><span class="p">,</span><span class="n">p2</span><span class="p">,</span><span class="n">s1</span><span class="p">,</span><span class="n">s2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Decodes the exc arrays returned by get_excitation.
|
|||
|
|
h1,h2 : Holes
|
|||
|
|
p1,p2 : Particles
|
|||
|
|
s1,s2 : Spins (1:alpha, 2:beta)
|
|||
|
|
degree : Degree of excitation</p>
|
|||
|
|
<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">diag_h_mat_elem_fock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_moller_plesset()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.decode_exc_spin:">
|
|||
|
|
<code class="descname">decode_exc_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.decode_exc_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">decode_exc_spin</span><span class="p">(</span><span class="n">exc</span><span class="p">,</span><span class="n">h1</span><span class="p">,</span><span class="n">p1</span><span class="p">,</span><span class="n">h2</span><span class="p">,</span><span class="n">p2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Decodes the exc arrays returned by get_excitation.</p>
|
|||
|
|
<p>h1,h2 : Holes</p>
|
|||
|
|
<p>p1,p2 : Particles</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></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.det_inf:">
|
|||
|
|
<code class="descname">det_inf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.det_inf:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/sort_dets_ab.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">det_inf</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span> <span class="n">key2</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Ordering function for determinants.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.det_search_key:">
|
|||
|
|
<code class="descname">det_search_key:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.det_search_key:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.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="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">det_search_key</span><span class="p">(</span><span class="n">det</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Return an integer*8 corresponding to a determinant index for searching</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</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.detcmp:">
|
|||
|
|
<code class="descname">detcmp:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.detcmp:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.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="n">function</span> <span class="n">detCmp</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.deteq:">
|
|||
|
|
<code class="descname">deteq:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.deteq:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">detEq</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.diag_h_mat_elem:">
|
|||
|
|
<code class="descname">diag_h_mat_elem:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.diag_h_mat_elem:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.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="n">function</span> <span class="n">diag_H_mat_elem</span><span class="p">(</span><span class="n">det_in</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|i rangle$.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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>
|
|||
|
|
</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>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_operator()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.diag_h_mat_elem_fock:">
|
|||
|
|
<code class="descname">diag_h_mat_elem_fock:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.diag_h_mat_elem_fock:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.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="n">function</span> <span class="n">diag_H_mat_elem_fock</span><span class="p">(</span><span class="n">det_ref</span><span class="p">,</span><span class="n">det_pert</span><span class="p">,</span><span class="n">fock_diag_tmp</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|i rangle$ when $i$ is at most a double excitation from
|
|||
|
|
a reference.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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><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">decode_exc()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.diag_h_mat_elem_one_e:">
|
|||
|
|
<code class="descname">diag_h_mat_elem_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.diag_h_mat_elem_one_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.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="n">function</span> <span class="n">diag_H_mat_elem_one_e</span><span class="p">(</span><span class="n">det_in</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|i rangle$.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.diag_s_mat_elem:">
|
|||
|
|
<code class="descname">diag_s_mat_elem:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.diag_s_mat_elem:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.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="n">function</span> <span class="n">diag_S_mat_elem</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns <i|S^2|i></p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.diag_wee_mat_elem:">
|
|||
|
|
<code class="descname">diag_wee_mat_elem:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.diag_wee_mat_elem:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.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="n">function</span> <span class="n">diag_wee_mat_elem</span><span class="p">(</span><span class="n">det_in</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|i rangle$.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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>
|
|||
|
|
</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>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">a_operator_two_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ac_operator_two_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.do_mono_excitation:">
|
|||
|
|
<code class="descname">do_mono_excitation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.do_mono_excitation:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/create_excitations.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">do_mono_excitation</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span><span class="n">i_hole</span><span class="p">,</span><span class="n">i_particle</span><span class="p">,</span><span class="n">ispin</span><span class="p">,</span><span class="n">i_ok</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
|
|||
|
|
on key_in
|
|||
|
|
ispin = 1 == alpha
|
|||
|
|
ispin = 2 == beta
|
|||
|
|
i_ok = 1 == the excitation is possible
|
|||
|
|
i_ok = -1 == the excitation is not possible</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</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">example_determinants()</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.example_determinants:">
|
|||
|
|
<code class="descname">example_determinants:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.example_determinants:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/example.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">example_determinants</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>subroutine that illustrates the main features available in determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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><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="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></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>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">debug_det()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">decode_exc()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">do_mono_excitation()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.example_determinants_psi_det:">
|
|||
|
|
<code class="descname">example_determinants_psi_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.example_determinants_psi_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/example.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">example_determinants_psi_det</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>subroutine that illustrates the main features available in determinants using the psi_det/psi_coef</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</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">routine_example_psi_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</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.fill_h_apply_buffer_no_selection:">
|
|||
|
|
<code class="descname">fill_h_apply_buffer_no_selection:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.fill_h_apply_buffer_no_selection:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">fill_H_apply_buffer_no_selection</span><span class="p">(</span><span class="n">n_selected</span><span class="p">,</span><span class="n">det_buffer</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">iproc</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Fill the H_apply buffer with determiants for <abbr title="Configuration Interaction with Single and Double Excitations">CISD</abbr></p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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></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">generate_all_alpha_beta_det_products()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_pt2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_selection()</span></code></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">omp_set_lock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">omp_unset_lock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">resize_h_apply_buffer()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.filter_connected:">
|
|||
|
|
<code class="descname">filter_connected:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.filter_connected:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/filter_connected.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">filter_connected</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Filters out the determinants that are not connected by H</p>
|
|||
|
|
<p>returns the array idx which contains the index of the</p>
|
|||
|
|
<p>determinants in the array key1 that interact</p>
|
|||
|
|
<p>via the H operator with key2.</p>
|
|||
|
|
<p>idx(0) is the number of determinants that interact with key1</p>
|
|||
|
|
<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">get_uj_s2_ui()</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.filter_connected_i_h_psi0:">
|
|||
|
|
<code class="descname">filter_connected_i_h_psi0:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.filter_connected_i_h_psi0:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/filter_connected.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">filter_connected_i_H_psi0</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the array idx which contains the index of the</p>
|
|||
|
|
<p>determinants in the array key1 that interact</p>
|
|||
|
|
<p>via the H operator with key2.</p>
|
|||
|
|
<p>idx(0) is the number of determinants that interact with key1</p>
|
|||
|
|
<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">i_h_psi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi_minilist()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_s2_psi_minilist()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.filter_not_connected:">
|
|||
|
|
<code class="descname">filter_not_connected:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.filter_not_connected:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/filter_connected.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">filter_not_connected</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the array idx which contains the index of the</p>
|
|||
|
|
<p>determinants in the array key1 that DO NOT interact</p>
|
|||
|
|
<p>via the H operator with key2.</p>
|
|||
|
|
<p>idx(0) is the number of determinants that DO NOT interact with key1</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.generate_all_alpha_beta_det_products:">
|
|||
|
|
<code class="descname">generate_all_alpha_beta_det_products:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.generate_all_alpha_beta_det_products:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">generate_all_alpha_beta_det_products</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Creates a wave function from all possible $alpha times beta$ determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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></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">create_wf_of_psi_bilinear_matrix()</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">copy_h_apply_buffer_to_wf()</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>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.c0_weight" title="c0_weight"><code class="xref c c-data docutils literal notranslate"><span class="pre">c0_weight</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_doubles:">
|
|||
|
|
<code class="descname">get_all_spin_doubles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">Nint</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</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">
|
|||
|
|
</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">get_all_spin_doubles_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_doubles_1:">
|
|||
|
|
<code class="descname">get_all_spin_doubles_1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles_1:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles_1</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_doubles()</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.get_all_spin_doubles_2:">
|
|||
|
|
<code class="descname">get_all_spin_doubles_2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles_2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles_2</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_doubles()</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.get_all_spin_doubles_3:">
|
|||
|
|
<code class="descname">get_all_spin_doubles_3:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles_3:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles_3</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_doubles()</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.get_all_spin_doubles_4:">
|
|||
|
|
<code class="descname">get_all_spin_doubles_4:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles_4:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles_4</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_doubles()</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.get_all_spin_doubles_n_int:">
|
|||
|
|
<code class="descname">get_all_spin_doubles_n_int:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_doubles_n_int:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_doubles_N_int</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_doubles()</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.get_all_spin_singles:">
|
|||
|
|
<code class="descname">get_all_spin_singles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">Nint</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc" title="singles_alpha_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.singles_alpha_csc_idx" title="singles_alpha_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_alpha_csc_idx</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc" title="singles_beta_csc"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.singles_beta_csc_idx" title="singles_beta_csc_idx"><code class="xref c c-data docutils literal notranslate"><span class="pre">singles_beta_csc_idx</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">get_all_spin_singles_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_1:">
|
|||
|
|
<code class="descname">get_all_spin_singles_1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_1:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_1</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_singles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_2:">
|
|||
|
|
<code class="descname">get_all_spin_singles_2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_2</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_singles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_3:">
|
|||
|
|
<code class="descname">get_all_spin_singles_3:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_3:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_3</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_singles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_4:">
|
|||
|
|
<code class="descname">get_all_spin_singles_4:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_4:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_4</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<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">get_all_spin_singles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">Nint</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</p>
|
|||
|
|
<p>Warning: The buffer is transposed.</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles_1:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles_1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles_1:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles_1</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $alpha$ determinants.</p>
|
|||
|
|
<p>/!: The buffer is transposed !</p>
|
|||
|
|
<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">get_all_spin_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles_2:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles_2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles_2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles_2</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<p>/!: The buffer is transposed !</p>
|
|||
|
|
<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">get_all_spin_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles_3:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles_3:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles_3:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles_3</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<p>/!: The buffer is transposed !</p>
|
|||
|
|
<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">get_all_spin_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles_4:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles_4:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles_4:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles_4</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<p>/!: The buffer is transposed !</p>
|
|||
|
|
<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">get_all_spin_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_and_doubles_n_int:">
|
|||
|
|
<code class="descname">get_all_spin_singles_and_doubles_n_int:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_and_doubles_n_int:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_and_doubles_N_int</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">doubles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">,</span> <span class="n">n_doubles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single and double excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</p>
|
|||
|
|
<p>/!: The buffer is transposed !</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_all_spin_singles_n_int:">
|
|||
|
|
<code class="descname">get_all_spin_singles_n_int:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_all_spin_singles_n_int:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f_template_1291</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_all_spin_singles_N_int</span><span class="p">(</span><span class="n">buffer</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">spindet</span><span class="p">,</span> <span class="n">size_buffer</span><span class="p">,</span> <span class="n">singles</span><span class="p">,</span> <span class="n">n_singles</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the indices of all the single excitations in the list of
|
|||
|
|
unique $lpha$ determinants.</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_all_spin_singles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_double_excitation:">
|
|||
|
|
<code class="descname">get_double_excitation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_double_excitation:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_double_excitation</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the two excitation operators between two doubly excited determinants and the phase.</p>
|
|||
|
|
<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">diag_h_mat_elem_fock()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_two_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_verbose()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_double_excitation_spin:">
|
|||
|
|
<code class="descname">get_double_excitation_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_double_excitation_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_double_excitation_spin</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the two excitation operators between two doubly excited spin-determinants
|
|||
|
|
and the phase.</p>
|
|||
|
|
<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">get_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_double_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation:">
|
|||
|
|
<code class="descname">get_excitation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation operators between two determinants and the phase.</p>
|
|||
|
|
<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">example_determinants()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_phase()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_moller_plesset()</span></code></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">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree:">
|
|||
|
|
<code class="descname">get_excitation_degree:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation degree between two determinants.</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="generators_full.html#c.degree_max_generators" title="degree_max_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_generators</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diag_h_mat_elem_fock()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_one_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_two_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_verbose()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.max_degree_exc" title="max_degree_exc"><code class="xref c c-data docutils literal notranslate"><span class="pre">max_degree_exc</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas" title="psi_non_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_qdpt()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree_spin:">
|
|||
|
|
<code class="descname">get_excitation_degree_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_spin</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation degree between two determinants.</p>
|
|||
|
|
<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">get_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">select_singles_and_doubles()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree_vector:">
|
|||
|
|
<code class="descname">get_excitation_degree_vector:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_vector:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_vector</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Applies get_excitation_degree to an array of determinants.</p>
|
|||
|
|
<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">routine_example_psi_det()</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.get_excitation_degree_vector_double_alpha_beta:">
|
|||
|
|
<code class="descname">get_excitation_degree_vector_double_alpha_beta:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_vector_double_alpha_beta:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_vector_double_alpha_beta</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Applies get_excitation_degree to an array of determinants and return only the
|
|||
|
|
single excitations and the connections through exchange integrals.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree_vector_mono:">
|
|||
|
|
<code class="descname">get_excitation_degree_vector_mono:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_vector_mono:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_vector_mono</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Applies get_excitation_degree to an array of determinants and returns only
|
|||
|
|
the single excitations.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree_vector_mono_or_exchange:">
|
|||
|
|
<code class="descname">get_excitation_degree_vector_mono_or_exchange:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_vector_mono_or_exchange:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_vector_mono_or_exchange</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Applies get_excitation_degree to an array of determinants and return only the
|
|||
|
|
single excitations and the connections through exchange integrals.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_excitation_degree_vector_mono_or_exchange_verbose:">
|
|||
|
|
<code class="descname">get_excitation_degree_vector_mono_or_exchange_verbose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_degree_vector_mono_or_exchange_verbose:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_degree_vector_mono_or_exchange_verbose</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">idx</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Applies get_excitation_degree to an array of determinants and return only the single
|
|||
|
|
excitations and the connections through exchange integrals.</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">
|
|||
|
|
</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">debug_det()</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.get_excitation_spin:">
|
|||
|
|
<code class="descname">get_excitation_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_excitation_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_excitation_spin</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">degree</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation operators between two determinants and the phase.</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_index_in_psi_det_alpha_unique:">
|
|||
|
|
<code class="descname">get_index_in_psi_det_alpha_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_index_in_psi_det_alpha_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="n">function</span> <span class="n">get_index_in_psi_det_alpha_unique</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the index of the determinant in the <a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a> array</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></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.get_index_in_psi_det_beta_unique:">
|
|||
|
|
<code class="descname">get_index_in_psi_det_beta_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_index_in_psi_det_beta_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="n">function</span> <span class="n">get_index_in_psi_det_beta_unique</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the index of the determinant in the <a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a> array</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></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.get_index_in_psi_det_sorted_bit:">
|
|||
|
|
<code class="descname">get_index_in_psi_det_sorted_bit:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_index_in_psi_det_sorted_bit:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.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="n">function</span> <span class="n">get_index_in_psi_det_sorted_bit</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the index of the determinant in the <code class="docutils literal notranslate"><span class="pre">psi_det_sorted_bit</span></code> array</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_mono_excitation:">
|
|||
|
|
<code class="descname">get_mono_excitation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mono_excitation:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_mono_excitation</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation operator between two singly excited determinants and the phase.</p>
|
|||
|
|
<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">diag_h_mat_elem_fock()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_one_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_two_e()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_verbose()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_mono_excitation_from_fock:">
|
|||
|
|
<code class="descname">get_mono_excitation_from_fock:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mono_excitation_from_fock:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/single_excitations.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_mono_excitation_from_fock</span><span class="p">(</span><span class="n">det_1</span><span class="p">,</span><span class="n">det_2</span><span class="p">,</span><span class="n">h</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">spin</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">hij</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="#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></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">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_mono_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_s2()</span></code></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">bitstring_to_list_ab()</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.get_mono_excitation_spin:">
|
|||
|
|
<code class="descname">get_mono_excitation_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mono_excitation_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_mono_excitation_spin</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span><span class="n">det2</span><span class="p">,</span><span class="n">exc</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the excitation operator between two singly excited determinants and the phase.</p>
|
|||
|
|
<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">get_excitation_spin()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_double_alpha_beta()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_mono_spin()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j_mono_spin_one_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_wee_j_mono()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_occupation_from_dets:">
|
|||
|
|
<code class="descname">get_occupation_from_dets:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_occupation_from_dets:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_occupation_from_dets</span><span class="p">(</span><span class="n">istate</span><span class="p">,</span><span class="n">occupation</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the average occupation of the MOs</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="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="#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>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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_phase:">
|
|||
|
|
<code class="descname">get_phase:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_phase:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_phase</span><span class="p">(</span><span class="n">key1</span><span class="p">,</span><span class="n">key2</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns the phase between key1 and key2.</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation()</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.get_phasemask_bit:">
|
|||
|
|
<code class="descname">get_phasemask_bit:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_phasemask_bit:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_phasemask_bit</span><span class="p">(</span><span class="n">det1</span><span class="p">,</span> <span class="n">pm</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_s2:">
|
|||
|
|
<code class="descname">get_s2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_s2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_s2</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">s2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns <S^2></p>
|
|||
|
|
<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">get_uj_s2_ui()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_s2_psi_minilist()</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.s2_matrix_all_dets" title="s2_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">s2_u_0_nstates()</span></code></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">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.get_uj_s2_ui:">
|
|||
|
|
<code class="descname">get_uj_s2_ui:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_uj_s2_ui:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_uJ_s2_uI</span><span class="p">(</span><span class="n">psi_keys_tmp</span><span class="p">,</span><span class="n">psi_coefs_tmp</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">nmax_coefs</span><span class="p">,</span><span class="n">nmax_keys</span><span class="p">,</span><span class="n">s2</span><span class="p">,</span><span class="n">nstates</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>returns the matrix elements of S^2 “s2(i,j)” between the “nstates” states
|
|||
|
|
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)</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">
|
|||
|
|
</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">filter_connected()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.getmobiles:">
|
|||
|
|
<code class="descname">getmobiles:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.getmobiles:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/filter_connected.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">getMobiles</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">key_mask</span><span class="p">,</span> <span class="n">mobiles</span><span class="p">,</span><span class="n">Nint</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="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><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_moller_plesset()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</span></code></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">bitstring_to_list()</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.i_h_j:">
|
|||
|
|
<code class="descname">i_h_j:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are 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.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>
|
|||
|
|
</ul>
|
|||
|
|
</td><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="selectors_utils.html#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>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">example_determinants()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d0()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d1()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi_minilist()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_qdpt()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">routine_example_psi_det()</span></code></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">bitstring_to_list_ab()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_from_fock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_j_double_alpha_beta:">
|
|||
|
|
<code class="descname">i_h_j_double_alpha_beta:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_double_alpha_beta:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_double_alpha_beta</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants differing by
|
|||
|
|
an opposite-spin double excitation.</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.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>
|
|||
|
|
</ul>
|
|||
|
|
</td><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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></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_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></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">get_mono_excitation_spin()</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.i_h_j_double_spin:">
|
|||
|
|
<code class="descname">i_h_j_double_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_double_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_double_spin</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants differing by
|
|||
|
|
a same-spin double excitation.</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>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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></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_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></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">get_double_excitation_spin()</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.i_h_j_mono_spin:">
|
|||
|
|
<code class="descname">i_h_j_mono_spin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_mono_spin:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_mono_spin</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">spin</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants differing by
|
|||
|
|
a single excitation.</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>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp_work_n_int()</span></code></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">get_mono_excitation_from_fock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_j_mono_spin_one_e:">
|
|||
|
|
<code class="descname">i_h_j_mono_spin_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_mono_spin_one_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_mono_spin_one_e</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">spin</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants differing by
|
|||
|
|
a single excitation.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></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">get_mono_excitation_spin()</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.i_h_j_one_e:">
|
|||
|
|
<code class="descname">i_h_j_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_one_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_one_e</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</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">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_j_s2:">
|
|||
|
|
<code class="descname">i_h_j_s2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_s2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_s2</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">,</span><span class="n">s2</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ and $langle i|S^2|j rangle$
|
|||
|
|
where $i$ and $j$ are 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.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>
|
|||
|
|
</ul>
|
|||
|
|
</td><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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></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>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation_from_fock()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_j_two_e:">
|
|||
|
|
<code class="descname">i_h_j_two_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_two_e:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_two_e</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
<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>
|
|||
|
|
</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="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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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></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>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mono_excitation_wee()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_j_verbose:">
|
|||
|
|
<code class="descname">i_h_j_verbose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_j_verbose:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_j_verbose</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">hij</span><span class="p">,</span><span class="n">hmono</span><span class="p">,</span><span class="n">hdouble</span><span class="p">,</span><span class="n">phase</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_beta_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</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><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_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></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>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_double_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mono_excitation()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_psi:">
|
|||
|
|
<code class="descname">i_h_psi:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_psi:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_psi</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">coef</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">,</span><span class="n">Ndet_max</span><span class="p">,</span><span class="n">Nstate</span><span class="p">,</span><span class="n">i_H_psi_array</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|Psi rangle = sum_J c_J langle i | H | J rangle$.</p>
|
|||
|
|
<p>Uses filter_connected_i_H_psi0 to get all the $|J rangle$ to which $|i rangle$
|
|||
|
|
is connected.
|
|||
|
|
The i_H_psi_minilist is much faster but requires to build the
|
|||
|
|
minilists.</p>
|
|||
|
|
<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">pt2_epstein_nesbet_2x2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_epstein_nesbet_2x2_no_ci_diag()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_small_contributions()</span></code></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">filter_connected_i_h_psi0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_h_psi_minilist:">
|
|||
|
|
<code class="descname">i_h_psi_minilist:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_h_psi_minilist:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_H_psi_minilist</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">idx_key</span><span class="p">,</span><span class="n">N_minilist</span><span class="p">,</span><span class="n">coef</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">,</span><span class="n">Ndet_max</span><span class="p">,</span><span class="n">Nstate</span><span class="p">,</span><span class="n">i_H_psi_array</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|H|Psi rangle = sum_J c_J langle i|H|Jrangle$.</p>
|
|||
|
|
<p>Uses filter_connected_i_H_psi0 to get all the $|J rangle$ to which $|i rangle$
|
|||
|
|
is connected. The $|Jrangle$ are searched in short pre-computed lists.</p>
|
|||
|
|
<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">pt2_dummy()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_epstein_nesbet()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_moller_plesset()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_qdpt()</span></code></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">filter_connected_i_h_psi0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_s2_psi_minilist:">
|
|||
|
|
<code class="descname">i_s2_psi_minilist:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_s2_psi_minilist:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_S2_psi_minilist</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">idx_key</span><span class="p">,</span><span class="n">N_minilist</span><span class="p">,</span><span class="n">coef</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">,</span><span class="n">Ndet_max</span><span class="p">,</span><span class="n">Nstate</span><span class="p">,</span><span class="n">i_S2_psi_array</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes $langle i|S^2|Psi rangle = sum_J c_J langle i|S^2|J rangle$.</p>
|
|||
|
|
<p>Uses filter_connected_i_H_psi0 to get all the $|Jrangle$ to which $|irangle$
|
|||
|
|
is connected. The $|Jrangle$ are searched in short pre-computed lists.</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">filter_connected_i_h_psi0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.i_wee_j_mono:">
|
|||
|
|
<code class="descname">i_wee_j_mono:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_wee_j_mono:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/slater_rules_wee_mono.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i_Wee_j_mono</span><span class="p">(</span><span class="n">key_i</span><span class="p">,</span><span class="n">key_j</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">spin</span><span class="p">,</span><span class="n">hij</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns $langle i|H|j rangle$ where $i$ and $j$ are determinants differing by a
|
|||
|
|
single excitation.</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>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_1()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_3()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_4()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp_work_n_int()</span></code></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">get_mono_excitation_spin()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mono_excitation_wee()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_connected_to:">
|
|||
|
|
<code class="descname">is_connected_to:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_connected_to:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_connected_to</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns <code class="docutils literal notranslate"><span class="pre">true</span></code> if determinant <code class="docutils literal notranslate"><span class="pre">key</span></code> is connected to <code class="docutils literal notranslate"><span class="pre">keys</span></code></p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_connected_to_by_mono:">
|
|||
|
|
<code class="descname">is_connected_to_by_mono:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_connected_to_by_mono:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_connected_to_by_mono</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">keys</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns <code class="docutils literal notranslate"><span class="pre">true</span></code> is <code class="docutils literal notranslate"><span class="pre">key</span></code> is connected to <code class="docutils literal notranslate"><span class="pre">keys</span></code> by a single excitation.</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_in_wavefunction:">
|
|||
|
|
<code class="descname">is_in_wavefunction:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_in_wavefunction:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_in_wavefunction</span><span class="p">(</span><span class="n">key</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p><code class="docutils literal notranslate"><span class="pre">true</span></code> if the determinant <code class="docutils literal notranslate"><span class="pre">det</span></code> is in the wave function</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.is_spin_flip_possible:">
|
|||
|
|
<code class="descname">is_spin_flip_possible:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.is_spin_flip_possible:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/create_excitations.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="n">function</span> <span class="n">is_spin_flip_possible</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span><span class="n">i_flip</span><span class="p">,</span><span class="n">ispin</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>returns <code class="docutils literal notranslate"><span class="pre">true</span></code> if the spin-flip of spin ispin in the orbital i_flip is possible
|
|||
|
|
on key_in</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.make_s2_eigenfunction:">
|
|||
|
|
<code class="descname">make_s2_eigenfunction:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.make_s2_eigenfunction:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">make_s2_eigenfunction</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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="#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></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">copy_h_apply_buffer_to_wf()</span></code></li>
|
|||
|
|
<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">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_to_dets()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">occ_pattern_to_dets_size()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_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="#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="#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="#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="#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="#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="#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="#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="#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="#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.mono_excitation_wee:">
|
|||
|
|
<code class="descname">mono_excitation_wee:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mono_excitation_wee:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/mono_excitations_bielec.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">mono_excitation_wee</span><span class="p">(</span><span class="n">det_1</span><span class="p">,</span><span class="n">det_2</span><span class="p">,</span><span class="n">h</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">spin</span><span class="p">,</span><span class="n">phase</span><span class="p">,</span><span class="n">hij</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="#c.ref_closed_shell_bitmask" title="ref_closed_shell_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_closed_shell_bitmask</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></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">i_h_j_two_e()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_wee_j_mono()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_list_ab()</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.occ_pattern_of_det:">
|
|||
|
|
<code class="descname">occ_pattern_of_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.occ_pattern_of_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">occ_pattern_of_det</span><span class="p">(</span><span class="n">d</span><span class="p">,</span><span class="n">o</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Transforms a determinant to an occupation pattern</p>
|
|||
|
|
<p>occ(:,1) : Single occupations</p>
|
|||
|
|
<p>occ(:,2) : Double occupations</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.occ_pattern_search_key:">
|
|||
|
|
<code class="descname">occ_pattern_search_key:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.occ_pattern_search_key:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/connected_to_ref.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="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">occ_pattern_search_key</span><span class="p">(</span><span class="n">det</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Return an integer*8 corresponding to a determinant index for searching</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">elec_alpha_num</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.occ_pattern_to_dets:">
|
|||
|
|
<code class="descname">occ_pattern_to_dets:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.occ_pattern_to_dets:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">occ_pattern_to_dets</span><span class="p">(</span><span class="n">o</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">n_alpha</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Generate all possible determinants for a give occ_pattern</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.binom_int" title="binom_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_selection_buffer_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.occ_pattern_to_dets_size:">
|
|||
|
|
<code class="descname">occ_pattern_to_dets_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.occ_pattern_to_dets_size:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/occ_pattern.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">occ_pattern_to_dets_size</span><span class="p">(</span><span class="n">o</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">n_alpha</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Number of possible determinants for a given occ_pattern</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="utils.html#c.binom_int" title="binom_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_s2_eigenfunction()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_selection_buffer_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.pull_pt2:">
|
|||
|
|
<code class="descname">pull_pt2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pull_pt2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pull_pt2</span><span class="p">(</span><span class="n">zmq_socket_pull</span><span class="p">,</span><span class="n">pt2</span><span class="p">,</span><span class="n">norm_pert</span><span class="p">,</span><span class="n">H_pert_diag</span><span class="p">,</span><span class="n">i_generator</span><span class="p">,</span><span class="n">N_st</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">task_id</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Pull <abbr title="Second order perturbative correction">PT2</abbr> calculation in the collector</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.push_pt2:">
|
|||
|
|
<code class="descname">push_pt2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.push_pt2:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">push_pt2</span><span class="p">(</span><span class="n">zmq_socket_push</span><span class="p">,</span><span class="n">pt2</span><span class="p">,</span><span class="n">norm_pert</span><span class="p">,</span><span class="n">H_pert_diag</span><span class="p">,</span><span class="n">i_generator</span><span class="p">,</span><span class="n">N_st</span><span class="p">,</span><span class="n">task_id</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Push <abbr title="Second order perturbative correction">PT2</abbr> calculation to the collector</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.read_dets:">
|
|||
|
|
<code class="descname">read_dets:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.read_dets:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">read_dets</span><span class="p">(</span><span class="n">det</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Reads the determinants from the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_determinants_bit_kind()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_determinants_n_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_determinants_psi_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.remove_duplicates_in_psi_det:">
|
|||
|
|
<code class="descname">remove_duplicates_in_psi_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.remove_duplicates_in_psi_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">remove_duplicates_in_psi_det</span><span class="p">(</span><span class="n">found_duplicates</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Removes duplicate determinants in the wave function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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="#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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det" 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="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">copy_h_apply_buffer_to_wf()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.resize_h_apply_buffer:">
|
|||
|
|
<code class="descname">resize_h_apply_buffer:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.resize_h_apply_buffer:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/h_apply.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">resize_H_apply_buffer</span><span class="p">(</span><span class="n">new_size</span><span class="p">,</span><span class="n">iproc</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Resizes the H_apply buffer of proc iproc. The buffer lock should
|
|||
|
|
be set before calling this function.</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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></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">fill_h_apply_buffer_no_selection()</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_selection()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.routine_example_psi_det:">
|
|||
|
|
<code class="descname">routine_example_psi_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine_example_psi_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/example.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">routine_example_psi_det</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>subroutine that illustrates the main features available in determinants using many determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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></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">example_determinants_psi_det()</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">debug_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_excitation_degree_vector()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_j()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.s2_u_0:">
|
|||
|
|
<code class="descname">s2_u_0:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.s2_u_0:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">S2_u_0</span><span class="p">(</span><span class="n">v_0</span><span class="p">,</span><span class="n">u_0</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">keys_tmp</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes v_0 = S^2|u_0></p>
|
|||
|
|
<p>n : number of determinants</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">s2_u_0_nstates()</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.s2_u_0_nstates:">
|
|||
|
|
<code class="descname">s2_u_0_nstates:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.s2_u_0_nstates:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">S2_u_0_nstates</span><span class="p">(</span><span class="n">v_0</span><span class="p">,</span><span class="n">u_0</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">keys_tmp</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">N_st</span><span class="p">,</span><span class="n">sze_8</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes v_0 = S^2|u_0></p>
|
|||
|
|
<p>n : number of determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">s2_u_0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">u_0_s2_u_0()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_s2()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ab_v()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ba_v()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.save_natural_mos:">
|
|||
|
|
<code class="descname">save_natural_mos:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_natural_mos:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_natural_mos</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save natural orbitals, obtained by diagonalization of the one-body density matrix in
|
|||
|
|
the <abbr title="Molecular Orbital">MO</abbr> basis</p>
|
|||
|
|
<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">save_natorb()</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">save_mos()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">set_natural_mos()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></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.save_ref_determinant:">
|
|||
|
|
<code class="descname">save_ref_determinant:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_ref_determinant:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_ref_determinant</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_natorb()</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">save_wavefunction_general()</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.save_wavefunction:">
|
|||
|
|
<code class="descname">save_wavefunction:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_wavefunction:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_wavefunction</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save the wave function into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_wf</span></code></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="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_selection()</span></code></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">save_wavefunction_general()</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.save_wavefunction_general:">
|
|||
|
|
<code class="descname">save_wavefunction_general:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_wavefunction_general:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_wavefunction_general</span><span class="p">(</span><span class="n">ndet</span><span class="p">,</span><span class="n">nstates</span><span class="p">,</span><span class="n">psidet</span><span class="p">,</span><span class="n">dim_psicoef</span><span class="p">,</span><span class="n">psicoef</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save the wave function into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</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">save_ref_determinant()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_truncated()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_unsorted()</span></code></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">ezfio_set_determinants_bit_kind()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_mo_label()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_states()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_psi_coef()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_psi_det()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">normalize()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.save_wavefunction_specified:">
|
|||
|
|
<code class="descname">save_wavefunction_specified:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_wavefunction_specified:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_wavefunction_specified</span><span class="p">(</span><span class="n">ndet</span><span class="p">,</span><span class="n">nstates</span><span class="p">,</span><span class="n">psidet</span><span class="p">,</span><span class="n">psicoef</span><span class="p">,</span><span class="n">ndetsave</span><span class="p">,</span><span class="n">index_det_save</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save the wave function into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</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><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_bit_kind()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_mo_label()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_det()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_n_states()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_psi_coef()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_determinants_psi_det()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_int()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.save_wavefunction_truncated:">
|
|||
|
|
<code class="descname">save_wavefunction_truncated:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_wavefunction_truncated:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_wavefunction_truncated</span><span class="p">(</span><span class="n">thr</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save the wave function into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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>
|
|||
|
|
</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">save_wavefunction_general()</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.save_wavefunction_unsorted:">
|
|||
|
|
<code class="descname">save_wavefunction_unsorted:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_wavefunction_unsorted:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_wavefunction_unsorted</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Save the wave function into the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> file</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="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>
|
|||
|
|
</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">save_wavefunction_general()</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.set_natural_mos:">
|
|||
|
|
<code class="descname">set_natural_mos:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_natural_mos:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/density_matrix.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_natural_mos</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Set natural orbitals, obtained by diagonalization of the one-body density matrix
|
|||
|
|
in the <abbr title="Molecular Orbital">MO</abbr> basis</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.one_e_dm_mo" title="one_e_dm_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo</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">save_natural_mos()</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">mo_as_svd_vectors_of_mo_matrix_eig()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_occ" title="mo_occ"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_occ</span></code></a></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.sort_dets_ab:">
|
|||
|
|
<code class="descname">sort_dets_ab:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sort_dets_ab:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/sort_dets_ab.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sort_dets_ab</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">shortcut</span><span class="p">,</span> <span class="n">N_key</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Deprecated routine</p>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">tamiser()</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.sort_dets_ab_v:">
|
|||
|
|
<code class="descname">sort_dets_ab_v:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sort_dets_ab_v:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/sort_dets_ab.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sort_dets_ab_v</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span> <span class="n">key_out</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">shortcut</span><span class="p">,</span> <span class="n">version</span><span class="p">,</span> <span class="n">N_key</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Deprecated routine</p>
|
|||
|
|
<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">s2_u_0_nstates()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ba_v()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">tamiser()</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.sort_dets_ba_v:">
|
|||
|
|
<code class="descname">sort_dets_ba_v:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sort_dets_ba_v:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/sort_dets_ab.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sort_dets_ba_v</span><span class="p">(</span><span class="n">key_in</span><span class="p">,</span> <span class="n">key_out</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">shortcut</span><span class="p">,</span> <span class="n">version</span><span class="p">,</span> <span class="n">N_key</span><span class="p">,</span> <span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Deprecated routine</p>
|
|||
|
|
<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">s2_u_0_nstates()</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">sort_dets_ab_v()</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.sort_dets_by_det_search_key:">
|
|||
|
|
<code class="descname">sort_dets_by_det_search_key:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sort_dets_by_det_search_key:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/determinants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sort_dets_by_det_search_key</span><span class="p">(</span><span class="n">Ndet</span><span class="p">,</span> <span class="n">det_in</span><span class="p">,</span> <span class="n">coef_in</span><span class="p">,</span> <span class="n">sze</span><span class="p">,</span> <span class="n">det_out</span><span class="p">,</span> <span class="n">coef_out</span><span class="p">,</span> <span class="n">N_st</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Determinants are sorted according to their <code class="xref c c-func docutils literal notranslate"><span class="pre">det_search_key()</span></code>.
|
|||
|
|
Useful to accelerate the search of a random determinant in the wave
|
|||
|
|
function.</p>
|
|||
|
|
<p>/!The first dimension of coef_out and coef_in need to be psi_det_size</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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_cas_sorted_bit" title="psi_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_cas_sorted_bit</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_non_cas_sorted_bit" title="psi_non_cas_sorted_bit"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_non_cas_sorted_bit</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">i8sort()</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.spin_det_search_key:">
|
|||
|
|
<code class="descname">spin_det_search_key:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.spin_det_search_key:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.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="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">spin_det_search_key</span><span class="p">(</span><span class="n">det</span><span class="p">,</span><span class="n">Nint</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Returns an integer(8) corresponding to a determinant index for searching</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.tamiser:">
|
|||
|
|
<code class="descname">tamiser:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.tamiser:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/sort_dets_ab.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">tamiser</span><span class="p">(</span><span class="n">key</span><span class="p">,</span> <span class="n">idx</span><span class="p">,</span> <span class="n">no</span><span class="p">,</span> <span class="n">n</span><span class="p">,</span> <span class="n">Nint</span><span class="p">,</span> <span class="n">N_key</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<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">sort_dets_ab()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_ab_v()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.u_0_s2_u_0:">
|
|||
|
|
<code class="descname">u_0_s2_u_0:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.u_0_s2_u_0:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/s2.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">u_0_S2_u_0</span><span class="p">(</span><span class="n">e_0</span><span class="p">,</span><span class="n">u_0</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">keys_tmp</span><span class="p">,</span><span class="n">Nint</span><span class="p">,</span><span class="n">N_st</span><span class="p">,</span><span class="n">sze_8</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Computes e_0 = <u_0|S2|u_0>/<u_0|u_0></p>
|
|||
|
|
<p>n : number of determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.s_z" title="s_z"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_z</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Called by:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.s2_values" title="s2_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">s2_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">s2_u_0_nstates()</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.wf_of_psi_bilinear_matrix:">
|
|||
|
|
<code class="descname">wf_of_psi_bilinear_matrix:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.wf_of_psi_bilinear_matrix:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">wf_of_psi_bilinear_matrix</span><span class="p">(</span><span class="n">truncate</span><span class="p">)</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Generate a wave function containing all possible products
|
|||
|
|
of $alpha$ and $beta$ determinants</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</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="#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="#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.write_spindeterminants:">
|
|||
|
|
<code class="descname">write_spindeterminants:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_spindeterminants:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/spindeterminants.irp.f</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_spindeterminants</span>
|
|||
|
|
</pre></div>
|
|||
|
|
</div>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</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></tr></table>
|
|||
|
|
<p>Calls:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_bit_kind()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_n_det()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_n_det_alpha()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_n_det_beta()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_n_int()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_n_states()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_psi_coef_matrix_columns()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_psi_coef_matrix_rows()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_psi_coef_matrix_values()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_psi_det_alpha()</span></code></li>
|
|||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_spindeterminants_psi_det_beta()</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_n_det:">
|
|||
|
|
<code class="descname">zmq_get_n_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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</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 from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_n_det_alpha_unique:">
|
|||
|
|
<code class="descname">zmq_get_n_det_alpha_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_det_alpha_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_alpha_unique</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_alpha_unique from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</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>
|
|||
|
|
</ul>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_n_det_beta_unique:">
|
|||
|
|
<code class="descname">zmq_get_n_det_beta_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_det_beta_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_beta_unique</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_beta_unique from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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>
|
|||
|
|
</ul>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_n_states:">
|
|||
|
|
<code class="descname">zmq_get_n_states:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_n_states:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_states</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_states from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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>
|
|||
|
|
</ul>
|
|||
|
|
</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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_psi:">
|
|||
|
|
<code class="descname">zmq_get_psi:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.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="n">function</span> <span class="n">zmq_get_psi</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 the wave function from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#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></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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><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="#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="#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="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_psi_bilinear:">
|
|||
|
|
<code class="descname">zmq_get_psi_bilinear:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_bilinear:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.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="n">function</span> <span class="n">zmq_get_psi_bilinear</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 the wave function from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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="#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="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
<p>Touches:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
<li><a class="reference internal" href="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_psi_bilinear_matrix_columns:">
|
|||
|
|
<code class="descname">zmq_get_psi_bilinear_matrix_columns:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_bilinear_matrix_columns:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_bilinear_matrix_columns</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 psi_bilinear_matrix_columns on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_get_psi_bilinear_matrix_order:">
|
|||
|
|
<code class="descname">zmq_get_psi_bilinear_matrix_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_bilinear_matrix_order:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_bilinear_matrix_order</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 psi_bilinear_matrix_order on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_get_psi_bilinear_matrix_rows:">
|
|||
|
|
<code class="descname">zmq_get_psi_bilinear_matrix_rows:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_bilinear_matrix_rows:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_bilinear_matrix_rows</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 psi_bilinear_matrix_rows on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_get_psi_bilinear_matrix_values:">
|
|||
|
|
<code class="descname">zmq_get_psi_bilinear_matrix_values:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_bilinear_matrix_values:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_564</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_bilinear_matrix_values</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 psi_bilinear_matrix_values on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_get_psi_coef:">
|
|||
|
|
<code class="descname">zmq_get_psi_coef:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_coef:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_564</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_coef</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 psi_coef on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></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.zmq_get_psi_det:">
|
|||
|
|
<code class="descname">zmq_get_psi_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_det</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 psi_det on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_psi_det_alpha_unique:">
|
|||
|
|
<code class="descname">zmq_get_psi_det_alpha_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_det_alpha_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_det_alpha_unique</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 psi_det_alpha_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></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.zmq_get_psi_det_beta_unique:">
|
|||
|
|
<code class="descname">zmq_get_psi_det_beta_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_det_beta_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_get_psi_det_beta_unique</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 psi_det_beta_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></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.zmq_get_psi_det_size:">
|
|||
|
|
<code class="descname">zmq_get_psi_det_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_det_size:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_psi_det_size</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 psi_det_size from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="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>
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_get_psi_notouch:">
|
|||
|
|
<code class="descname">zmq_get_psi_notouch:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_get_psi_notouch:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.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="n">function</span> <span class="n">zmq_get_psi_notouch</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 the wave function from the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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="#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><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></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="#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></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_n_det:">
|
|||
|
|
<code class="descname">zmq_put_n_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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</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 on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_n_det_alpha_unique:">
|
|||
|
|
<code class="descname">zmq_put_n_det_alpha_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_det_alpha_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_alpha_unique</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_alpha_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_n_det_beta_unique:">
|
|||
|
|
<code class="descname">zmq_put_n_det_beta_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_det_beta_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_beta_unique</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_beta_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_n_states:">
|
|||
|
|
<code class="descname">zmq_put_n_states:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_n_states:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</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_states</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_states on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
<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>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_psi:">
|
|||
|
|
<code class="descname">zmq_put_psi:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.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="n">function</span> <span class="n">zmq_put_psi</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 the wave function on the qp_run scheduler</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_psi_bilinear:">
|
|||
|
|
<code class="descname">zmq_put_psi_bilinear:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_bilinear:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.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="n">function</span> <span class="n">zmq_put_psi_bilinear</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 the wave function on the qp_run scheduler</p>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_psi_bilinear_matrix_columns:">
|
|||
|
|
<code class="descname">zmq_put_psi_bilinear_matrix_columns:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_bilinear_matrix_columns:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_bilinear_matrix_columns</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 psi_bilinear_matrix_columns on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_put_psi_bilinear_matrix_order:">
|
|||
|
|
<code class="descname">zmq_put_psi_bilinear_matrix_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_bilinear_matrix_order:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_bilinear_matrix_order</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 psi_bilinear_matrix_order on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_put_psi_bilinear_matrix_rows:">
|
|||
|
|
<code class="descname">zmq_put_psi_bilinear_matrix_rows:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_bilinear_matrix_rows:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_500</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_bilinear_matrix_rows</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 psi_bilinear_matrix_rows on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_put_psi_bilinear_matrix_values:">
|
|||
|
|
<code class="descname">zmq_put_psi_bilinear_matrix_values:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_bilinear_matrix_values:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_564</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_bilinear_matrix_values</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 psi_bilinear_matrix_values on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></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.zmq_put_psi_coef:">
|
|||
|
|
<code class="descname">zmq_put_psi_coef:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_coef:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_564</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_coef</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 psi_coef on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></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.zmq_put_psi_det:">
|
|||
|
|
<code class="descname">zmq_put_psi_det:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_det:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_det</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 psi_det on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#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">
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
</ul>
|
|||
|
|
</td></tr></table>
|
|||
|
|
</dd></dl>
|
|||
|
|
|
|||
|
|
<dl class="function">
|
|||
|
|
<dt id="c.zmq_put_psi_det_alpha_unique:">
|
|||
|
|
<code class="descname">zmq_put_psi_det_alpha_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_det_alpha_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_det_alpha_unique</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 psi_det_alpha_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></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.zmq_put_psi_det_beta_unique:">
|
|||
|
|
<code class="descname">zmq_put_psi_det_beta_unique:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_det_beta_unique:" title="Permalink to this definition">¶</a></dt>
|
|||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_440</span></code></p>
|
|||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">zmq_put_psi_det_beta_unique</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 psi_det_beta_unique on the qp_run scheduler</p>
|
|||
|
|
<p>Needs:</p>
|
|||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|||
|
|
<li><a class="reference internal" href="#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|||
|
|
</ul>
|
|||
|
|
</td><td><ul class="simple">
|
|||
|
|
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</dd></dl>
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<dl class="function">
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<dt id="c.zmq_put_psi_det_size:">
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<code class="descname">zmq_put_psi_det_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.zmq_put_psi_det_size:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">determinants/zmq.irp.f_template_379</span></code></p>
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<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_psi_det_size</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>
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</pre></div>
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</div>
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<p>Put psi_det_size on the qp_run scheduler</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="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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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
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