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<div class="section" id="perturbation">
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<span id="module-perturbation"></span><h1>perturbation<a class="headerlink" href="#perturbation" title="Permalink to this headline">¶</a></h1>
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<p>All subroutines in <code class="docutils literal notranslate"><span class="pre">*.irp.f</span></code> starting with <code class="xref std std-option docutils literal notranslate"><span class="pre">pt2_</span></code> in the current directory are
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perturbation computed using the routine <code class="xref std std-option docutils literal notranslate"><span class="pre">i_H_psi</span></code>. Other cases are not allowed.
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The arguments of the <code class="xref std std-option docutils literal notranslate"><span class="pre">pt2_</span></code> are always:</p>
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<div class="highlight-fortran notranslate"><div class="highlight"><pre><span></span><span class="k">subroutine </span><span class="n">pt2_</span><span class="p">...(</span> <span class="p">&</span>
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<span class="n">psi_ref</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">psi_ref_coefs</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">E_refs</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">det_pert</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">c_pert</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">e_2_pert</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">H_pert_diag</span><span class="p">,</span> <span class="p">&</span>
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<span class="nb">Nint</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">Ndet</span><span class="p">,</span> <span class="p">&</span>
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<span class="n">N_st</span> <span class="p">)</span>
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<span class="kt">integer</span> <span class="p">,</span> <span class="k">intent</span><span class="p">(</span><span class="n">in</span><span class="p">)</span> <span class="kd">::</span> <span class="nb">Nint</span><span class="p">,</span><span class="n">Ndet</span><span class="p">,</span><span class="n">N_st</span>
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<span class="kt">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="k">intent</span><span class="p">(</span><span class="n">in</span><span class="p">)</span> <span class="kd">::</span> <span class="n">psi_ref</span><span class="p">(</span><span class="nb">Nint</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">Ndet</span><span class="p">)</span>
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<span class="kt">double precision</span> <span class="p">,</span> <span class="k">intent</span><span class="p">(</span><span class="n">in</span><span class="p">)</span> <span class="kd">::</span> <span class="n">psi_ref_coefs</span><span class="p">(</span><span class="n">Ndet</span><span class="p">,</span><span class="n">N_st</span><span class="p">)</span>
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<span class="kt">double precision</span> <span class="p">,</span> <span class="k">intent</span><span class="p">(</span><span class="n">in</span><span class="p">)</span> <span class="kd">::</span> <span class="n">E_refs</span><span class="p">(</span><span class="n">N_st</span><span class="p">)</span>
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<span class="kt">integer</span><span class="p">(</span><span class="n">bit_kind</span><span class="p">),</span> <span class="k">intent</span><span class="p">(</span><span class="n">in</span><span class="p">)</span> <span class="kd">::</span> <span class="n">det_pert</span><span class="p">(</span><span class="nb">Nint</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span>
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<span class="kt">double precision</span> <span class="p">,</span> <span class="k">intent</span><span class="p">(</span><span class="n">out</span><span class="p">)</span> <span class="kd">::</span> <span class="n">c_pert</span><span class="p">(</span><span class="n">N_st</span><span class="p">),</span><span class="n">e_2_pert</span><span class="p">(</span><span class="n">N_st</span><span class="p">),</span><span class="n">H_pert_diag</span>
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</pre></div>
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</div>
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<dl class="docutils">
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">psi_ref</span></code></dt>
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<dd>bitstring of the determinants present in the various <code class="xref std std-option docutils literal notranslate"><span class="pre">N_st</span></code> states</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">psi_ref_coefs</span></code></dt>
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<dd>coefficients of the determinants on the various <code class="xref std std-option docutils literal notranslate"><span class="pre">N_st</span></code> states</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">E_refs</span></code></dt>
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<dd>Energy of the various <code class="xref std std-option docutils literal notranslate"><span class="pre">N_st</span></code> states</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">det_pert</span></code></dt>
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<dd>Perturber determinant</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">c_pert</span></code></dt>
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<dd>Perturbative coefficients for the various states</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">e_2_pert</span></code></dt>
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<dd>Perturbative energetic contribution for the various states</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">H_pert_diag</span></code></dt>
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<dd>Diagonal <span class="math notranslate nohighlight">\(\hat H\)</span> matrix element of the perturber</dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">Nint</span></code></dt>
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<dd>Should be equal to <code class="xref std std-option docutils literal notranslate"><span class="pre">N_int</span></code></dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">Ndet</span></code></dt>
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<dd>Number of determinants <code class="xref std std-option docutils literal notranslate"><span class="pre">i</span></code> in <span class="math notranslate nohighlight">\(|\Psi \rangle\)</span> on which we apply <det_pert | <span class="math notranslate nohighlight">\(\hat H\)</span> | <code class="xref std std-option docutils literal notranslate"><span class="pre">i</span></code>></dd>
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<dt><code class="xref std std-option docutils literal notranslate"><span class="pre">N_st</span></code></dt>
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<dd>Number of states</dd>
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</dl>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-perturbation-arg-do-pt2">
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<code class="descname">do_pt2</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-perturbation-arg-do-pt2" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>If <code class="xref std std-option docutils literal notranslate"><span class="pre">True</span></code>, compute the <abbr title="Second order perturbative correction">PT2</abbr> contribution</p>
|
|
<p>Default: True</p>
|
|
</dd></dl>
|
|
|
|
<dl class="option">
|
|
<dt id="cmdoption-perturbation-arg-pt2-max">
|
|
<code class="descname">pt2_max</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-perturbation-arg-pt2-max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>The selection process stops when the largest <abbr title="Second order perturbative correction">PT2</abbr> (for all the state) is lower</p>
|
|
<p>than <a class="reference internal" href="#cmdoption-perturbation-arg-pt2-max"><code class="xref std std-option docutils literal notranslate"><span class="pre">pt2_max</span></code></a> in absolute value</p>
|
|
<p>Default: 0.0001</p>
|
|
</dd></dl>
|
|
|
|
<dl class="option">
|
|
<dt id="cmdoption-perturbation-arg-pt2-relative-error">
|
|
<code class="descname">pt2_relative_error</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-perturbation-arg-pt2-relative-error" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>Stop stochastic <abbr title="Second order perturbative correction">PT2</abbr> when the relative error is smaller than <code class="xref std std-option docutils literal notranslate"><span class="pre">PT2_relative_error</span></code></p>
|
|
<p>Default: 0.002</p>
|
|
</dd></dl>
|
|
|
|
<dl class="option">
|
|
<dt id="cmdoption-perturbation-arg-correlation-energy-ratio-max">
|
|
<code class="descname">correlation_energy_ratio_max</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-perturbation-arg-correlation-energy-ratio-max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).</p>
|
|
<p>Defined as <span class="math notranslate nohighlight">\({E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}\)</span>.</p>
|
|
<p>Default: 1.00</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="function">
|
|
<dt id="c.fill_h_apply_buffer_selection:">
|
|
<code class="descname">fill_h_apply_buffer_selection:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.fill_h_apply_buffer_selection:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><blockquote>
|
|
<div><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/selection.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_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">e_2_pert_buffer</span><span class="p">,</span><span class="n">coef_pert_buffer</span><span class="p">,</span> <span class="o">&</span>
|
|
</pre></div>
|
|
</div>
|
|
</div></blockquote>
|
|
<p>N_st,Nint,iproc,select_max_out)</p>
|
|
<blockquote>
|
|
<div><p>Fill the H_apply buffer with determiants for the selection</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.h_apply_buffer_allocated" title="h_apply_buffer_allocated"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_apply_buffer_allocated</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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">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>
|
|
</div></blockquote>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.h0_type">
|
|
<code class="descname">h0_type</code><a class="headerlink" href="#c.h0_type" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/h0_type.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="mi">32</span> <span class="p">::</span> <span class="n">h0_type</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Type of zeroth-order Hamiltonian</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">s2_eig</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="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.max_exc_pert">
|
|
<code class="descname">max_exc_pert</code><a class="headerlink" href="#c.max_exc_pert" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/exc_max.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_exc_pert</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.selection_criterion">
|
|
<code class="descname">selection_criterion</code><a class="headerlink" href="#c.selection_criterion" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/selection.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">selection_criterion</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_min</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_factor</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Threshold to select determinants. Set by selection routines.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.selection_criterion_factor">
|
|
<code class="descname">selection_criterion_factor</code><a class="headerlink" href="#c.selection_criterion_factor" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/selection.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">selection_criterion</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_min</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_factor</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Threshold to select determinants. Set by selection routines.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.selection_criterion_min">
|
|
<code class="descname">selection_criterion_min</code><a class="headerlink" href="#c.selection_criterion_min" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/selection.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">selection_criterion</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_min</span>
|
|
<span class="n">double</span> <span class="n">precision</span> <span class="p">::</span> <span class="n">selection_criterion_factor</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Threshold to select determinants. Set by selection routines.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.var_pt2_ratio">
|
|
<code class="descname">var_pt2_ratio</code><a class="headerlink" href="#c.var_pt2_ratio" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/var_pt2_ratio_provider.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">var_pt2_ratio</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The selection process stops when the energy ratio variational/(variational+PT2)
|
|
is equal to var_pt2_ratio</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">correlation_energy_ratio_max</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</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.perturb_buffer_by_mono_dummy:">
|
|
<code class="descname">perturb_buffer_by_mono_dummy:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_dummy:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_dummy()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_by_mono_epstein_nesbet:">
|
|
<code class="descname">perturb_buffer_by_mono_epstein_nesbet:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_epstein_nesbet:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</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()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_by_mono_epstein_nesbet_2x2:">
|
|
<code class="descname">perturb_buffer_by_mono_epstein_nesbet_2x2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_epstein_nesbet_2x2:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</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()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:">
|
|
<code class="descname">perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_by_mono_moller_plesset:">
|
|
<code class="descname">perturb_buffer_by_mono_moller_plesset:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_moller_plesset:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</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.perturb_buffer_by_mono_qdpt:">
|
|
<code class="descname">perturb_buffer_by_mono_qdpt:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_by_mono_qdpt:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</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><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
<li><a class="reference internal" href="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.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="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</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>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_dummy:">
|
|
<code class="descname">perturb_buffer_dummy:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_dummy:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_dummy()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_epstein_nesbet:">
|
|
<code class="descname">perturb_buffer_epstein_nesbet:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_epstein_nesbet:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</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()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_epstein_nesbet_2x2:">
|
|
<code class="descname">perturb_buffer_epstein_nesbet_2x2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_epstein_nesbet_2x2:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</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()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_epstein_nesbet_2x2_no_ci_diag:">
|
|
<code class="descname">perturb_buffer_epstein_nesbet_2x2_no_ci_diag:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_epstein_nesbet_2x2_no_ci_diag:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.perturb_buffer_moller_plesset:">
|
|
<code class="descname">perturb_buffer_moller_plesset:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_moller_plesset:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</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.perturb_buffer_qdpt:">
|
|
<code class="descname">perturb_buffer_qdpt:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.perturb_buffer_qdpt:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/perturbation.irp.f_shell_13</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
|
|
|
|
|
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
|
</pre></div>
|
|
</div>
|
|
<p>routine.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.psi_det_generators" title="psi_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_generators</span></code></a></li>
|
|
</ul>
|
|
</td><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">create_microlist()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">create_minilist_find_previous()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">getmobiles()</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>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.pt2_dummy:">
|
|
<code class="descname">pt2_dummy:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_dummy:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_dummy</span> <span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Dummy perturbation to add all connected determinants.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="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>
|
|
</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">perturb_buffer_by_mono_dummy()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_dummy()</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">i_h_psi_minilist()</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.pt2_epstein_nesbet:">
|
|
<code class="descname">pt2_epstein_nesbet:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_epstein_nesbet:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_epstein_nesbet</span> <span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Compute the standard Epstein-Nesbet perturbative first order coefficient and
|
|
second order energetic contribution for the various N_st states.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">c_pert(i)</span></code> = $frac{langle i|H|alpha rangle}{ E_n - langle alpha|H|alpha rangle }$.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">e_2_pert(i)</span></code> = $frac{langle i|H|alpha rangle^2}{ E_n - langle alpha|H|alpha rangle }$.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="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>
|
|
</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">perturb_buffer_by_mono_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()</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">i_h_psi_minilist()</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.pt2_epstein_nesbet_2x2:">
|
|
<code class="descname">pt2_epstein_nesbet_2x2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_epstein_nesbet_2x2:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_epstein_nesbet_2x2</span> <span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
|
for the various N_st states.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">e_2_pert(i)</span></code> = $frac{1}{2} ( langle alpha|H|alpha rangle - E_n) - sqrt{ (langle alpha|H|alpha rangle - E_n)^2 + 4 langle i|H|alpha rangle^2 }$.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">c_pert(i)</span></code> = <code class="xref std std-option docutils literal notranslate"><span class="pre">e_2_pert(i)</span></code> $times frac{1}{ langle i|H|alpha rangle}$.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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>
|
|
</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">perturb_buffer_by_mono_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">perturb_buffer_epstein_nesbet_2x2()</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">i_h_psi()</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.pt2_epstein_nesbet_2x2_no_ci_diag:">
|
|
<code class="descname">pt2_epstein_nesbet_2x2_no_ci_diag:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_epstein_nesbet_2x2_no_ci_diag:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_epstein_nesbet_2x2_no_ci_diag</span><span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution</p>
|
|
<p>for the various N_st states.</p>
|
|
<p>e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )</p>
|
|
<p>c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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="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="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">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_epstein_nesbet_2x2_no_ci_diag()</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">i_h_psi()</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.pt2_moller_plesset:">
|
|
<code class="descname">pt2_moller_plesset:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_moller_plesset:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_moller_plesset</span> <span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the standard Moller-Plesset perturbative first order coefficient and second
|
|
order energetic contribution for the various N_st states.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">c_pert(i)</span></code> = $frac{langle i|H|alpha rangle}{text{difference of orbital energies}}$.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">e_2_pert(i)</span></code> = $frac{langle i|H|alpha rangle^2}{text{difference of orbital energies}}$.</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>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="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="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_mo" title="fock_matrix_mo"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_mo</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">perturb_buffer_by_mono_moller_plesset()</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>
|
|
</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>
|
|
</ul>
|
|
</td><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">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_h_psi_minilist()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.pt2_qdpt:">
|
|
<code class="descname">pt2_qdpt:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.pt2_qdpt:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/pt2_equations.irp.f_template_305</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">pt2_qdpt</span> <span class="p">(</span><span class="n">electronic_energy</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">c_pert</span><span class="p">,</span><span class="n">e_2_pert</span><span class="p">,</span><span class="n">H_pert_diag</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">N_st</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_minilist</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the QDPT first order coefficient and second order energetic contribution
|
|
for the various N_st states.</p>
|
|
<p><code class="xref std std-option docutils literal notranslate"><span class="pre">c_pert(i)</span></code> = $frac{langle i|H|alpha rangle}{langle i|H|i rangle - langle alpha|H|alpha rangle}$.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.n_det_selectors" title="n_det_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="selectors_full.html#c.psi_selectors" title="psi_selectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_selectors</span></code></a></li>
|
|
<li><a class="reference internal" href="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>
|
|
</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">perturb_buffer_by_mono_qdpt()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">perturb_buffer_qdpt()</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_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>
|
|
</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.remove_small_contributions:">
|
|
<code class="descname">remove_small_contributions:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.remove_small_contributions:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">perturbation/selection.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_small_contributions</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Remove determinants with small contributions. N_states is assumed to be
|
|
provided.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.selection_criterion" title="selection_criterion"><code class="xref c c-data docutils literal notranslate"><span class="pre">selection_criterion</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="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_size" title="psi_det_size"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_size</span></code></a></li>
|
|
<li><a class="reference internal" href="generators_full.html#c.n_det_generators" title="n_det_generators"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det_generators</span></code></a></li>
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.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="determinants.html#c.psi_det" title="psi_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diagonalize_ci()</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()</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>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Touches:</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="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>
|
|
</ul>
|
|
</td><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="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_coef" title="psi_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det" 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>
|
|
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