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2.0
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<div class="section" id="nuclei">
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<span id="module-nuclei"></span><h1>nuclei<a class="headerlink" href="#nuclei" title="Permalink to this headline">¶</a></h1>
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<p>This module contains data relative to the nuclei (coordinates, charge,
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nuclear repulsion energy, etc).
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The coordinates are expressed in atomic units.</p>
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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-nuclei-arg-nucl-num">
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<code class="descname">nucl_num</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-nucl-num" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of nuclei</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-nuclei-arg-nucl-label">
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<code class="descname">nucl_label</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-nucl-label" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nuclear labels</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-nuclei-arg-nucl-charge">
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<code class="descname">nucl_charge</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-nucl-charge" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nuclear charges</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-nuclei-arg-nucl-coord">
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<code class="descname">nucl_coord</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-nucl-coord" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nuclear coordinates in the format (:, {x,y,z})</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-nuclei-arg-disk-access-nuclear-repulsion">
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<code class="descname">disk_access_nuclear_repulsion</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-disk-access-nuclear-repulsion" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-nuclei-arg-nuclear-repulsion">
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|
|
<code class="descname">nuclear_repulsion</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-nuclei-arg-nuclear-repulsion" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>Nuclear repulsion (Computed automaticaly or Read in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a>)</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.center_of_mass">
|
||
|
|
<code class="descname">center_of_mass</code><a class="headerlink" href="#c.center_of_mass" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">center_of_mass</span> <span class="p">(</span><span class="mi">3</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Center of mass of the molecule</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</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.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</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.element_mass">
|
||
|
|
<code class="descname">element_mass</code><a class="headerlink" href="#c.element_mass" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">4</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">element_name</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">127</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">element_mass</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">127</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Array of the name of element, sorted by nuclear charge (integer)</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">
|
||
|
|
</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.center_of_mass" title="center_of_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">center_of_mass</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.element_name">
|
||
|
|
<code class="descname">element_name</code><a class="headerlink" href="#c.element_name" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">4</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">element_name</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">127</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">element_mass</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">127</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Array of the name of element, sorted by nuclear charge (integer)</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">
|
||
|
|
</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.center_of_mass" title="center_of_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">center_of_mass</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.inertia_tensor">
|
||
|
|
<code class="descname">inertia_tensor</code><a class="headerlink" href="#c.inertia_tensor" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/inertia.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">inertia_tensor</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Inertia tensor</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.center_of_mass" title="center_of_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">center_of_mass</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</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.inertia_tensor_eigenvectors" title="inertia_tensor_eigenvectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor_eigenvectors</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.inertia_tensor_eigenvalues">
|
||
|
|
<code class="descname">inertia_tensor_eigenvalues</code><a class="headerlink" href="#c.inertia_tensor_eigenvalues" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/inertia.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">inertia_tensor_eigenvectors</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="mi">3</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">inertia_tensor_eigenvalues</span> <span class="p">(</span><span class="mi">3</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</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.inertia_tensor_eigenvectors">
|
||
|
|
<code class="descname">inertia_tensor_eigenvectors</code><a class="headerlink" href="#c.inertia_tensor_eigenvectors" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/inertia.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">inertia_tensor_eigenvectors</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="mi">3</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">inertia_tensor_eigenvalues</span> <span class="p">(</span><span class="mi">3</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</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.nucl_coord">
|
||
|
|
<code class="descname">nucl_coord</code><a class="headerlink" href="#c.nucl_coord" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_coord</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Nuclear coordinates in the format (:, {x,y,z})</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="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">nucl_charge</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_label</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.output_wall_time_0" title="output_wall_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_wall_time_0</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_deriv2_x" title="ao_deriv2_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv2_x</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_deriv_1_x" title="ao_deriv_1_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv_1_x</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_integrals_n_e" title="ao_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_integrals_n_e_per_atom" title="ao_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e_per_atom</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_pseudo_integrals_local" title="ao_pseudo_integrals_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_local</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_pseudo_integrals_non_local" title="ao_pseudo_integrals_non_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_non_local</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#c.ao_two_e_integral_alpha" title="ao_two_e_integral_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_alpha</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.center_of_mass" title="center_of_mass"><code class="xref c c-data docutils literal notranslate"><span class="pre">center_of_mass</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.inertia_tensor" title="inertia_tensor"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord_transp" title="nucl_coord_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.nucl_dist_2" title="nucl_dist_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_2</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.nucl_coord_transp">
|
||
|
|
<code class="descname">nucl_coord_transp</code><a class="headerlink" href="#c.nucl_coord_transp" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_coord_transp</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Transposed array of nucl_coord</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.nucl_dist">
|
||
|
|
<code class="descname">nucl_dist</code><a class="headerlink" href="#c.nucl_dist" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_2</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_x</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_y</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_z</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>nucl_dist : Nucleus-nucleus distances
|
||
|
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||
|
|
nucl_dist_vec : Nucleus-nucleus distances vectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_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="#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</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.nucl_dist_2">
|
||
|
|
<code class="descname">nucl_dist_2</code><a class="headerlink" href="#c.nucl_dist_2" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_2</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_x</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_y</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_z</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>nucl_dist : Nucleus-nucleus distances
|
||
|
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||
|
|
nucl_dist_vec : Nucleus-nucleus distances vectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_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="#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</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.nucl_dist_inv">
|
||
|
|
<code class="descname">nucl_dist_inv</code><a class="headerlink" href="#c.nucl_dist_inv" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_inv</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Inverse of the distance between nucleus I and nucleus J</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_dist_2" title="nucl_dist_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_2</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.nucl_dist_vec_x">
|
||
|
|
<code class="descname">nucl_dist_vec_x</code><a class="headerlink" href="#c.nucl_dist_vec_x" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_2</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_x</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_y</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_z</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>nucl_dist : Nucleus-nucleus distances
|
||
|
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||
|
|
nucl_dist_vec : Nucleus-nucleus distances vectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_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="#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</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.nucl_dist_vec_y">
|
||
|
|
<code class="descname">nucl_dist_vec_y</code><a class="headerlink" href="#c.nucl_dist_vec_y" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_2</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_x</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_y</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_z</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>nucl_dist : Nucleus-nucleus distances
|
||
|
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||
|
|
nucl_dist_vec : Nucleus-nucleus distances vectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_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="#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</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.nucl_dist_vec_z">
|
||
|
|
<code class="descname">nucl_dist_vec_z</code><a class="headerlink" href="#c.nucl_dist_vec_z" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nucl_dist_2</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_x</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_y</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist_vec_z</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_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">nucl_dist</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>nucl_dist : Nucleus-nucleus distances
|
||
|
|
nucl_dist_2 : Nucleus-nucleus distances squared
|
||
|
|
nucl_dist_vec : Nucleus-nucleus distances vectors</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_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="#c.nucl_dist_inv" title="nucl_dist_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_dist_inv</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.nuclear_repulsion">
|
||
|
|
<code class="descname">nuclear_repulsion</code><a class="headerlink" href="#c.nuclear_repulsion" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/nuclei.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">nuclear_repulsion</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Nuclear repulsion energy</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">disk_access_nuclear_repulsion</span></code></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><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
||
|
|
<li><a class="reference internal" href="#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.output_wall_time_0" title="output_wall_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_wall_time_0</span></code></a></li>
|
||
|
|
</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_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="mo_two_e_ints.html#c.core_energy" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.core_energy_erf" title="core_energy_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy_erf</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="davidson.html#c.psi_energy_with_nucl_rep" title="psi_energy_with_nucl_rep"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_with_nucl_rep</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><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>
|
||
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.slater_bragg_radii">
|
||
|
|
<code class="descname">slater_bragg_radii</code><a class="headerlink" href="#c.slater_bragg_radii" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.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">slater_bragg_radii</span> <span class="p">(</span><span class="mi">100</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
|
||
|
|
execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)</p>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii_per_atom" title="slater_bragg_radii_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii_ua" title="slater_bragg_radii_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_ua</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.slater_bragg_radii_per_atom">
|
||
|
|
<code class="descname">slater_bragg_radii_per_atom</code><a class="headerlink" href="#c.slater_bragg_radii_per_atom" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.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">slater_bragg_radii_per_atom</span> <span class="p">(</span><span class="n">nucl_num</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">nucl_charge</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii" title="slater_bragg_radii"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii</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.slater_bragg_type_inter_distance" title="slater_bragg_type_inter_distance"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance</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.slater_bragg_radii_per_atom_ua">
|
||
|
|
<code class="descname">slater_bragg_radii_per_atom_ua</code><a class="headerlink" href="#c.slater_bragg_radii_per_atom_ua" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.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">slater_bragg_radii_per_atom_ua</span> <span class="p">(</span><span class="n">nucl_num</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">nucl_charge</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii_ua" title="slater_bragg_radii_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_ua</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.slater_bragg_type_inter_distance_ua" title="slater_bragg_type_inter_distance_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_type_inter_distance_ua</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.slater_bragg_radii_ua">
|
||
|
|
<code class="descname">slater_bragg_radii_ua</code><a class="headerlink" href="#c.slater_bragg_radii_ua" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.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">slater_bragg_radii_ua</span> <span class="p">(</span><span class="mi">100</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.slater_bragg_radii" title="slater_bragg_radii"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii_per_atom_ua" title="slater_bragg_radii_per_atom_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom_ua</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.slater_bragg_type_inter_distance">
|
||
|
|
<code class="descname">slater_bragg_type_inter_distance</code><a class="headerlink" href="#c.slater_bragg_type_inter_distance" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.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">slater_bragg_type_inter_distance</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</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">nucl_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.slater_bragg_radii_per_atom" title="slater_bragg_radii_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.slater_bragg_type_inter_distance_ua">
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<code class="descname">slater_bragg_type_inter_distance_ua</code><a class="headerlink" href="#c.slater_bragg_type_inter_distance_ua" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">nuclei/atomic_radii.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">slater_bragg_type_inter_distance_ua</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.slater_bragg_radii_per_atom_ua" title="slater_bragg_radii_per_atom_ua"><code class="xref c c-data docutils literal notranslate"><span class="pre">slater_bragg_radii_per_atom_ua</span></code></a></li>
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