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<div class="section" id="ao-basis">
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<span id="module-ao-basis"></span><h1>ao_basis<a class="headerlink" href="#ao-basis" title="Permalink to this headline">¶</a></h1>
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<p>This module describes the atomic orbitals basis set.</p>
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<p>An <abbr title="Atomic Orbital">AO</abbr> <span class="math notranslate nohighlight">\(\chi\)</span> centered on nucleus A is represented as:</p>
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<div class="math notranslate nohighlight">
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\[\chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}\]</div>
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<p>The <abbr title="Atomic Orbital">AO</abbr> coefficients are normalized as:</p>
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<div class="math notranslate nohighlight">
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\[{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}\]</div>
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<p>Warning: <a class="reference internal" href="#cmdoption-ao-basis-arg-ao-coef"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_coef</span></code></a> contains the <abbr title="Atomic Orbital">AO</abbr> coefficients given in input. These do not
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include the normalization constant of the <abbr title="Atomic Orbital">AO</abbr>. The <code class="xref std std-option docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code> provider includes
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this normalization factor.</p>
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<p>The <abbr title="Atomic Orbitals">AOs</abbr> are also sorted by increasing exponent to accelerate the calculation of
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the two electron integrals.</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-ao-basis-arg-ao-basis">
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<code class="descname">ao_basis</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-basis" title="Permalink to this definition">¶</a></dt>
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<dd><p>Name of the <abbr title="Atomic Orbital">AO</abbr> basis set</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-num">
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<code class="descname">ao_num</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-num" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of <abbr title="Atomic Orbitals">AOs</abbr></p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-prim-num">
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<code class="descname">ao_prim_num</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-prim-num" title="Permalink to this definition">¶</a></dt>
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<dd><p>Number of primitives per <abbr title="Atomic Orbital">AO</abbr></p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-prim-num-max">
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<code class="descname">ao_prim_num_max</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-prim-num-max" title="Permalink to this definition">¶</a></dt>
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<dd><p>Maximum number of primitives</p>
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<p>Default: =maxval(ao_basis.ao_prim_num)</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-nucl">
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<code class="descname">ao_nucl</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-nucl" title="Permalink to this definition">¶</a></dt>
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<dd><p>Index of the nucleus on which the <abbr title="Atomic Orbital">AO</abbr> is centered</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-power">
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<code class="descname">ao_power</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-power" title="Permalink to this definition">¶</a></dt>
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<dd><p>Powers of x, y and z for each <abbr title="Atomic Orbital">AO</abbr></p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-coef">
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<code class="descname">ao_coef</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-coef" title="Permalink to this definition">¶</a></dt>
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<dd><p>Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of <strong>normalized</strong> AOs.</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-expo">
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<code class="descname">ao_expo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-expo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Exponents for each primitive of each <abbr title="Atomic Orbital">AO</abbr></p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-md5">
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<code class="descname">ao_md5</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-md5" title="Permalink to this definition">¶</a></dt>
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<dd><p>MD5 key, specific of the <abbr title="Atomic Orbital">AO</abbr> basis</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-basis-arg-ao-cartesian">
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<code class="descname">ao_cartesian</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-basis-arg-ao-cartesian" title="Permalink to this definition">¶</a></dt>
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<dd><p>If <code class="docutils literal notranslate"><span class="pre">true</span></code>, use <abbr title="Atomic Orbitals">AOs</abbr> in Cartesian coordinates (6d,10f,…)</p>
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<p>Default: false</p>
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</dd></dl>
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</div>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.ao_coef_normalization_factor">
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<code class="descname">ao_coef_normalization_factor</code><a class="headerlink" href="#c.ao_coef_normalization_factor" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalized</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</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">ao_coef_normalization_factor</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Coefficients including the <abbr title="Atomic Orbital">AO</abbr> normalization</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_coef_normalization_libint_factor">
|
|
<code class="descname">ao_coef_normalization_libint_factor</code><a class="headerlink" href="#c.ao_coef_normalization_libint_factor" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalization_libint_factor</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><abbr title="Atomic Orbital">AO</abbr> normalization for interfacing with libint</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_coef_normalized">
|
|
<code class="descname">ao_coef_normalized</code><a class="headerlink" href="#c.ao_coef_normalized" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalized</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</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">ao_coef_normalization_factor</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Coefficients including the <abbr title="Atomic Orbital">AO</abbr> normalization</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_coef_normalized_ordered">
|
|
<code class="descname">ao_coef_normalized_ordered</code><a class="headerlink" href="#c.ao_coef_normalized_ordered" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalized_ordered</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</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">ao_expo_ordered</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sorted primitives to accelerate 4 index <abbr title="Molecular Orbital">MO</abbr> transformation</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_coef_normalized_ordered_transp">
|
|
<code class="descname">ao_coef_normalized_ordered_transp</code><a class="headerlink" href="#c.ao_coef_normalized_ordered_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalized_ordered_transp</span> <span class="p">(</span><span class="n">ao_prim_num_max</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed <a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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>
|
|
<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>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_coef_normalized_ordered_transp_per_nucl">
|
|
<code class="descname">ao_coef_normalized_ordered_transp_per_nucl</code><a class="headerlink" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_transp.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">ao_coef_normalized_ordered_transp_per_nucl</span> <span class="p">(</span><span class="n">ao_prim_num_max</span><span class="p">,</span><span class="n">N_AOs_max</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><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_expo_ordered">
|
|
<code class="descname">ao_expo_ordered</code><a class="headerlink" href="#c.ao_expo_ordered" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_coef_normalized_ordered</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</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">ao_expo_ordered</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_prim_num_max</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sorted primitives to accelerate 4 index <abbr title="Molecular Orbital">MO</abbr> transformation</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_expo_ordered_transp">
|
|
<code class="descname">ao_expo_ordered_transp</code><a class="headerlink" href="#c.ao_expo_ordered_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_expo_ordered_transp</span> <span class="p">(</span><span class="n">ao_prim_num_max</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed <a class="reference internal" href="#c.ao_expo_ordered" title="ao_expo_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered</span></code></a></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</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="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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>
|
|
<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>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_expo_ordered_transp_per_nucl">
|
|
<code class="descname">ao_expo_ordered_transp_per_nucl</code><a class="headerlink" href="#c.ao_expo_ordered_transp_per_nucl" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_transp.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">ao_expo_ordered_transp_per_nucl</span> <span class="p">(</span><span class="n">ao_prim_num_max</span><span class="p">,</span><span class="n">N_AOs_max</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><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_prim_num_max" title="ao_prim_num_max"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num_max</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_l">
|
|
<code class="descname">ao_l</code><a class="headerlink" href="#c.ao_l" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_l_max</span>
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l_char</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><span class="math notranslate nohighlight">\(l\)</span> value of the <abbr title="Atomic Orbital">AO</abbr>: :math`a+b+c` in <span class="math notranslate nohighlight">\(x^a y^b z^c\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.l_to_charater" title="l_to_charater"><code class="xref c c-data docutils literal notranslate"><span class="pre">l_to_charater</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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_l_char">
|
|
<code class="descname">ao_l_char</code><a class="headerlink" href="#c.ao_l_char" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_l_max</span>
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l_char</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><span class="math notranslate nohighlight">\(l\)</span> value of the <abbr title="Atomic Orbital">AO</abbr>: :math`a+b+c` in <span class="math notranslate nohighlight">\(x^a y^b z^c\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.l_to_charater" title="l_to_charater"><code class="xref c c-data docutils literal notranslate"><span class="pre">l_to_charater</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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_l_char_space">
|
|
<code class="descname">ao_l_char_space</code><a class="headerlink" href="#c.ao_l_char_space" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_l_char_space</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Converts an l value to a string</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_l_max">
|
|
<code class="descname">ao_l_max</code><a class="headerlink" href="#c.ao_l_max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_l_max</span>
|
|
<span class="n">character</span><span class="o">*</span><span class="p">(</span><span class="mi">128</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_l_char</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><span class="math notranslate nohighlight">\(l\)</span> value of the <abbr title="Atomic Orbital">AO</abbr>: :math`a+b+c` in <span class="math notranslate nohighlight">\(x^a y^b z^c\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.l_to_charater" title="l_to_charater"><code class="xref c c-data docutils literal notranslate"><span class="pre">l_to_charater</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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_power_ordered_transp_per_nucl">
|
|
<code class="descname">ao_power_ordered_transp_per_nucl</code><a class="headerlink" href="#c.ao_power_ordered_transp_per_nucl" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_transp.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_power_ordered_transp_per_nucl</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">N_AOs_max</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">ao_power</span></code></li>
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_prim_num_max">
|
|
<code class="descname">ao_prim_num_max</code><a class="headerlink" href="#c.ao_prim_num_max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">ao_prim_num_max</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Max number of primitives.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</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><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_0">
|
|
<code class="descname">cart_to_sphe_0</code><a class="headerlink" href="#c.cart_to_sphe_0" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_0</span> <span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">1</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=0</p>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_1">
|
|
<code class="descname">cart_to_sphe_1</code><a class="headerlink" href="#c.cart_to_sphe_1" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_1</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>Spherical -> Cartesian Transformation matrix for l=1</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_2">
|
|
<code class="descname">cart_to_sphe_2</code><a class="headerlink" href="#c.cart_to_sphe_2" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_2</span> <span class="p">(</span><span class="mi">6</span><span class="p">,</span><span class="mi">5</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=2</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_3">
|
|
<code class="descname">cart_to_sphe_3</code><a class="headerlink" href="#c.cart_to_sphe_3" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_3</span> <span class="p">(</span><span class="mi">10</span><span class="p">,</span><span class="mi">7</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=3</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_4">
|
|
<code class="descname">cart_to_sphe_4</code><a class="headerlink" href="#c.cart_to_sphe_4" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_4</span> <span class="p">(</span><span class="mi">15</span><span class="p">,</span><span class="mi">9</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=4</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_5">
|
|
<code class="descname">cart_to_sphe_5</code><a class="headerlink" href="#c.cart_to_sphe_5" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_5</span> <span class="p">(</span><span class="mi">21</span><span class="p">,</span><span class="mi">11</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=5</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_6">
|
|
<code class="descname">cart_to_sphe_6</code><a class="headerlink" href="#c.cart_to_sphe_6" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_6</span> <span class="p">(</span><span class="mi">28</span><span class="p">,</span><span class="mi">13</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=6</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_7">
|
|
<code class="descname">cart_to_sphe_7</code><a class="headerlink" href="#c.cart_to_sphe_7" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_7</span> <span class="p">(</span><span class="mi">36</span><span class="p">,</span><span class="mi">15</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=7</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_8">
|
|
<code class="descname">cart_to_sphe_8</code><a class="headerlink" href="#c.cart_to_sphe_8" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_8</span> <span class="p">(</span><span class="mi">45</span><span class="p">,</span><span class="mi">17</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=8</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.cart_to_sphe_9">
|
|
<code class="descname">cart_to_sphe_9</code><a class="headerlink" href="#c.cart_to_sphe_9" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/spherical_to_cartesian.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">cart_to_sphe_9</span> <span class="p">(</span><span class="mi">55</span><span class="p">,</span><span class="mi">19</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Spherical -> Cartesian Transformation matrix for l=9</p>
|
|
<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_cart_to_sphe_coef" title="ao_cart_to_sphe_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.l_to_charater">
|
|
<code class="descname">l_to_charater</code><a class="headerlink" href="#c.l_to_charater" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.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">128</span><span class="p">),</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">l_to_charater</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">7</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Character corresponding to the “l” value of an <abbr title="Atomic Orbital">AO</abbr></p>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.n_aos_max">
|
|
<code class="descname">n_aos_max</code><a class="headerlink" href="#c.n_aos_max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_n_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_aos_max</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of <abbr title="Atomic Orbitals">AOs</abbr> per atom</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.n_pt_max_i_x">
|
|
<code class="descname">n_pt_max_i_x</code><a class="headerlink" href="#c.n_pt_max_i_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/dimensions_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_pt_max_integrals</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_pt_max_i_x</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of points used in the numerical integrations.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</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="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="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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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="ao_two_e_ints.html#c.gauleg_t2" title="gauleg_t2"><code class="xref c c-data docutils literal notranslate"><span class="pre">gauleg_t2</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.n_pt_max_integrals">
|
|
<code class="descname">n_pt_max_integrals</code><a class="headerlink" href="#c.n_pt_max_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/dimensions_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">n_pt_max_integrals</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_pt_max_i_x</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of points used in the numerical integrations.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</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="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="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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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="ao_two_e_ints.html#c.gauleg_t2" title="gauleg_t2"><code class="xref c c-data docutils literal notranslate"><span class="pre">gauleg_t2</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.nucl_aos">
|
|
<code class="descname">nucl_aos</code><a class="headerlink" href="#c.nucl_aos" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_AOs_max</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>List of <abbr title="Atomic Orbitals">AOs</abbr> centered on each atom</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</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.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.nucl_aos_transposed">
|
|
<code class="descname">nucl_aos_transposed</code><a class="headerlink" href="#c.nucl_aos_transposed" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_transp.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_aos_transposed</span> <span class="p">(</span><span class="n">N_AOs_max</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>List of AOs attached on each atom</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</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.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.nucl_list_shell_aos">
|
|
<code class="descname">nucl_list_shell_aos</code><a class="headerlink" href="#c.nucl_list_shell_aos" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_list_shell_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_AOs_max</span><span class="p">)</span>
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_num_shell_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Index of the shell type <abbr title="Atomic Orbitals">AOs</abbr> and of the corresponding <abbr title="Atomic Orbitals">AOs</abbr>
|
|
By convention, for p,d,f and g <abbr title="Atomic Orbitals">AOs</abbr>, we take the index
|
|
of the <abbr title="Atomic Orbital">AO</abbr> with the the corresponding power in the x axis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</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>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.nucl_n_aos">
|
|
<code class="descname">nucl_n_aos</code><a class="headerlink" href="#c.nucl_n_aos" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_n_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">n_aos_max</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of <abbr title="Atomic Orbitals">AOs</abbr> per atom</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</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></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.nucl_num_shell_aos">
|
|
<code class="descname">nucl_num_shell_aos</code><a class="headerlink" href="#c.nucl_num_shell_aos" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_list_shell_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_AOs_max</span><span class="p">)</span>
|
|
<span class="n">integer</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">nucl_num_shell_aos</span> <span class="p">(</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Index of the shell type <abbr title="Atomic Orbitals">AOs</abbr> and of the corresponding <abbr title="Atomic Orbitals">AOs</abbr>
|
|
By convention, for p,d,f and g <abbr title="Atomic Orbitals">AOs</abbr>, we take the index
|
|
of the <abbr title="Atomic Orbital">AO</abbr> with the the corresponding power in the x axis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos" title="nucl_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</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>
|
|
</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.ao_power_index:">
|
|
<code class="descname">ao_power_index:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_power_index:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">ao_power_index</span><span class="p">(</span><span class="n">nx</span><span class="p">,</span><span class="n">ny</span><span class="p">,</span><span class="n">nz</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Unique index given to a triplet of powers:</p>
|
|
<p><span class="math notranslate nohighlight">\(\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1\)</span></p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ao_value:">
|
|
<code class="descname">ao_value:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_value:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">ao_value</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">r</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>return the value of the ith ao at point r</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><a class="reference internal" href="nuclei.html#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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_all_aos_and_grad_and_lapl_at_r:">
|
|
<code class="descname">give_all_aos_and_grad_and_lapl_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_aos_and_grad_and_lapl_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.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">give_all_aos_and_grad_and_lapl_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">aos_array</span><span class="p">,</span><span class="n">aos_grad_array</span><span class="p">,</span><span class="n">aos_lapl_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : aos_array(i) = ao(i) evaluated at r</p>
|
|
<blockquote>
|
|
<div>: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r</div></blockquote>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></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">give_all_mos_and_grad_and_lapl_at_r()</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.give_all_aos_and_grad_at_r:">
|
|
<code class="descname">give_all_aos_and_grad_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_aos_and_grad_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.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">give_all_aos_and_grad_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">aos_array</span><span class="p">,</span><span class="n">aos_grad_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : aos_array(i) = ao(i) evaluated at r</p>
|
|
<blockquote>
|
|
<div>: aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r</div></blockquote>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></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">give_all_mos_and_grad_at_r()</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.give_all_aos_at_r:">
|
|
<code class="descname">give_all_aos_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_aos_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.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">give_all_aos_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">aos_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input : r == r(1) = x and so on
|
|
aos_array(i) = aos(i) evaluated in r</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></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">give_all_mos_at_r()</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.give_all_aos_at_r_old:">
|
|
<code class="descname">give_all_aos_at_r_old:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_aos_at_r_old:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.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">give_all_aos_at_r_old</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">aos_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>gives the values of aos at a given point r</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.primitive_value:">
|
|
<code class="descname">primitive_value:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.primitive_value:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_basis/aos_value.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">primitive_value</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">r</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>return the value of the jth primitive of ith ao at point r WITHOUT THE COEF</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
</ul>
|
|
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