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<div class="section" id="ao-one-e-integrals">
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<span id="module-ao-one-e-ints"></span><h1>ao_one_e_integrals<a class="headerlink" href="#ao-one-e-integrals" title="Permalink to this headline">¶</a></h1>
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<p>All the one-electron integrals in the <abbr title="Atomic Orbital">AO</abbr> basis are here.</p>
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<p>The most important providers for usual quantum-chemistry calculation are:</p>
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<ul class="simple">
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_kinetic_integral</span></code> which are the kinetic operator integrals on the <abbr title="Atomic Orbital">AO</abbr> basis (see <code class="file docutils literal notranslate"><span class="pre">kin_ao_ints.irp.f</span></code>)</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_nucl_elec_integral</span></code> which are the nuclear-elctron operator integrals on the <abbr title="Atomic Orbital">AO</abbr> basis (see <code class="file docutils literal notranslate"><span class="pre">pot_ao_ints.irp.f</span></code>)</li>
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<li><a class="reference internal" href="#cmdoption-ao-one-e-ints-arg-ao-one-e-integrals"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a> which are the the h_core operator integrals on the <abbr title="Atomic Orbital">AO</abbr> basis (see <code class="file docutils literal notranslate"><span class="pre">ao_mono_ints.irp.f</span></code>)</li>
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</ul>
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<p>Note that you can find other interesting integrals related to the position operator in <code class="file docutils literal notranslate"><span class="pre">spread_dipole_ao.irp.f</span></code>.</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-one-e-ints-arg-ao-integrals-e-n">
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<code class="descname">ao_integrals_e_n</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-ao-integrals-e-n" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nucleus-electron integrals in <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-one-e-ints-arg-io-ao-integrals-e-n">
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<code class="descname">io_ao_integrals_e_n</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-io-ao-integrals-e-n" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> nucleus-electron attraction integrals from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-one-e-ints-arg-ao-integrals-kinetic">
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<code class="descname">ao_integrals_kinetic</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-ao-integrals-kinetic" title="Permalink to this definition">¶</a></dt>
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<dd><p>Kinetic energy integrals in <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-one-e-ints-arg-io-ao-integrals-kinetic">
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<code class="descname">io_ao_integrals_kinetic</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-io-ao-integrals-kinetic" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> kinetic integrals from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-one-e-ints-arg-ao-integrals-pseudo">
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<code class="descname">ao_integrals_pseudo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-ao-integrals-pseudo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Pseudopotential integrals in <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-one-e-ints-arg-io-ao-integrals-pseudo">
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<code class="descname">io_ao_integrals_pseudo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-io-ao-integrals-pseudo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> pseudopotential integrals from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-one-e-ints-arg-ao-integrals-overlap">
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<code class="descname">ao_integrals_overlap</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-ao-integrals-overlap" title="Permalink to this definition">¶</a></dt>
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<dd><p>Overlap integrals in <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-one-e-ints-arg-io-ao-integrals-overlap">
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<code class="descname">io_ao_integrals_overlap</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-io-ao-integrals-overlap" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> overlap integrals from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-one-e-ints-arg-ao-one-e-integrals">
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<code class="descname">ao_one_e_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-ao-one-e-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Combined integrals in <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-one-e-ints-arg-io-ao-one-e-integrals">
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<code class="descname">io_ao_one_e_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-one-e-ints-arg-io-ao-one-e-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> one-electron integrals from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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</div>
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|
<div class="section" id="providers">
|
|
<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="var">
|
|
<dt id="c.ao_cart_to_sphe_coef">
|
|
<code class="descname">ao_cart_to_sphe_coef</code><a class="headerlink" href="#c.ao_cart_to_sphe_coef" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_cart_to_sphe_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_cart_to_sphe_num</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Coefficients to go from cartesian to spherical coordinates in the current
|
|
basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_1" title="cart_to_sphe_1"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_1</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_2" title="cart_to_sphe_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_2</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_3" title="cart_to_sphe_3"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_3</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_4" title="cart_to_sphe_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_4</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_5" title="cart_to_sphe_5"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_5</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_6" title="cart_to_sphe_6"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_6</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_7" title="cart_to_sphe_7"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_7</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_8" title="cart_to_sphe_8"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_8</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_9" title="cart_to_sphe_9"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_9</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_cart_to_sphe_inv" title="ao_cart_to_sphe_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_inv</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_cart_to_sphe_inv">
|
|
<code class="descname">ao_cart_to_sphe_inv</code><a class="headerlink" href="#c.ao_cart_to_sphe_inv" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_cart_to_sphe_inv</span> <span class="p">(</span><span class="n">ao_cart_to_sphe_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Inverse of <a class="reference internal" href="#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></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
<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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_cart_to_sphe_num">
|
|
<code class="descname">ao_cart_to_sphe_num</code><a class="headerlink" href="#c.ao_cart_to_sphe_num" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_cart_to_sphe_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_cart_to_sphe_num</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Coefficients to go from cartesian to spherical coordinates in the current
|
|
basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_1" title="cart_to_sphe_1"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_1</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_2" title="cart_to_sphe_2"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_2</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_3" title="cart_to_sphe_3"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_3</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_4" title="cart_to_sphe_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_4</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_5" title="cart_to_sphe_5"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_5</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_6" title="cart_to_sphe_6"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_6</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_7" title="cart_to_sphe_7"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_7</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_8" title="cart_to_sphe_8"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_8</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.cart_to_sphe_9" title="cart_to_sphe_9"><code class="xref c c-data docutils literal notranslate"><span class="pre">cart_to_sphe_9</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_cart_to_sphe_inv" title="ao_cart_to_sphe_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_inv</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_cart_to_sphe_overlap">
|
|
<code class="descname">ao_cart_to_sphe_overlap</code><a class="headerlink" href="#c.ao_cart_to_sphe_overlap" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_cart_to_sphe_overlap</span> <span class="p">(</span><span class="n">ao_cart_to_sphe_num</span><span class="p">,</span><span class="n">ao_cart_to_sphe_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><abbr title="Atomic Orbital">AO</abbr> overlap matrix in the spherical basis set</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
<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_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</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_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_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.ao_deriv2_x">
|
|
<code class="descname">ao_deriv2_x</code><a class="headerlink" href="#c.ao_deriv2_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/kin_ao_ints.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_deriv2_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Second derivative matrix elements in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<dl class="docutils">
|
|
<dt>:math:<a href="#id1"><span class="problematic" id="id2">`</span></a>{tt ao_deriv2_x} =</dt>
|
|
<dd>langle chi_i(x,y,z) | frac{partial^2}{partial x^2} <a href="#id3"><span class="problematic" id="id4">|</span></a>chi_j (x,y,z) rangle`</dd>
|
|
</dl>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</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.ao_deriv2_y">
|
|
<code class="descname">ao_deriv2_y</code><a class="headerlink" href="#c.ao_deriv2_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/kin_ao_ints.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_deriv2_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Second derivative matrix elements in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<dl class="docutils">
|
|
<dt>:math:<a href="#id5"><span class="problematic" id="id6">`</span></a>{tt ao_deriv2_x} =</dt>
|
|
<dd>langle chi_i(x,y,z) | frac{partial^2}{partial x^2} <a href="#id7"><span class="problematic" id="id8">|</span></a>chi_j (x,y,z) rangle`</dd>
|
|
</dl>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</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.ao_deriv2_z">
|
|
<code class="descname">ao_deriv2_z</code><a class="headerlink" href="#c.ao_deriv2_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/kin_ao_ints.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_deriv2_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv2_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Second derivative matrix elements in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<dl class="docutils">
|
|
<dt>:math:<a href="#id9"><span class="problematic" id="id10">`</span></a>{tt ao_deriv2_x} =</dt>
|
|
<dd>langle chi_i(x,y,z) | frac{partial^2}{partial x^2} <a href="#id11"><span class="problematic" id="id12">|</span></a>chi_j (x,y,z) rangle`</dd>
|
|
</dl>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</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.ao_deriv_1_x">
|
|
<code class="descname">ao_deriv_1_x</code><a class="headerlink" href="#c.ao_deriv_1_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_deriv_1_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * d/dx AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dy AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dz AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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="var">
|
|
<dt id="c.ao_deriv_1_y">
|
|
<code class="descname">ao_deriv_1_y</code><a class="headerlink" href="#c.ao_deriv_1_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_deriv_1_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * d/dx AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dy AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dz AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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="var">
|
|
<dt id="c.ao_deriv_1_z">
|
|
<code class="descname">ao_deriv_1_z</code><a class="headerlink" href="#c.ao_deriv_1_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_deriv_1_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_deriv_1_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * d/dx AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dy AO_j</li>
|
|
<li>array of the integrals of AO_i * d/dz AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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="var">
|
|
<dt id="c.ao_dipole_x">
|
|
<code class="descname">ao_dipole_x</code><a class="headerlink" href="#c.ao_dipole_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_dipole_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x AO_j</li>
|
|
<li>array of the integrals of AO_i * y AO_j</li>
|
|
<li>array of the integrals of AO_i * z AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</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.ao_dipole_y">
|
|
<code class="descname">ao_dipole_y</code><a class="headerlink" href="#c.ao_dipole_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_dipole_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x AO_j</li>
|
|
<li>array of the integrals of AO_i * y AO_j</li>
|
|
<li>array of the integrals of AO_i * z AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</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.ao_dipole_z">
|
|
<code class="descname">ao_dipole_z</code><a class="headerlink" href="#c.ao_dipole_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_dipole_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_dipole_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x AO_j</li>
|
|
<li>array of the integrals of AO_i * y AO_j</li>
|
|
<li>array of the integrals of AO_i * z AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_dipole_x" title="mo_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_dipole_x</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.ao_integrals_n_e">
|
|
<code class="descname">ao_integrals_n_e</code><a class="headerlink" href="#c.ao_integrals_n_e" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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_integrals_n_e</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Nucleus-electron interaction, in the <abbr title="Atomic Orbital">AO</abbr> basis set.</p>
|
|
<p><span class="math notranslate nohighlight">\(\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
<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>
|
|
<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="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_e_n</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_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals" title="ao_ortho_canonical_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_nucl_elec_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_nucl_elec_integrals" title="ao_ortho_lowdin_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_nucl_elec_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_integrals_n_e_per_atom">
|
|
<code class="descname">ao_integrals_n_e_per_atom</code><a class="headerlink" href="#c.ao_integrals_n_e_per_atom" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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_integrals_n_e_per_atom</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Nucleus-electron interaction in the <abbr title="Atomic Orbital">AO</abbr> basis set, per atom A.</p>
|
|
<p><span class="math notranslate nohighlight">\(\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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>
|
|
<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="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</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>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_integrals_n_e_per_atom" title="mo_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e_per_atom</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.ao_kinetic_integrals">
|
|
<code class="descname">ao_kinetic_integrals</code><a class="headerlink" href="#c.ao_kinetic_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/kin_ao_ints.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_kinetic_integrals</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Kinetic energy integrals in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<p><span class="math notranslate nohighlight">\(\langle \chi_i |\hat{T}| \chi_j \rangle\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</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">read_ao_integrals_kinetic</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_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_one_e_integrals">
|
|
<code class="descname">ao_one_e_integrals</code><a class="headerlink" href="#c.ao_one_e_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_one_e_ints.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_one_e_integrals</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_one_e_integrals_diag</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>One-electron Hamiltonian in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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="#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</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><a class="reference internal" href="#c.ao_pseudo_integrals" title="ao_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_one_e_integrals</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="hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_one_e_integrals_diag">
|
|
<code class="descname">ao_one_e_integrals_diag</code><a class="headerlink" href="#c.ao_one_e_integrals_diag" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_one_e_ints.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_one_e_integrals</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_one_e_integrals_diag</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>One-electron Hamiltonian in the <abbr title="Atomic Orbital">AO</abbr> basis.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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="#c.ao_kinetic_integrals" title="ao_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_kinetic_integrals</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><a class="reference internal" href="#c.ao_pseudo_integrals" title="ao_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_one_e_integrals</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="hartree_fock.html#c.fock_matrix_ao_alpha" title="fock_matrix_ao_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="hartree_fock.html#c.hf_energy" title="hf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">hf_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.scf_energy" title="scf_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">scf_energy</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_ortho_canonical_coef">
|
|
<code class="descname">ao_ortho_canonical_coef</code><a class="headerlink" href="#c.ao_ortho_canonical_coef" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_ortho_canonical_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_ortho_canonical_num</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>matrix of the coefficients of the mos generated by the
|
|
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
|
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</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.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</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_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals" title="ao_ortho_canonical_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_nucl_elec_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_ortho_canonical_coef_inv">
|
|
<code class="descname">ao_ortho_canonical_coef_inv</code><a class="headerlink" href="#c.ao_ortho_canonical_coef_inv" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_ortho_canonical_coef_inv</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>ao_ortho_canonical_coef^(-1)</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_in_ao_ortho_basis" title="mo_coef_in_ao_ortho_basis"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_in_ao_ortho_basis</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.ao_ortho_canonical_num">
|
|
<code class="descname">ao_ortho_canonical_num</code><a class="headerlink" href="#c.ao_ortho_canonical_num" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_ortho_canonical_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_ortho_canonical_num</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>matrix of the coefficients of the mos generated by the
|
|
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
|
ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cartesian</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.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</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_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_canonical_nucl_elec_integrals" title="ao_ortho_canonical_nucl_elec_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_nucl_elec_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_ortho_canonical_overlap">
|
|
<code class="descname">ao_ortho_canonical_overlap</code><a class="headerlink" href="#c.ao_ortho_canonical_overlap" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_ortho_canonical.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_ortho_canonical_overlap</span> <span class="p">(</span><span class="n">ao_ortho_canonical_num</span><span class="p">,</span><span class="n">ao_ortho_canonical_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>overlap matrix of the ao_ortho_canonical.
|
|
Expected to be the Identity</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><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_overlap">
|
|
<code class="descname">ao_overlap</code><a class="headerlink" href="#c.ao_overlap" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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_overlap</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Overlap between atomic basis functions:</p>
|
|
<p><span class="math notranslate nohighlight">\(\int \chi_i(r) \chi_j(r) dr\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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>
|
|
<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="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">read_ao_integrals_overlap</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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_overlap" title="ao_ortho_lowdin_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_overlap_abs">
|
|
<code class="descname">ao_overlap_abs</code><a class="headerlink" href="#c.ao_overlap_abs" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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_overlap_abs</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Overlap between absolute values of atomic basis functions:</p>
|
|
<p><span class="math notranslate nohighlight">\(\int |\chi_i(r)| |\chi_j(r)| dr\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><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="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integral_jj_from_ao" title="mo_two_e_integral_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integral_jj_from_ao</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#c.mo_two_e_integrals_vv_from_ao" title="mo_two_e_integrals_vv_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_vv_from_ao</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_overlap_x">
|
|
<code class="descname">ao_overlap_x</code><a class="headerlink" href="#c.ao_overlap_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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_overlap</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Overlap between atomic basis functions:</p>
|
|
<p><span class="math notranslate nohighlight">\(\int \chi_i(r) \chi_j(r) dr\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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>
|
|
<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="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">read_ao_integrals_overlap</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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_overlap" title="ao_ortho_lowdin_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_overlap_y">
|
|
<code class="descname">ao_overlap_y</code><a class="headerlink" href="#c.ao_overlap_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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_overlap</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Overlap between atomic basis functions:</p>
|
|
<p><span class="math notranslate nohighlight">\(\int \chi_i(r) \chi_j(r) dr\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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>
|
|
<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="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">read_ao_integrals_overlap</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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_overlap" title="ao_ortho_lowdin_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_overlap_z">
|
|
<code class="descname">ao_overlap_z</code><a class="headerlink" href="#c.ao_overlap_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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_overlap</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_overlap_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Overlap between atomic basis functions:</p>
|
|
<p><span class="math notranslate nohighlight">\(\int \chi_i(r) \chi_j(r) dr\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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>
|
|
<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="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">read_ao_integrals_overlap</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_cart_to_sphe_overlap" title="ao_cart_to_sphe_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.ao_ortho_canonical_overlap" title="ao_ortho_canonical_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_overlap" title="ao_ortho_lowdin_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="scf_utils.html#c.fps_spf_matrix_ao" title="fps_spf_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fps_spf_matrix_ao</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_overlap" title="mo_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.s_mo_coef" title="s_mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_mo_coef</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_pseudo_integrals">
|
|
<code class="descname">ao_pseudo_integrals</code><a class="headerlink" href="#c.ao_pseudo_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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_pseudo_integrals</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Pseudo-potential integrals in the <abbr title="Atomic Orbital">AO</abbr> basis set.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="#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="#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_pseudo</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_integrals_pseudo</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_one_e_integrals" title="ao_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_pseudo_integrals" title="mo_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_pseudo_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.ao_pseudo_integrals_local">
|
|
<code class="descname">ao_pseudo_integrals_local</code><a class="headerlink" href="#c.ao_pseudo_integrals_local" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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_pseudo_integrals_local</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Local pseudo-potential</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
<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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</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><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|
<li><a class="reference internal" href="#c.pseudo_v_k_transp" title="pseudo_v_k_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k_transp</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_pseudo_integrals" title="ao_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals</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.ao_pseudo_integrals_non_local">
|
|
<code class="descname">ao_pseudo_integrals_non_local</code><a class="headerlink" href="#c.ao_pseudo_integrals_non_local" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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_pseudo_integrals_non_local</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Non-local pseudo-potential</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
<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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</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><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|
<li><a class="reference internal" href="#c.pseudo_v_kl_transp" title="pseudo_v_kl_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl_transp</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_pseudo_integrals" title="ao_pseudo_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals</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.ao_spread_x">
|
|
<code class="descname">ao_spread_x</code><a class="headerlink" href="#c.ao_spread_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_spread_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * y^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * z^2 AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</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.ao_spread_y">
|
|
<code class="descname">ao_spread_y</code><a class="headerlink" href="#c.ao_spread_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_spread_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * y^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * z^2 AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</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.ao_spread_z">
|
|
<code class="descname">ao_spread_z</code><a class="headerlink" href="#c.ao_spread_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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_spread_x</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_y</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_spread_z</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul class="simple">
|
|
<li>array of the integrals of AO_i * x^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * y^2 AO_j</li>
|
|
<li>array of the integrals of AO_i * z^2 AO_j</li>
|
|
</ul>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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>
|
|
</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="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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_one_e_ints.html#c.mo_spread_x" title="mo_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_spread_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_polynomial_mult_center_one_e_erf:">
|
|
<code class="descname">give_polynomial_mult_center_one_e_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_polynomial_mult_center_one_e_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_erf_ints.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_polynomial_mult_center_one_e_erf</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="o">&</span>
|
|
<span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">C_center</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">n_pt_out</span><span class="p">,</span><span class="n">mu_in</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:</p>
|
|
<p>$I_{x1}(a_x, d_x,p,q) times I_{x1}(a_y, d_y,p,q) times I_{x1}(a_z, d_z,p,q)$.</p>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_polynomial_mult_center_one_e_erf_opt:">
|
|
<code class="descname">give_polynomial_mult_center_one_e_erf_opt:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_polynomial_mult_center_one_e_erf_opt:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_erf_ints.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_polynomial_mult_center_one_e_erf_opt</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="o">&</span>
|
|
<span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">C_center</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">n_pt_out</span><span class="p">,</span><span class="n">mu_in</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">p_inv</span><span class="p">,</span><span class="n">p_inv_2</span><span class="p">,</span><span class="n">p_new</span><span class="p">,</span><span class="n">P_center</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:</p>
|
|
<p>$I_{x1}(a_x, d_x,p,q) times I_{x1}(a_y, d_y,p,q) times I_{x1}(a_z, d_z,p,q)$.</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">nai_pol_mult_erf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i_x1_pol_mult_one_e:">
|
|
<code class="descname">i_x1_pol_mult_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_x1_pol_mult_one_e:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">I_x1_pol_mult_one_e</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">R1x</span><span class="p">,</span><span class="n">R1xp</span><span class="p">,</span><span class="n">R2x</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">nd</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Recursive routine involved in the electron-nucleus potential</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf_opt()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x2_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x2_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i_x2_pol_mult_one_e:">
|
|
<code class="descname">i_x2_pol_mult_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i_x2_pol_mult_one_e:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">I_x2_pol_mult_one_e</span><span class="p">(</span><span class="n">c</span><span class="p">,</span><span class="n">R1x</span><span class="p">,</span><span class="n">R1xp</span><span class="p">,</span><span class="n">R2x</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">nd</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Recursive routine involved in the electron-nucleus potential</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_dz_k_transp">
|
|
<code class="descname">pseudo_dz_k_transp</code><a class="headerlink" href="#c.pseudo_dz_k_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_dz_kl_transp">
|
|
<code class="descname">pseudo_dz_kl_transp</code><a class="headerlink" href="#c.pseudo_dz_kl_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_n_k_transp">
|
|
<code class="descname">pseudo_n_k_transp</code><a class="headerlink" href="#c.pseudo_n_k_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_n_kl_transp">
|
|
<code class="descname">pseudo_n_kl_transp</code><a class="headerlink" href="#c.pseudo_n_kl_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_v_k_transp">
|
|
<code class="descname">pseudo_v_k_transp</code><a class="headerlink" href="#c.pseudo_v_k_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_k_transp</span> <span class="p">(</span><span class="n">pseudo_klocmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_klocmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_k</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_k</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.pseudo_v_kl_transp">
|
|
<code class="descname">pseudo_v_kl_transp</code><a class="headerlink" href="#c.pseudo_v_kl_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_pseudo_ints.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">pseudo_v_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</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">allocatable</span> <span class="p">::</span> <span class="n">pseudo_n_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">pseudo_dz_kl_transp</span> <span class="p">(</span><span class="n">pseudo_kmax</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="n">pseudo_lmax</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transposed arrays for pseudopotentials</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">nucl_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_dz_kl</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_kmax</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_lmax</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_n_kl</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">pseudo_v_kl</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_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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.s_half">
|
|
<code class="descname">s_half</code><a class="headerlink" href="#c.s_half" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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">s_half</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><span class="math notranslate nohighlight">\(S^{1/2}\)</span></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.s_half_inv">
|
|
<code class="descname">s_half_inv</code><a class="headerlink" href="#c.s_half_inv" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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">s_half_inv</span> <span class="p">(</span><span class="n">AO_num</span><span class="p">,</span><span class="n">AO_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><span class="math notranslate nohighlight">\(X = S^{-1/2}\)</span> obtained by SVD</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><a class="reference internal" href="#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.eigenvalues_fock_matrix_ao" title="eigenvalues_fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">eigenvalues_fock_matrix_ao</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.s_inv">
|
|
<code class="descname">s_inv</code><a class="headerlink" href="#c.s_inv" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/ao_overlap.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">s_inv</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Inverse of the overlap matrix</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><a class="reference internal" href="#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="subroutines-functions">
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="function">
|
|
<dt id="c.give_all_erf_kl_ao:">
|
|
<code class="descname">give_all_erf_kl_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_all_erf_kl_ao:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_erf_ints.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_erf_kl_ao</span><span class="p">(</span><span class="n">integrals_ao</span><span class="p">,</span><span class="n">mu_in</span><span class="p">,</span><span class="n">C_center</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Subroutine that returns all integrals over $r$ of type
|
|
$frac{ erf(mu * <a href="#id13"><span class="problematic" id="id14">|r-R_C|</span></a>) }{ <a href="#id15"><span class="problematic" id="id16">|r-R_C|</span></a> }$</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">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.give_polynomial_mult_center_one_e:">
|
|
<code class="descname">give_polynomial_mult_center_one_e:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_polynomial_mult_center_one_e:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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_polynomial_mult_center_one_e</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">C_center</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">n_pt_out</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the explicit polynomial in terms of the “t” variable of the following</p>
|
|
<p>$I_{x1}(a_x, d_x,p,q) times I_{x1}(a_y, d_y,p,q) times I_{x1}(a_z, d_z,p,q)$.</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">nai_pol_mult()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.int_gaus_pol:">
|
|
<code class="descname">int_gaus_pol:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.int_gaus_pol:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">int_gaus_pol</span><span class="p">(</span><span class="n">alpha</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the integral:</p>
|
|
<p>$int_{-infty}^{infty} x^n exp(-alpha x^2) dx$.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.nai_pol_mult:">
|
|
<code class="descname">nai_pol_mult:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.nai_pol_mult:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">NAI_pol_mult</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">C_center</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the electron-nucleus attraction with two primitves.</p>
|
|
<p><span class="math notranslate nohighlight">\(\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle\)</span></p>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e()</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.nai_pol_mult_erf:">
|
|
<code class="descname">nai_pol_mult_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.nai_pol_mult_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_erf_ints.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">NAI_pol_mult_erf</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">C_center</span><span class="p">,</span><span class="n">n_pt_in</span><span class="p">,</span><span class="n">mu_in</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the following integral :
|
|
$int dr (x-A_x)^a (x-B_x)^b exp(-alpha (x-A_x)^2 - beta (x-B_x)^2 )</p>
|
|
<blockquote>
|
|
<div>frac{erf(mu <a href="#id17"><span class="problematic" id="id18">|r-R_C|</span></a>)}{<a href="#id19"><span class="problematic" id="id20">|r-R_c|</span></a>}$.</div></blockquote>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf_opt()</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.nai_pol_mult_erf_ao:">
|
|
<code class="descname">nai_pol_mult_erf_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.nai_pol_mult_erf_ao:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_erf_ints.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">NAI_pol_mult_erf_ao</span><span class="p">(</span><span class="n">i_ao</span><span class="p">,</span><span class="n">j_ao</span><span class="p">,</span><span class="n">mu_in</span><span class="p">,</span><span class="n">C_center</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the following integral :
|
|
$int_{-infty}^{infty} dr chi_i(r) chi_j(r) frac{erf(mu <a href="#id21"><span class="problematic" id="id22">|r-R_C|</span></a>)}{<a href="#id23"><span class="problematic" id="id24">|r-R_C|</span></a>}$.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#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="ao_basis.html#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.overlap_bourrin_deriv_x:">
|
|
<code class="descname">overlap_bourrin_deriv_x:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_bourrin_deriv_x:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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">overlap_bourrin_deriv_x</span><span class="p">(</span><span class="n">i_component</span><span class="p">,</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">dx</span><span class="p">,</span><span class="n">lower_exp_val</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">nx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_x()</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.overlap_bourrin_dipole:">
|
|
<code class="descname">overlap_bourrin_dipole:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_bourrin_dipole:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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">overlap_bourrin_dipole</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">lower_exp_val</span><span class="p">,</span><span class="n">dx</span><span class="p">,</span><span class="n">nx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.overlap_bourrin_spread:">
|
|
<code class="descname">overlap_bourrin_spread:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_bourrin_spread:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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">overlap_bourrin_spread</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">lower_exp_val</span><span class="p">,</span><span class="n">dx</span><span class="p">,</span><span class="n">nx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<dl class="docutils">
|
|
<dt>Computes the following integral :</dt>
|
|
<dd>int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ]
|
|
needed for the dipole and those things</dd>
|
|
</dl>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.overlap_bourrin_x:">
|
|
<code class="descname">overlap_bourrin_x:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_bourrin_x:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/spread_dipole_ao.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">overlap_bourrin_x</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">lower_exp_val</span><span class="p">,</span><span class="n">dx</span><span class="p">,</span><span class="n">nx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_bourrin_deriv_x()</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.v_e_n:">
|
|
<code class="descname">v_e_n:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_e_n:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">V_e_n</span><span class="p">(</span><span class="n">a_x</span><span class="p">,</span><span class="n">a_y</span><span class="p">,</span><span class="n">a_z</span><span class="p">,</span><span class="n">b_x</span><span class="p">,</span><span class="n">b_y</span><span class="p">,</span><span class="n">b_z</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Primitve nuclear attraction between the two primitves centered on the same atom.</p>
|
|
<p>$p_1 = x^{a_x} y^{a_y} z^{a_z} exp(-alpha r^2)$</p>
|
|
<p>$p_2 = x^{b_x} y^{b_y} z^{b_z} exp(-beta r^2)$</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_phi:">
|
|
<code class="descname">v_phi:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_phi:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">V_phi</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">m</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the angular $phi$ part of the nuclear attraction integral:</p>
|
|
<p>$int_{0}^{2 pi} cos(phi)^n sin(phi)^m dphi$.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_r:">
|
|
<code class="descname">v_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">V_r</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">alpha</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the radial part of the nuclear attraction integral:</p>
|
|
<p>$int_{0}^{infty} r^n exp(-alpha r^2) dr$</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.v_theta:">
|
|
<code class="descname">v_theta:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.v_theta:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">V_theta</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">m</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the angular $theta$ part of the nuclear attraction integral:</p>
|
|
<p>$int_{0}^{pi} cos(theta)^n sin(theta)^m dtheta$</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.wallis:">
|
|
<code class="descname">wallis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.wallis:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_one_e_ints/pot_ao_ints.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">Wallis</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Wallis integral:</p>
|
|
<p>$int_{0}^{pi} cos(theta)^n dtheta$.</p>
|
|
</dd></dl>
|
|
|
|
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