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<div class="section" id="mo-one-e-integrals">
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<span id="module-mo-one-e-ints"></span><h1>mo_one_e_integrals<a class="headerlink" href="#mo-one-e-integrals" title="Permalink to this headline">¶</a></h1>
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<p>All the one-electron integrals in <abbr title="Molecular Orbital">MO</abbr> basis are defined 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">mo_kinetic_integrals</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_mo_ints.irp.f</span></code>)</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">mo_integrals_n_e</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_mo_ints.irp.f</span></code>)</li>
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<li><a class="reference internal" href="#cmdoption-mo-one-e-ints-arg-mo-one-e-integrals"><code class="xref std std-option docutils literal notranslate"><span class="pre">mo_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">mo_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_mo.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-mo-one-e-ints-arg-mo-integrals-e-n">
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<code class="descname">mo_integrals_e_n</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-mo-integrals-e-n" title="Permalink to this definition">¶</a></dt>
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<dd><p>Nucleus-electron integrals in <abbr title="Molecular Orbital">MO</abbr> basis set</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-one-e-ints-arg-io-mo-integrals-e-n">
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<code class="descname">io_mo_integrals_e_n</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-io-mo-integrals-e-n" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Molecular Orbital">MO</abbr> electron-nucleus 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-mo-one-e-ints-arg-mo-integrals-kinetic">
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<code class="descname">mo_integrals_kinetic</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-mo-integrals-kinetic" title="Permalink to this definition">¶</a></dt>
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<dd><p>Kinetic energy integrals in <abbr title="Molecular Orbital">MO</abbr> basis set</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-one-e-ints-arg-io-mo-integrals-kinetic">
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<code class="descname">io_mo_integrals_kinetic</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-io-mo-integrals-kinetic" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Molecular Orbital">MO</abbr> one-electron 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-mo-one-e-ints-arg-mo-integrals-pseudo">
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<code class="descname">mo_integrals_pseudo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-mo-integrals-pseudo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Pseudopotential integrals in <abbr title="Molecular Orbital">MO</abbr> basis set</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-one-e-ints-arg-io-mo-integrals-pseudo">
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<code class="descname">io_mo_integrals_pseudo</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-io-mo-integrals-pseudo" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Molecular Orbital">MO</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-mo-one-e-ints-arg-mo-one-e-integrals">
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<code class="descname">mo_one_e_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-mo-one-e-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>One-electron integrals in <abbr title="Molecular Orbital">MO</abbr> basis set</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-one-e-ints-arg-io-mo-one-e-integrals">
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<code class="descname">io_mo_one_e_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-one-e-ints-arg-io-mo-one-e-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Molecular Orbital">MO</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">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.mo_dipole_x">
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<code class="descname">mo_dipole_x</code><a class="headerlink" href="#c.mo_dipole_x" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x MO_j
|
|
array of the integrals of MO_i * y MO_j
|
|
array of the integrals of MO_i * z MO_j</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
|
|
<li><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="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.mo_dipole_y">
|
|
<code class="descname">mo_dipole_y</code><a class="headerlink" href="#c.mo_dipole_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.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">mo_dipole_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x MO_j
|
|
array of the integrals of MO_i * y MO_j
|
|
array of the integrals of MO_i * z MO_j</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
|
|
<li><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="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.mo_dipole_z">
|
|
<code class="descname">mo_dipole_z</code><a class="headerlink" href="#c.mo_dipole_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.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">mo_dipole_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_dipole_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x MO_j
|
|
array of the integrals of MO_i * y MO_j
|
|
array of the integrals of MO_i * z MO_j</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
|
|
<li><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="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.mo_integrals_n_e">
|
|
<code class="descname">mo_integrals_n_e</code><a class="headerlink" href="#c.mo_integrals_n_e" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/pot_mo_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">mo_integrals_n_e</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Nucleus-electron interaction on the <abbr title="Molecular Orbital">MO</abbr> basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_integrals_n_e" title="ao_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e</span></code></a></li>
|
|
<li><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="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>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_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.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_n_e_per_atom">
|
|
<code class="descname">mo_integrals_n_e_per_atom</code><a class="headerlink" href="#c.mo_integrals_n_e_per_atom" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/pot_mo_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">mo_integrals_n_e_per_atom</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mo_integrals_n_e_per_atom(i,j,k) =
|
|
<span class="math notranslate nohighlight">\(\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle\)</span> .
|
|
where R_k is the coordinate of the k-th nucleus.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_integrals_n_e_per_atom" title="ao_integrals_n_e_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_n_e_per_atom</span></code></a></li>
|
|
<li><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="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>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_kinetic_integrals">
|
|
<code class="descname">mo_kinetic_integrals</code><a class="headerlink" href="#c.mo_kinetic_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/kin_mo_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">mo_kinetic_integrals</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Kinetic energy integrals in the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#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>
|
|
<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="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>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_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.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_one_e_integrals">
|
|
<code class="descname">mo_one_e_integrals</code><a class="headerlink" href="#c.mo_one_e_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/mo_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">mo_one_e_integrals</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the mono electronic hamiltonian on the MOs basis :
|
|
sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)</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">do_pseudo</span></code></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_n_e" title="mo_integrals_n_e"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_n_e</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_kinetic_integrals" title="mo_kinetic_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_kinetic_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_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="mo_two_e_ints.html#c.core_energy" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.core_energy_erf" title="core_energy_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy_erf</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.fock_operator_closed_shell_ref_bitmask" title="fock_operator_closed_shell_ref_bitmask"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_operator_closed_shell_ref_bitmask</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_energy_h_core" title="psi_energy_h_core"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_energy_h_core</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.ref_bitmask_energy" title="ref_bitmask_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ref_bitmask_energy</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_overlap">
|
|
<code class="descname">mo_overlap</code><a class="headerlink" href="#c.mo_overlap" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/mo_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">mo_overlap</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Provider to check that the MOs are indeed orthonormal.</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="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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.mo_pseudo_integrals">
|
|
<code class="descname">mo_pseudo_integrals</code><a class="headerlink" href="#c.mo_pseudo_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/pot_mo_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">mo_pseudo_integrals</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Pseudopotential integrals in <abbr title="Molecular Orbital">MO</abbr> basis</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="ao_one_e_ints.html#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><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>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_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.mo_one_e_integrals" title="mo_one_e_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_one_e_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_spread_x">
|
|
<code class="descname">mo_spread_x</code><a class="headerlink" href="#c.mo_spread_x" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.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">mo_spread_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x^2 MO_j
|
|
array of the integrals of MO_i * y^2 MO_j
|
|
array of the integrals of MO_i * z^2 MO_j</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="ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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.mo_spread_y">
|
|
<code class="descname">mo_spread_y</code><a class="headerlink" href="#c.mo_spread_y" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.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">mo_spread_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x^2 MO_j
|
|
array of the integrals of MO_i * y^2 MO_j
|
|
array of the integrals of MO_i * z^2 MO_j</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="ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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.mo_spread_z">
|
|
<code class="descname">mo_spread_z</code><a class="headerlink" href="#c.mo_spread_z" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/spread_dipole_mo.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">mo_spread_x</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_y</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
<span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">mo_spread_z</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array of the integrals of MO_i * x^2 MO_j
|
|
array of the integrals of MO_i * y^2 MO_j
|
|
array of the integrals of MO_i * z^2 MO_j</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="ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="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.s_mo_coef">
|
|
<code class="descname">s_mo_coef</code><a class="headerlink" href="#c.s_mo_coef" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/ao_to_mo.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_mo_coef</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Product S.C where S is the overlap matrix in the AO basis and C the mo_coef 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>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<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>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">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>
|
|
|
|
</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.mo_to_ao:">
|
|
<code class="descname">mo_to_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_to_ao:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/ao_to_mo.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">mo_to_ao</span><span class="p">(</span><span class="n">A_mo</span><span class="p">,</span><span class="n">LDA_mo</span><span class="p">,</span><span class="n">A_ao</span><span class="p">,</span><span class="n">LDA_ao</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transform A from the MO basis to the AO basis</p>
|
|
<p>$(S.C).A_{mo}.(S.C)^dagger$</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.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><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="scf_utils.html#c.fock_matrix_ao" title="fock_matrix_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_matrix_ao</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">dgemm()</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.mo_to_ao_no_overlap:">
|
|
<code class="descname">mo_to_ao_no_overlap:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_to_ao_no_overlap:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/ao_to_mo.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">mo_to_ao_no_overlap</span><span class="p">(</span><span class="n">A_mo</span><span class="p">,</span><span class="n">LDA_mo</span><span class="p">,</span><span class="n">A_ao</span><span class="p">,</span><span class="n">LDA_ao</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>$C.A_{mo}.C^dagger$</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="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_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></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">dgemm()</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.orthonormalize_mos:">
|
|
<code class="descname">orthonormalize_mos:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.orthonormalize_mos:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_one_e_ints/orthonormalize.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">orthonormalize_mos</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_label" title="mo_label"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_label</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_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></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_ortho_mos()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">scf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_lowdin()</span></code></li>
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<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>
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