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<div class="section" id="mo-two-e-erf-ints">
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<span id="module-mo-two-e-erf-ints"></span><h1>mo_two_e_erf_ints<a class="headerlink" href="#mo-two-e-erf-ints" title="Permalink to this headline">¶</a></h1>
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<p>Here, all two-electron integrals (<span class="math notranslate nohighlight">\(erf({\mu}_{erf} * r_{12})/r_{12}\)</span>) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in <code class="file docutils literal notranslate"><span class="pre">Utils/map_module.f90</span></code>.</p>
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<p>The range separation parameter <span class="math notranslate nohighlight">\({\mu}_{erf}\)</span> is the variable <a class="reference internal" href="ao_two_e_erf_ints.html#cmdoption-ao-two-e-erf-ints-arg-mu-erf"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_two_e_erf_ints</span> <span class="pre">mu_erf</span></code></a>.</p>
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<p>To fetch an <abbr title="Molecular Orbital">MO</abbr> integral, use
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<code class="xref std std-option docutils literal notranslate"><span class="pre">get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)</span></code></p>
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<p>The conventions are:</p>
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<ul class="simple">
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<li>For <abbr title="Molecular Orbital">MO</abbr> integrals : <ij|kl> = <12|12></li>
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</ul>
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<p>Be aware that it might not be the same conventions for <abbr title="Molecular Orbital">MO</abbr> and <abbr title="Atomic Orbital">AO</abbr> integrals.</p>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-mo-two-e-erf-ints-arg-io-mo-two-e-integrals-erf">
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<code class="descname">io_mo_two_e_integrals_erf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-erf-ints-arg-io-mo-two-e-integrals-erf" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write MO integrals with the long range interaction 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.core_energy_erf">
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<code class="descname">core_energy_erf</code><a class="headerlink" href="#c.core_energy_erf" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/core_quantities_erf.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">core_energy_erf</span>
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</pre></div>
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</div>
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<p>energy from the core : contains all core-core contributionswith the erf interaction</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
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<li><a class="reference internal" href="mo_one_e_ints.html#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>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
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<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="nuclei.html#c.nuclear_repulsion" title="nuclear_repulsion"><code class="xref c c-data docutils literal notranslate"><span class="pre">nuclear_repulsion</span></code></a></li>
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.core_fock_operator_erf">
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<code class="descname">core_fock_operator_erf</code><a class="headerlink" href="#c.core_fock_operator_erf" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/core_quantities_erf.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">core_fock_operator_erf</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>
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</pre></div>
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</div>
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<p>this is the contribution to the Fock operator from the core electrons with the erf interaction</p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="bitmask.html#c.list_inact" title="list_inact"><code class="xref c c-data docutils literal notranslate"><span class="pre">list_inact</span></code></a></li>
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<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
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<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
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<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>
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</ul>
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</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="bitmask.html#c.n_core_orb" title="n_core_orb"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_core_orb</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.insert_into_mo_integrals_erf_map:">
|
|
<code class="descname">insert_into_mo_integrals_erf_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insert_into_mo_integrals_erf_map:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">insert_into_mo_integrals_erf_map</span><span class="p">(</span><span class="n">n_integrals</span><span class="p">,</span> <span class="o">&</span>
|
|
<span class="n">buffer_i</span><span class="p">,</span> <span class="n">buffer_values</span><span class="p">,</span> <span class="n">thr</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Create new entry into <abbr title="Molecular Orbital">MO</abbr> map, or accumulate in an existing entry</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</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">add_integrals_to_map_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">map_update()</span></code></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.int_erf_3_index">
|
|
<code class="descname">int_erf_3_index</code><a class="headerlink" href="#c.int_erf_3_index" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/ints_erf_3_index.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">int_erf_3_index</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">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">int_erf_3_index_exc</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">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction</p>
|
|
<p>int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.int_erf_3_index_exc">
|
|
<code class="descname">int_erf_3_index_exc</code><a class="headerlink" href="#c.int_erf_3_index_exc" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/ints_erf_3_index.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">int_erf_3_index</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">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">int_erf_3_index_exc</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">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction</p>
|
|
<p>int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_erf_cache">
|
|
<code class="descname">mo_integrals_erf_cache</code><a class="headerlink" href="#c.mo_integrals_erf_cache" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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_erf_cache</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Cache of <abbr title="Molecular Orbital">MO</abbr> integrals for fast access</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_erf_cache_max">
|
|
<code class="descname">mo_integrals_erf_cache_max</code><a class="headerlink" href="#c.mo_integrals_erf_cache_max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mo_integrals_erf_cache_min</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">mo_integrals_erf_cache_max</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Min and max values of the MOs for which the integrals are in the cache</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">elec_alpha_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">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_erf_cache_min">
|
|
<code class="descname">mo_integrals_erf_cache_min</code><a class="headerlink" href="#c.mo_integrals_erf_cache_min" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">mo_integrals_erf_cache_min</span>
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">mo_integrals_erf_cache_max</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Min and max values of the MOs for which the integrals are in the cache</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">elec_alpha_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">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_erf_map">
|
|
<code class="descname">mo_integrals_erf_map</code><a class="headerlink" href="#c.mo_integrals_erf_map" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="nb">type</span><span class="p">(</span><span class="n">map_type</span><span class="p">)</span> <span class="p">::</span> <span class="n">mo_integrals_erf_map</span>
|
|
</pre></div>
|
|
</div>
|
|
<p><abbr title="Molecular Orbital">MO</abbr> integrals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj">
|
|
<code class="descname">mo_two_e_int_erf_jj</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj</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_two_e_int_erf_jj_exchange</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_two_e_int_erf_jj_anti</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>mo_two_e_integrals_jj(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange(i,j) = K_ij
|
|
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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.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">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj_anti">
|
|
<code class="descname">mo_two_e_int_erf_jj_anti</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj_anti" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj</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_two_e_int_erf_jj_exchange</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_two_e_int_erf_jj_anti</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>mo_two_e_integrals_jj(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange(i,j) = K_ij
|
|
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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.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">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj_anti_from_ao">
|
|
<code class="descname">mo_two_e_int_erf_jj_anti_from_ao</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj_anti_from_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj_from_ao</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_two_e_int_erf_jj_exchange_from_ao</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_two_e_int_erf_jj_anti_from_ao</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>mo_two_e_integral_jj_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|
<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_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</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_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj_exchange">
|
|
<code class="descname">mo_two_e_int_erf_jj_exchange</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj_exchange" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj</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_two_e_int_erf_jj_exchange</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_two_e_int_erf_jj_anti</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>mo_two_e_integrals_jj(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange(i,j) = K_ij
|
|
mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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.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">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj_exchange_from_ao">
|
|
<code class="descname">mo_two_e_int_erf_jj_exchange_from_ao</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj_exchange_from_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj_from_ao</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_two_e_int_erf_jj_exchange_from_ao</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_two_e_int_erf_jj_anti_from_ao</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>mo_two_e_integral_jj_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|
<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_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</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_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_int_erf_jj_from_ao">
|
|
<code class="descname">mo_two_e_int_erf_jj_from_ao</code><a class="headerlink" href="#c.mo_two_e_int_erf_jj_from_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_int_erf_jj_from_ao</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_two_e_int_erf_jj_exchange_from_ao</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_two_e_int_erf_jj_anti_from_ao</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>mo_two_e_integral_jj_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
|
<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_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</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_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_integrals_erf_in_map">
|
|
<code class="descname">mo_two_e_integrals_erf_in_map</code><a class="headerlink" href="#c.mo_two_e_integrals_erf_in_map" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">mo_two_e_integrals_erf_in_map</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>If True, the map of MO two-electron integrals is provided</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_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="bitmask.html#c.full_ijkl_bitmask_4" title="full_ijkl_bitmask_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">full_ijkl_bitmask_4</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>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></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>
|
|
<li><a class="reference internal" href="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_two_e_integrals_erf</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.core_fock_operator_erf" title="core_fock_operator_erf"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator_erf</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.int_erf_3_index" title="int_erf_3_index"><code class="xref c c-data docutils literal notranslate"><span class="pre">int_erf_3_index</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="subroutines-functions">
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="function">
|
|
<dt id="c.add_integrals_to_map_erf:">
|
|
<code class="descname">add_integrals_to_map_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_integrals_to_map_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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">add_integrals_to_map_erf</span><span class="p">(</span><span class="n">mask_ijkl</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Adds integrals to tha MO map according to some bitmask</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><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><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</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="bitmask.html#c.n_int" title="n_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_int</span></code></a></li>
|
|
<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="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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">bitstring_to_list()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">bitstring_to_str()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">cpu_time()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals_erf()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_mo_integrals_erf_map()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_merge()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_two_e_integrals_index()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">wall_time()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.clear_mo_erf_map:">
|
|
<code class="descname">clear_mo_erf_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.clear_mo_erf_map:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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">clear_mo_erf_map</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Frees the memory of the MO map</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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">map_deinit()</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.get_mo_erf_map_size:">
|
|
<code class="descname">get_mo_erf_map_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_erf_map_size:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">get_mo_erf_map_size</span><span class="p">()</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of elements in the <abbr title="Molecular Orbital">MO</abbr> map</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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.get_mo_two_e_integral_erf:">
|
|
<code class="descname">get_mo_two_e_integral_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integral_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integral_erf</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns one integral $langle ij|kl rangle$ in 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="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_cache_min" title="mo_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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">map_get()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_mo_two_e_integrals_erf:">
|
|
<code class="descname">get_mo_two_e_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integrals_erf</span><span class="p">(</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_val</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns multiple integrals $langle ij|kl rangle$ in the <abbr title="Molecular Orbital">MO</abbr> basis, all
|
|
i for j,k,l fixed.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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">map_get_many()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_mo_two_e_integrals_erf_coulomb_ii:">
|
|
<code class="descname">get_mo_two_e_integrals_erf_coulomb_ii:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_erf_coulomb_ii:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integrals_erf_coulomb_ii</span><span class="p">(</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_val</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns multiple integrals $langle ki|li rangle$</p>
|
|
<p>k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
|
|
for k,l fixed.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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">map_get_many()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_mo_two_e_integrals_erf_exch_ii:">
|
|
<code class="descname">get_mo_two_e_integrals_erf_exch_ii:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_erf_exch_ii:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integrals_erf_exch_ii</span><span class="p">(</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_val</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns multiple integrals $langle ki|il rangle$</p>
|
|
<p>$int k(1)i(2) frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1)
|
|
for k,l fixed.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</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">map_get_many()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_mo_two_e_integrals_erf_i1j1:">
|
|
<code class="descname">get_mo_two_e_integrals_erf_i1j1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_erf_i1j1:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integrals_erf_i1j1</span><span class="p">(</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_array</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns multiple integrals $langle ik|jl rangle$ in the <abbr title="Molecular Orbital">MO</abbr> basis, all
|
|
$int i(1)j(1) frac{erf(mu * r_{12})}{r_{12}} k(2)l(2)$
|
|
i, j for k,l fixed.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></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">i2radix_sort()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8radix_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">iradix_sort()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_get_many()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_mo_two_e_integrals_erf_ij:">
|
|
<code class="descname">get_mo_two_e_integrals_erf_ij:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_erf_ij:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">get_mo_two_e_integrals_erf_ij</span><span class="p">(</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_array</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns multiple integrals $langle ij|kl rangle$ in the <abbr title="Molecular Orbital">MO</abbr> basis, all
|
|
$int i(1)j(2) frac{1}{r_{12}} k(1)l(2)$
|
|
i, j for k,l fixed.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></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">i2radix_sort()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8radix_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">iradix_sort()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_get_many()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.load_mo_integrals_erf:">
|
|
<code class="descname">load_mo_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.load_mo_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">load_mo_integrals_erf</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Read from disk the <abbr title="Molecular Orbital">MO</abbr> erf integrals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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">cache_map_reallocate()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_deinit()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_sort()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.mo_two_e_integral_erf:">
|
|
<code class="descname">mo_two_e_integral_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_two_e_integral_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/map_integrals_erf.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">mo_two_e_integral_erf</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns one integral $langle ij|kl rangle$ in 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="#c.mo_integrals_erf_cache" title="mo_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.mo_two_e_integrals_erf_index:">
|
|
<code class="descname">mo_two_e_integrals_erf_index:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_two_e_integrals_erf_index:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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_two_e_integrals_erf_index</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">i1</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes an unique index for i,j,k,l integrals</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.provide_all_mo_integrals_erf:">
|
|
<code class="descname">provide_all_mo_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.provide_all_mo_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/mo_bi_integrals_erf.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">provide_all_mo_integrals_erf</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_int_erf_jj" title="mo_two_e_int_erf_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.save_erf_two_e_integrals_mo:">
|
|
<code class="descname">save_erf_two_e_integrals_mo:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_erf_two_e_integrals_mo:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/routines_save_integrals_erf.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">save_erf_two_e_integrals_mo</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</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">routine()</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">ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_work_empty()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_save_to_disk()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.save_erf_two_e_ints_mo_into_ints_mo:">
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<code class="descname">save_erf_two_e_ints_mo_into_ints_mo:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_erf_two_e_ints_mo_into_ints_mo:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_erf_ints/routines_save_integrals_erf.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">subroutine</span> <span class="n">save_erf_two_e_ints_mo_into_ints_mo</span>
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</pre></div>
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</div>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.mo_integrals_erf_map" title="mo_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_erf_map</span></code></a></li>
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_mo_two_e_ints_io_mo_two_e_integrals()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_work_empty()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_save_to_disk()</span></code></li>
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</ul>
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</td></tr></table>
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</dd></dl>
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