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<div class="section" id="mo-two-e-ints">
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<span id="module-mo-two-e-ints"></span><h1>mo_two_e_ints<a class="headerlink" href="#mo-two-e-ints" title="Permalink to this headline">¶</a></h1>
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<p>Here, all two-electron integrals (<span class="math notranslate nohighlight">\(1/r_{12}\)</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>To fetch an <abbr title="Atomic Orbital">AO</abbr> integral, use the
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<code class="xref std std-option docutils literal notranslate"><span class="pre">get_ao_two_e_integral(i,j,k,l,ao_integrals_map)</span></code> function, and
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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_two_e_integral(i,j,k,l,mo_integrals_map)</span></code> or
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<code class="xref std std-option docutils literal notranslate"><span class="pre">mo_two_e_integral(i,j,k,l)</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="Atomic Orbital">AO</abbr> integrals : (ik|jl) = (11|22)</li>
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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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<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-ints-arg-io-mo-two-e-integrals">
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<code class="descname">io_mo_two_e_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-ints-arg-io-mo-two-e-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Molecular Orbital">MO</abbr> 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-two-e-ints-arg-mo-integrals-threshold">
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<code class="descname">mo_integrals_threshold</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-ints-arg-mo-integrals-threshold" title="Permalink to this definition">¶</a></dt>
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<dd><p>If | <ij|kl> | < <a class="reference internal" href="#cmdoption-mo-two-e-ints-arg-mo-integrals-threshold"><code class="xref std std-option docutils literal notranslate"><span class="pre">mo_integrals_threshold</span></code></a> then <ij|kl> is zero</p>
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<p>Default: 1.e-15</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-two-e-ints-arg-no-vvvv-integrals">
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<code class="descname">no_vvvv_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-ints-arg-no-vvvv-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>If <code class="xref std std-option docutils literal notranslate"><span class="pre">True</span></code>, computes all integrals except for the integrals having 4 virtual indices</p>
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<p>Default: False</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-two-e-ints-arg-no-ivvv-integrals">
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<code class="descname">no_ivvv_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-ints-arg-no-ivvv-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Can be switched on only if <a class="reference internal" href="#cmdoption-mo-two-e-ints-arg-no-vvvv-integrals"><code class="xref std std-option docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></a> is <code class="xref std std-option docutils literal notranslate"><span class="pre">True</span></code>, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals</p>
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<p>Default: False</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-mo-two-e-ints-arg-no-vvv-integrals">
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<code class="descname">no_vvv_integrals</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-mo-two-e-ints-arg-no-vvv-integrals" title="Permalink to this definition">¶</a></dt>
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<dd><p>Can be switched on only if <a class="reference internal" href="#cmdoption-mo-two-e-ints-arg-no-vvvv-integrals"><code class="xref std std-option docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></a> is <code class="xref std std-option docutils literal notranslate"><span class="pre">True</span></code>, then does not compute the integrals with 3 virtual orbitals</p>
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<p>Default: False</p>
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</dd></dl>
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</div>
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<div class="section" id="providers">
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
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<dl class="var">
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<dt id="c.big_array_coulomb_integrals">
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<code class="descname">big_array_coulomb_integrals</code><a class="headerlink" href="#c.big_array_coulomb_integrals" 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_ints/integrals_3_index.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">big_array_coulomb_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><span class="n">mo_num</span><span class="p">)</span>
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<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">big_array_exchange_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><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>big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)</p>
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<p>big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)</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="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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="selectors_utils.html#c.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.big_array_exchange_integrals">
|
|
<code class="descname">big_array_exchange_integrals</code><a class="headerlink" href="#c.big_array_exchange_integrals" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/integrals_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">big_array_coulomb_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><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">big_array_exchange_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><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)</p>
|
|
<p>big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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="selectors_utils.html#c.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.core_energy">
|
|
<code class="descname">core_energy</code><a class="headerlink" href="#c.core_energy" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/core_quantities.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">core_energy</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>energy from the core : contains all core-core contributions</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<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>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</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><td><ul class="simple">
|
|
<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>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.core_fock_operator">
|
|
<code class="descname">core_fock_operator</code><a class="headerlink" href="#c.core_fock_operator" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/core_quantities.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">core_fock_operator</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>this is the contribution to the Fock operator from the core electrons</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<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>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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_map:">
|
|
<code class="descname">insert_into_mo_integrals_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insert_into_mo_integrals_map:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_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 MO 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_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_no_exit_34()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_three_indices()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">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.mo_integrals_cache">
|
|
<code class="descname">mo_integrals_cache</code><a class="headerlink" href="#c.mo_integrals_cache" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_cache</span> <span class="p">(</span><span class="mi">0</span><span class="n">_8</span><span class="p">:</span><span class="mi">128</span><span class="n">_8</span><span class="o">*</span><span class="mi">128</span><span class="n">_8</span><span class="o">*</span><span class="mi">128</span><span class="n">_8</span><span class="o">*</span><span class="mi">128</span><span class="n">_8</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Cache of MO 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_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_cache_max">
|
|
<code class="descname">mo_integrals_cache_max</code><a class="headerlink" href="#c.mo_integrals_cache_max" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min_8</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max_8</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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_cache_max_8">
|
|
<code class="descname">mo_integrals_cache_max_8</code><a class="headerlink" href="#c.mo_integrals_cache_max_8" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min_8</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max_8</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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_cache_min">
|
|
<code class="descname">mo_integrals_cache_min</code><a class="headerlink" href="#c.mo_integrals_cache_min" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min_8</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max_8</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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_cache_min_8">
|
|
<code class="descname">mo_integrals_cache_min_8</code><a class="headerlink" href="#c.mo_integrals_cache_min_8" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">4</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_min_8</span>
|
|
<span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">::</span> <span class="n">mo_integrals_cache_max_8</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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_integrals_map">
|
|
<code class="descname">mo_integrals_map</code><a class="headerlink" href="#c.mo_integrals_map" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_map</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>MO 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.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="selectors_utils.html#c.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</span></code></a></li>
|
|
<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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mo_two_e_integral_jj_from_ao">
|
|
<code class="descname">mo_two_e_integral_jj_from_ao</code><a class="headerlink" href="#c.mo_two_e_integral_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_ints/mo_bi_integrals.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_integral_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_integrals_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_integrals_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_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><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_in_map">
|
|
<code class="descname">mo_two_e_integrals_in_map</code><a class="headerlink" href="#c.mo_two_e_integrals_in_map" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_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_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="bitmask.html#c.core_inact_act_bitmask_4" title="core_inact_act_bitmask_4"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_inact_act_bitmask_4</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>
|
|
<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="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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_class</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>
|
|
<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_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</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_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="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|
<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">no_ivvv_integrals</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvv_integrals</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">no_vvvv_integrals</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_mo_two_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="#c.big_array_coulomb_integrals" title="big_array_coulomb_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">big_array_coulomb_integrals</span></code></a></li>
|
|
<li><a class="reference internal" href="davidson.html#c.ci_electronic_energy" title="ci_electronic_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">ci_electronic_energy</span></code></a></li>
|
|
<li><a class="reference internal" href="selectors_utils.html#c.coef_hf_selector" title="coef_hf_selector"><code class="xref c c-data docutils literal notranslate"><span class="pre">coef_hf_selector</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.core_fock_operator" title="core_fock_operator"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_fock_operator</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.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_all_dets" title="h_matrix_all_dets"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_all_dets</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_matrix_cas" title="h_matrix_cas"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_matrix_cas</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_jj" title="mo_two_e_integrals_jj"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_jj</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
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<dt id="c.mo_two_e_integrals_jj">
|
|
<code class="descname">mo_two_e_integrals_jj</code><a class="headerlink" href="#c.mo_two_e_integrals_jj" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_integrals_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_integrals_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_integrals_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_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</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_two_e_integrals_jj_anti">
|
|
<code class="descname">mo_two_e_integrals_jj_anti</code><a class="headerlink" href="#c.mo_two_e_integrals_jj_anti" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_integrals_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_integrals_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_integrals_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_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</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_two_e_integrals_jj_anti_from_ao">
|
|
<code class="descname">mo_two_e_integrals_jj_anti_from_ao</code><a class="headerlink" href="#c.mo_two_e_integrals_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_ints/mo_bi_integrals.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_integral_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_integrals_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_integrals_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_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><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_jj_exchange">
|
|
<code class="descname">mo_two_e_integrals_jj_exchange</code><a class="headerlink" href="#c.mo_two_e_integrals_jj_exchange" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_integrals_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_integrals_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_integrals_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_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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" title="core_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">core_energy</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_two_e_integrals_jj_exchange_from_ao">
|
|
<code class="descname">mo_two_e_integrals_jj_exchange_from_ao</code><a class="headerlink" href="#c.mo_two_e_integrals_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_ints/mo_bi_integrals.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_integral_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_integrals_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_integrals_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_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><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_vv_anti_from_ao">
|
|
<code class="descname">mo_two_e_integrals_vv_anti_from_ao</code><a class="headerlink" href="#c.mo_two_e_integrals_vv_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_ints/mo_bi_integrals.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_integrals_vv_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_integrals_vv_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_integrals_vv_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_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|
<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>
|
|
</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>
|
|
<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="var">
|
|
<dt id="c.mo_two_e_integrals_vv_exchange_from_ao">
|
|
<code class="descname">mo_two_e_integrals_vv_exchange_from_ao</code><a class="headerlink" href="#c.mo_two_e_integrals_vv_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_ints/mo_bi_integrals.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_integrals_vv_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_integrals_vv_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_integrals_vv_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_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|
<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>
|
|
</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>
|
|
<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="var">
|
|
<dt id="c.mo_two_e_integrals_vv_from_ao">
|
|
<code class="descname">mo_two_e_integrals_vv_from_ao</code><a class="headerlink" href="#c.mo_two_e_integrals_vv_from_ao" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_integrals_vv_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_integrals_vv_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_integrals_vv_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_integrals_vv_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij
|
|
mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij
|
|
but only for the virtual orbitals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_integrals_map" title="ao_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_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_ints.html#c.ao_two_e_integral_schwartz" title="ao_two_e_integral_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_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><code class="xref c c-data docutils literal notranslate"><span class="pre">do_direct_integrals</span></code></li>
|
|
<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>
|
|
</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>
|
|
<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>
|
|
|
|
</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:">
|
|
<code class="descname">add_integrals_to_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_integrals_to_map:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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</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="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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="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="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>
|
|
</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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_mo_integrals_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.add_integrals_to_map_no_exit_34:">
|
|
<code class="descname">add_integrals_to_map_no_exit_34:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_integrals_to_map_no_exit_34:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_no_exit_34</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="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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="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="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>
|
|
</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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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">cpu_time()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_ao_two_e_integrals()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_mo_integrals_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.add_integrals_to_map_three_indices:">
|
|
<code class="descname">add_integrals_to_map_three_indices:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_integrals_to_map_three_indices:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_three_indices</span><span class="p">(</span><span class="n">mask_ijk</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="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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="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="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>
|
|
</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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_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()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_mo_integrals_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_map:">
|
|
<code class="descname">clear_mo_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.clear_mo_map:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_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_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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.dump_mo_integrals:">
|
|
<code class="descname">dump_mo_integrals:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dump_mo_integrals:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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">dump_mo_integrals</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Save to disk the <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="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mpi.html#c.mpi_master" title="mpi_master"><code class="xref c c-data docutils literal notranslate"><span class="pre">mpi_master</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></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_work_empty()</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_map_size:">
|
|
<code class="descname">get_mo_map_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_map_size:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="n">function</span> <span class="n">get_mo_map_size</span><span class="p">()</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Return the number of elements in the MO map</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_integrals:">
|
|
<code class="descname">get_mo_two_e_integrals:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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</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 <ij|kl> in the MO 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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</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">get_d0()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_d1()</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">map_get()</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_two_e_integrals_coulomb_ii:">
|
|
<code class="descname">get_mo_two_e_integrals_coulomb_ii:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_coulomb_ii:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_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 <ki|li>
|
|
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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_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><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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</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">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_exch_ii:">
|
|
<code class="descname">get_mo_two_e_integrals_exch_ii:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_exch_ii:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_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 <ki|il>
|
|
k(1)i(2) 1/r12 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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_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><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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.fock_wee_closed_shell" title="fock_wee_closed_shell"><code class="xref c c-data docutils literal notranslate"><span class="pre">fock_wee_closed_shell</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">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_i1j1:">
|
|
<code class="descname">get_mo_two_e_integrals_i1j1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_i1j1:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_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 <ik|jl> in the MO basis, all
|
|
i(1)j(1) 1/r12 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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_ij:">
|
|
<code class="descname">get_mo_two_e_integrals_ij:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_mo_two_e_integrals_ij:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_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 <ij|kl> in the MO basis, all
|
|
i(1)j(2) 1/r12 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_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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_two_e_integral:">
|
|
<code class="descname">get_two_e_integral:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_two_e_integral:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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_two_e_integral</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 <ij|kl> in the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache_min" title="mo_integrals_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache_min</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.load_mo_integrals:">
|
|
<code class="descname">load_mo_integrals:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.load_mo_integrals:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">load_mo_integrals</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> integrals</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_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:">
|
|
<code class="descname">mo_two_e_integral:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_two_e_integral:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/map_integrals.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</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 <ij|kl> in the MO basis</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_cache" title="mo_integrals_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_cache</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_integrals_map" title="mo_integrals_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_integrals_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mo_two_e_integrals_in_map" title="mo_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.mo_two_e_integrals_index:">
|
|
<code class="descname">mo_two_e_integrals_index:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.mo_two_e_integrals_index:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">mo_two_e_ints/mo_bi_integrals.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_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>
|
|
<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()</span></code></li>
|
|
<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">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_no_exit_34()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_three_indices()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
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