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<div class="section" id="ao-two-e-erf-ints">
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<span id="module-ao-two-e-erf-ints"></span><h1>ao_two_e_erf_ints<a class="headerlink" href="#ao-two-e-erf-ints" title="Permalink to this headline">¶</a></h1>
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<p>Here, all two-electron integrals (<span class="math notranslate nohighlight">\(erf(\mu r_{12})/r_{12}\)</span>) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in <code class="file docutils literal notranslate"><span class="pre">utils/map_module.f90</span></code>.</p>
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<p>The main parameter of this module is <a class="reference internal" href="#cmdoption-ao-two-e-erf-ints-arg-mu-erf"><code class="xref std std-option docutils literal notranslate"><span class="pre">ao_two_e_erf_ints</span> <span class="pre">mu_erf</span></code></a> which is the range-separation parameter.</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_erf(i,j,k,l,ao_integrals_erf_map)</span></code> function.</p>
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<p>The conventions are:
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* For <abbr title="Atomic Orbital">AO</abbr> integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12></p>
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<div class="section" id="ezfio-parameters">
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<h2>EZFIO parameters<a class="headerlink" href="#ezfio-parameters" title="Permalink to this headline">¶</a></h2>
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<dl class="option">
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<dt id="cmdoption-ao-two-e-erf-ints-arg-io-ao-two-e-integrals-erf">
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<code class="descname">io_ao_two_e_integrals_erf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-two-e-erf-ints-arg-io-ao-two-e-integrals-erf" title="Permalink to this definition">¶</a></dt>
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<dd><p>Read/Write <abbr title="Atomic Orbital">AO</abbr> integrals with the long range interaction from/to disk [ Write | Read | None ]</p>
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<p>Default: None</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-ao-two-e-erf-ints-arg-mu-erf">
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<code class="descname">mu_erf</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-ao-two-e-erf-ints-arg-mu-erf" title="Permalink to this definition">¶</a></dt>
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<dd><p>cutting of the interaction in the range separated model</p>
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<p>Default: 0.5</p>
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</dd></dl>
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|
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<h2>Providers<a class="headerlink" href="#providers" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_integrals_erf_cache">
|
||
|
|
<code class="descname">ao_integrals_erf_cache</code><a class="headerlink" href="#c.ao_integrals_erf_cache" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_integrals_erf_cache</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="o">*</span><span class="mi">64</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Cache of <abbr title="Atomic Orbital">AO</abbr> integrals for fast access</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache_min" title="ao_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache_min</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_integrals_erf_cache_max">
|
||
|
|
<code class="descname">ao_integrals_erf_cache_max</code><a class="headerlink" href="#c.ao_integrals_erf_cache_max" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">ao_integrals_erf_cache_min</span>
|
||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_integrals_erf_cache_max</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Min and max values of the AOs 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">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_integrals_erf_cache_min">
|
||
|
|
<code class="descname">ao_integrals_erf_cache_min</code><a class="headerlink" href="#c.ao_integrals_erf_cache_min" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="p">::</span> <span class="n">ao_integrals_erf_cache_min</span>
|
||
|
|
<span class="n">integer</span> <span class="p">::</span> <span class="n">ao_integrals_erf_cache_max</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Min and max values of the AOs 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">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_integrals_erf_map">
|
||
|
|
<code class="descname">ao_integrals_erf_map</code><a class="headerlink" href="#c.ao_integrals_erf_map" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="nb">type</span><span class="p">(</span><span class="n">map_type</span><span class="p">)</span> <span class="p">::</span> <span class="n">ao_integrals_erf_map</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p><abbr title="Atomic Orbital">AO</abbr> integrals</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_two_e_integral_erf_schwartz">
|
||
|
|
<code class="descname">ao_two_e_integral_erf_schwartz</code><a class="headerlink" href="#c.ao_two_e_integral_erf_schwartz" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/providers_ao_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">ao_two_e_integral_erf_schwartz</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needed to compute Schwartz inequalities</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="var">
|
||
|
|
<dt id="c.ao_two_e_integrals_erf_in_map">
|
||
|
|
<code class="descname">ao_two_e_integrals_erf_in_map</code><a class="headerlink" href="#c.ao_two_e_integrals_erf_in_map" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/providers_ao_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">logical</span> <span class="p">::</span> <span class="n">ao_two_e_integrals_erf_in_map</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<dl class="docutils">
|
||
|
|
<dt>Map of Atomic integrals</dt>
|
||
|
|
<dd>i(r1) j(r2) 1/r12 k(r1) l(r2)</dd>
|
||
|
|
</dl>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
<li><a class="reference internal" href="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><code class="xref c c-data docutils literal notranslate"><span class="pre">io_ao_two_e_integrals_erf</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="utils.html#c.nproc" title="nproc"><code class="xref c c-data docutils literal notranslate"><span class="pre">nproc</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">read_ao_two_e_integrals_erf</span></code></li>
|
||
|
|
<li><a class="reference internal" href="zmq.html#c.zmq_context" title="zmq_context"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_context</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="zmq.html#c.zmq_socket_pull_tcp_address" title="zmq_socket_pull_tcp_address"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_socket_pull_tcp_address</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="zmq.html#c.zmq_state" title="zmq_state"><code class="xref c c-data docutils literal notranslate"><span class="pre">zmq_state</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Needed by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_integrals_erf_in_map" title="mo_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.general_primitive_integral_erf:">
|
||
|
|
<code class="descname">general_primitive_integral_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.general_primitive_integral_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">general_primitive_integral_erf</span><span class="p">(</span><span class="n">dim</span><span class="p">,</span> <span class="o">&</span>
|
||
|
|
<span class="n">P_new</span><span class="p">,</span><span class="n">P_center</span><span class="p">,</span><span class="n">fact_p</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">p_inv</span><span class="p">,</span><span class="n">iorder_p</span><span class="p">,</span> <span class="o">&</span>
|
||
|
|
<span class="n">Q_new</span><span class="p">,</span><span class="n">Q_center</span><span class="p">,</span><span class="n">fact_q</span><span class="p">,</span><span class="n">q</span><span class="p">,</span><span class="n">q_inv</span><span class="p">,</span><span class="n">iorder_q</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_poly_multiply()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynom_mult_center_x()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
</div>
|
||
|
|
<div class="section" id="subroutines-functions">
|
||
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.ao_two_e_integral_erf:">
|
||
|
|
<code class="descname">ao_two_e_integral_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integral_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">ao_two_e_integral_erf</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<dl class="docutils">
|
||
|
|
<dt>integral of the AO basis <ik|jl> or (ij|kl)</dt>
|
||
|
|
<dd>i(r1) j(r1) 1/r12 k(r2) l(r2)</dd>
|
||
|
|
</dl>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian()</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.ao_two_e_integral_schwartz_accel_erf:">
|
||
|
|
<code class="descname">ao_two_e_integral_schwartz_accel_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integral_schwartz_accel_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">ao_two_e_integral_schwartz_accel_erf</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<dl class="docutils">
|
||
|
|
<dt>integral of the AO basis <ik|jl> or (ij|kl)</dt>
|
||
|
|
<dd>i(r1) j(r1) 1/r12 k(r2) l(r2)</dd>
|
||
|
|
</dl>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp" title="ao_coef_normalized_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power</span></code></li>
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp" title="ao_expo_ordered_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
||
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian()</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.ao_two_e_integrals_erf_in_map_collector:">
|
||
|
|
<code class="descname">ao_two_e_integrals_erf_in_map_collector:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integrals_erf_in_map_collector:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/integrals_erf_in_map_slave.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">ao_two_e_integrals_erf_in_map_collector</span><span class="p">(</span><span class="n">zmq_socket_pull</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Collects results from the AO integral calculation</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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">end_zmq_to_qp_run_socket()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insert_into_ao_integrals_erf_map()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.ao_two_e_integrals_erf_in_map_slave:">
|
||
|
|
<code class="descname">ao_two_e_integrals_erf_in_map_slave:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integrals_erf_in_map_slave:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/integrals_erf_in_map_slave.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">ao_two_e_integrals_erf_in_map_slave</span><span class="p">(</span><span class="n">thread</span><span class="p">,</span><span class="n">iproc</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Computes a buffer of integrals</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<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">ao_two_e_integrals_erf_in_map_slave_inproc()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_slave_tcp()</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">compute_ao_integrals_erf_jl()</span></code></li>
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_push_socket()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">end_zmq_to_qp_run_socket()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">push_integrals()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.ao_two_e_integrals_erf_in_map_slave_inproc:">
|
||
|
|
<code class="descname">ao_two_e_integrals_erf_in_map_slave_inproc:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integrals_erf_in_map_slave_inproc:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/integrals_erf_in_map_slave.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">ao_two_e_integrals_erf_in_map_slave_inproc</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Computes a buffer of integrals. i is the ID of the current thread.</p>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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">ao_two_e_integrals_erf_in_map_slave()</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.ao_two_e_integrals_erf_in_map_slave_tcp:">
|
||
|
|
<code class="descname">ao_two_e_integrals_erf_in_map_slave_tcp:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ao_two_e_integrals_erf_in_map_slave_tcp:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/integrals_erf_in_map_slave.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">ao_two_e_integrals_erf_in_map_slave_tcp</span><span class="p">(</span><span class="n">i</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Computes a buffer of integrals. i is the ID of the current thread.</p>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map_slave()</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.clear_ao_erf_map:">
|
||
|
|
<code class="descname">clear_ao_erf_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.clear_ao_erf_map:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">clear_ao_erf_map</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Frees the memory of the <abbr title="Atomic Orbital">AO</abbr> map</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</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.compute_ao_integrals_erf_jl:">
|
||
|
|
<code class="descname">compute_ao_integrals_erf_jl:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.compute_ao_integrals_erf_jl:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">compute_ao_integrals_erf_jl</span><span class="p">(</span><span class="n">j</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">n_integrals</span><span class="p">,</span><span class="n">buffer_i</span><span class="p">,</span><span class="n">buffer_value</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Parallel client for AO integrals</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
|
|
</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">ao_two_e_integrals_erf_in_map_slave()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</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.compute_ao_two_e_integrals_erf:">
|
||
|
|
<code class="descname">compute_ao_two_e_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.compute_ao_two_e_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">compute_ao_two_e_integrals_erf</span><span class="p">(</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">buffer_value</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Compute AO 1/r12 integrals for all i and fixed j,k,l</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_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><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.dump_ao_integrals_erf:">
|
||
|
|
<code class="descname">dump_ao_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dump_ao_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">dump_ao_integrals_erf</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Save to disk the <abbr title="Atomic Orbital">AO</abbr> erf integrals</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_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.eri_erf:">
|
||
|
|
<code class="descname">eri_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.eri_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">ERI_erf</span><span class="p">(</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">delta</span><span class="p">,</span><span class="n">gama</span><span class="p">,</span><span class="n">a_x</span><span class="p">,</span><span class="n">b_x</span><span class="p">,</span><span class="n">c_x</span><span class="p">,</span><span class="n">d_x</span><span class="p">,</span><span class="n">a_y</span><span class="p">,</span><span class="n">b_y</span><span class="p">,</span><span class="n">c_y</span><span class="p">,</span><span class="n">d_y</span><span class="p">,</span><span class="n">a_z</span><span class="p">,</span><span class="n">b_z</span><span class="p">,</span><span class="n">c_z</span><span class="p">,</span><span class="n">d_z</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<dl class="docutils">
|
||
|
|
<dt>ATOMIC PRIMTIVE two-electron integral between the 4 primitives ::</dt>
|
||
|
|
<dd>primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2)
|
||
|
|
primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2)
|
||
|
|
primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2)
|
||
|
|
primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2)</dd>
|
||
|
|
</dl>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">integrale_new_erf()</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_ao_erf_map_size:">
|
||
|
|
<code class="descname">get_ao_erf_map_size:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_ao_erf_map_size:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">function</span> <span class="n">get_ao_erf_map_size</span><span class="p">()</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Returns the number of elements in the <abbr title="Atomic Orbital">AO</abbr> map</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</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_ao_two_e_integral_erf:">
|
||
|
|
<code class="descname">get_ao_two_e_integral_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_ao_two_e_integral_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">double</span> <span class="n">precision</span> <span class="n">function</span> <span class="n">get_ao_two_e_integral_erf</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span> <span class="n">result</span><span class="p">(</span><span class="n">result</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Gets one <abbr title="Atomic Orbital">AO</abbr> two-electron integral from the <abbr title="Atomic Orbital">AO</abbr> map</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache_min" title="ao_integrals_erf_cache_min"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache_min</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap_abs" title="ao_overlap_abs"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap_abs</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_cache" title="ao_integrals_erf_cache"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_cache</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_get()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">two_e_integrals_index()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.get_ao_two_e_integrals_erf:">
|
||
|
|
<code class="descname">get_ao_two_e_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_ao_two_e_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_ao_two_e_integrals_erf</span><span class="p">(</span><span class="n">j</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">l</span><span class="p">,</span><span class="n">sze</span><span class="p">,</span><span class="n">out_val</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Gets multiple <abbr title="Atomic Orbital">AO</abbr> two-electron integral from the <abbr title="Atomic Orbital">AO</abbr> map .
|
||
|
|
All i are retrieved for j,k,l fixed.</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
<li><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><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_erf()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
</dd></dl>
|
||
|
|
|
||
|
|
<dl class="function">
|
||
|
|
<dt id="c.get_ao_two_e_integrals_erf_non_zero:">
|
||
|
|
<code class="descname">get_ao_two_e_integrals_erf_non_zero:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_ao_two_e_integrals_erf_non_zero:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">get_ao_two_e_integrals_erf_non_zero</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="n">out_val_index</span><span class="p">,</span><span class="n">non_zero_int</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Gets multiple <abbr title="Atomic Orbital">AO</abbr> two-electron integrals from the <abbr title="Atomic Orbital">AO</abbr> map .
|
||
|
|
All non-zero i are retrieved for j,k,l fixed.</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
<li><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><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_threshold</span></code></li>
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integral_erf_schwartz" title="ao_two_e_integral_erf_schwartz"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integral_erf_schwartz</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="mo_two_e_erf_ints.html#c.mo_two_e_int_erf_jj_from_ao" title="mo_two_e_int_erf_jj_from_ao"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_two_e_int_erf_jj_from_ao</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</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">
|
||
|
|
<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.insert_into_ao_integrals_erf_map:">
|
||
|
|
<code class="descname">insert_into_ao_integrals_erf_map:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insert_into_ao_integrals_erf_map:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insert_into_ao_integrals_erf_map</span><span class="p">(</span><span class="n">n_integrals</span><span class="p">,</span><span class="n">buffer_i</span><span class="p">,</span> <span class="n">buffer_values</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Create new entry into <abbr title="Atomic Orbital">AO</abbr> map</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</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">ao_two_e_integrals_erf_in_map_collector()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_append()</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.integrale_new_erf:">
|
||
|
|
<code class="descname">integrale_new_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.integrale_new_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/two_e_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">integrale_new_erf</span><span class="p">(</span><span class="n">I_f</span><span class="p">,</span><span class="n">a_x</span><span class="p">,</span><span class="n">b_x</span><span class="p">,</span><span class="n">c_x</span><span class="p">,</span><span class="n">d_x</span><span class="p">,</span><span class="n">a_y</span><span class="p">,</span><span class="n">b_y</span><span class="p">,</span><span class="n">c_y</span><span class="p">,</span><span class="n">d_y</span><span class="p">,</span><span class="n">a_z</span><span class="p">,</span><span class="n">b_z</span><span class="p">,</span><span class="n">c_z</span><span class="p">,</span><span class="n">d_z</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">q</span><span class="p">,</span><span class="n">n_pt</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<dl class="docutils">
|
||
|
|
<dt>calculate the integral of the polynom ::</dt>
|
||
|
|
<dd>I_x1(a_x+b_x, c_x+d_x,p,q) * I_x1(a_y+b_y, c_y+d_y,p,q) * I_x1(a_z+b_z, c_z+d_z,p,q)</dd>
|
||
|
|
</dl>
|
||
|
|
<p>between ( 0 ; 1)</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">mu_erf</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_basis.html#c.n_pt_max_integrals" title="n_pt_max_integrals"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_pt_max_integrals</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.gauleg_t2" title="gauleg_t2"><code class="xref c c-data docutils literal notranslate"><span class="pre">gauleg_t2</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<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">eri_erf()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_new()</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.load_ao_integrals_erf:">
|
||
|
|
<code class="descname">load_ao_integrals_erf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.load_ao_integrals_erf:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/map_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">integer</span> <span class="n">function</span> <span class="n">load_ao_integrals_erf</span><span class="p">(</span><span class="n">filename</span><span class="p">)</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Read from disk the <abbr title="Atomic Orbital">AO</abbr> erf integrals</p>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</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.save_erf_two_e_integrals_ao:">
|
||
|
|
<code class="descname">save_erf_two_e_integrals_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_erf_two_e_integrals_ao:" title="Permalink to this definition">¶</a></dt>
|
||
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/routines_save_integrals_erf.irp.f</span></code></p>
|
||
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_erf_two_e_integrals_ao</span>
|
||
|
|
</pre></div>
|
||
|
|
</div>
|
||
|
|
<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Called by:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">routine()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
|
|
<p>Calls:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_work_empty()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_save_to_disk()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
|
||
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</dd></dl>
|
||
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||
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<dl class="function">
|
||
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<dt id="c.save_erf_two_e_ints_ao_into_ints_ao:">
|
||
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<code class="descname">save_erf_two_e_ints_ao_into_ints_ao:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.save_erf_two_e_ints_ao_into_ints_ao:" title="Permalink to this definition">¶</a></dt>
|
||
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">ao_two_e_erf_ints/routines_save_integrals_erf.irp.f</span></code></p>
|
||
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">save_erf_two_e_ints_ao_into_ints_ao</span>
|
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|
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</pre></div>
|
||
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</div>
|
||
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<p>Needs:</p>
|
||
|
|
<table class="hlist"><tr><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_integrals_erf_map" title="ao_integrals_erf_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_integrals_erf_map</span></code></a></li>
|
||
|
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</ul>
|
||
|
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</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
|
||
|
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</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><a class="reference internal" href="#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
||
|
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</ul>
|
||
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</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_ao_two_e_ints_io_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">ezfio_set_work_empty()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td><td><ul class="simple">
|
||
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_save_to_disk()</span></code></li>
|
||
|
|
</ul>
|
||
|
|
</td></tr></table>
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