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<div class="section" id="utils">
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<span id="module-utils"></span><h1>utils<a class="headerlink" href="#utils" title="Permalink to this headline">¶</a></h1>
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<p>Contains general purpose utilities (sorting, maps, etc).</p>
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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.binom">
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<code class="descname">binom</code><a class="headerlink" href="#c.binom" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">binom</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</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">binom_transp</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>Binomial coefficients</p>
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<p>Needed by:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><a class="reference internal" href="#c.binom_int" title="binom_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.binom_int">
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<code class="descname">binom_int</code><a class="headerlink" href="#c.binom_int" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">integer</span><span class="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">binom_int</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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<span class="n">integer</span><span class="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">binom_int_transp</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>Binomial coefficients, as integers*8</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.binom" title="binom"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.binom_int_transp">
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<code class="descname">binom_int_transp</code><a class="headerlink" href="#c.binom_int_transp" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">integer</span><span class="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">binom_int</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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<span class="n">integer</span><span class="o">*</span><span class="mi">8</span><span class="p">,</span> <span class="n">allocatable</span> <span class="p">::</span> <span class="n">binom_int_transp</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>Binomial coefficients, as integers*8</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.binom" title="binom"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="var">
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<dt id="c.binom_transp">
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<code class="descname">binom_transp</code><a class="headerlink" href="#c.binom_transp" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">binom</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</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">binom_transp</span> <span class="p">(</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">,</span><span class="mi">0</span><span class="p">:</span><span class="mi">40</span><span class="p">)</span>
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</pre></div>
|
|
</div>
|
|
<p>Binomial coefficients</p>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.binom_int" title="binom_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom_int</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.degree_max_integration_lebedev">
|
|
<code class="descname">degree_max_integration_lebedev</code><a class="headerlink" href="#c.degree_max_integration_lebedev" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/angular_integration.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">degree_max_integration_lebedev</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>integrate correctly a polynom of order “degree_max_integration_lebedev”
|
|
needed for the angular integration according to LEBEDEV formulae</p>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.n_points_integration_angular_lebedev" title="n_points_integration_angular_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.theta_angular_integration_lebedev" title="theta_angular_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">theta_angular_integration_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dtranspose:">
|
|
<code class="descname">dtranspose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dtranspose:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/transpose.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">dtranspose</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">B</span><span class="p">,</span><span class="n">LDB</span><span class="p">,</span><span class="n">d1</span><span class="p">,</span><span class="n">d2</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transpose input matrix A into output matrix B</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">dtranspose()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_zmq()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp()</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">dtranspose()</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.fact_inv">
|
|
<code class="descname">fact_inv</code><a class="headerlink" href="#c.fact_inv" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">fact_inv</span> <span class="p">(</span><span class="mi">128</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>1/n!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i2radix_sort:">
|
|
<code class="descname">i2radix_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i2radix_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_644</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">i2radix_sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">iradix</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.</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">get_mo_two_e_integrals_erf_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_ij()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_ij()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i2radix_sort()</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">i2radix_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i2sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i8radix_sort:">
|
|
<code class="descname">i8radix_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i8radix_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_644</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">i8radix_sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">iradix</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.</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">get_mo_two_e_integrals_erf_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_ij()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_ij()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i8radix_sort()</span></code></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</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">i8radix_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i8sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i8radix_sort_big:">
|
|
<code class="descname">i8radix_sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i8radix_sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_644</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">i8radix_sort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">iradix</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.</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">i8radix_sort_big()</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">i8radix_sort_big()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">insertion_i8sort_big()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.inv_int">
|
|
<code class="descname">inv_int</code><a class="headerlink" href="#c.inv_int" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">inv_int</span> <span class="p">(</span><span class="mi">128</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>1/i</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.iradix_sort:">
|
|
<code class="descname">iradix_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.iradix_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_644</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">iradix_sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">iradix</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.</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">get_mo_two_e_integrals_erf_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_erf_ij()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_i1j1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_mo_two_e_integrals_ij()</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>
|
|
</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">insertion_isort()</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>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.iradix_sort_big:">
|
|
<code class="descname">iradix_sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.iradix_sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_644</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">iradix_sort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">iradix</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.</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">iradix_sort_big()</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">insertion_isort_big()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">iradix_sort_big()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.n_points_integration_angular_lebedev">
|
|
<code class="descname">n_points_integration_angular_lebedev</code><a class="headerlink" href="#c.n_points_integration_angular_lebedev" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/angular_integration.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">n_points_integration_angular_lebedev</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of points needed for the angular integral</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.degree_max_integration_lebedev" title="degree_max_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_integration_lebedev</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.theta_angular_integration_lebedev" title="theta_angular_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">theta_angular_integration_lebedev</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.nproc">
|
|
<code class="descname">nproc</code><a class="headerlink" href="#c.nproc" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">nproc</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Number of current OpenMP threads</p>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.h_apply_buffer_allocated" title="h_apply_buffer_allocated"><code class="xref c c-data docutils literal notranslate"><span class="pre">h_apply_buffer_allocated</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.n_det" title="n_det"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_det</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="davidson.html#c.nthreads_davidson" title="nthreads_davidson"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_davidson</span></code></a></li>
|
|
<li><a class="reference internal" href="cipsi.html#c.nthreads_pt2" title="nthreads_pt2"><code class="xref c c-data docutils literal notranslate"><span class="pre">nthreads_pt2</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.overlap_gaussian_xyz:">
|
|
<code class="descname">overlap_gaussian_xyz:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_gaussian_xyz:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/one_e_integration.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="n">subroutine</span> <span class="n">overlap_gaussian_xyz</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="o">&</span>
|
|
<span class="n">power_B</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">overlap_y</span><span class="p">,</span><span class="n">overlap_z</span><span class="p">,</span><span class="n">overlap</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<div class="math notranslate nohighlight">
|
|
\[\begin{split}S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
|
S = S_x S_y S_z\end{split}\]</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalization_libint_factor" title="ao_coef_normalization_libint_factor"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalization_libint_factor</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized" title="ao_coef_normalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_deriv2_x" title="ao_deriv2_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv2_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_deriv_1_x" title="ao_deriv_1_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_deriv_1_x</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_dipole_x" title="ao_dipole_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_dipole_x</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_overlap" title="ao_overlap"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_overlap</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_spread_x" title="ao_spread_x"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_spread_x</span></code></a></li>
|
|
</ul>
|
|
</td></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">gaussian_product_x()</span></code></li>
|
|
</ul>
|
|
</td><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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.phi_angular_integration_lebedev">
|
|
<code class="descname">phi_angular_integration_lebedev</code><a class="headerlink" href="#c.phi_angular_integration_lebedev" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/angular_integration.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">theta_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">phi_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">weights_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
|
|
Note that theta and phi are in DEGREES !!</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.degree_max_integration_lebedev" title="degree_max_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_integration_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.n_points_integration_angular_lebedev" title="n_points_integration_angular_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.qp_max_mem">
|
|
<code class="descname">qp_max_mem</code><a class="headerlink" href="#c.qp_max_mem" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">qp_max_mem</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Maximum memory in Gb</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><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><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="cipsi.html#c.pt2_j" title="pt2_j"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_j</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rec__quicksort:">
|
|
<code class="descname">rec__quicksort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rec__quicksort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">rec__quicksort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">,</span> <span class="n">first</span><span class="p">,</span> <span class="n">last</span><span class="p">,</span> <span class="n">level</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rec__quicksort()</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">rec__quicksort()</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.rec_d_quicksort:">
|
|
<code class="descname">rec_d_quicksort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rec_d_quicksort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">rec_d_quicksort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">,</span> <span class="n">first</span><span class="p">,</span> <span class="n">last</span><span class="p">,</span> <span class="n">level</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_dsort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rec_d_quicksort()</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">rec_d_quicksort()</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.rec_i2_quicksort:">
|
|
<code class="descname">rec_i2_quicksort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rec_i2_quicksort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">rec_i2_quicksort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">,</span> <span class="n">first</span><span class="p">,</span> <span class="n">last</span><span class="p">,</span> <span class="n">level</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_i2sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rec_i2_quicksort()</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">rec_i2_quicksort()</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.rec_i8_quicksort:">
|
|
<code class="descname">rec_i8_quicksort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rec_i8_quicksort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">rec_i8_quicksort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">,</span> <span class="n">first</span><span class="p">,</span> <span class="n">last</span><span class="p">,</span> <span class="n">level</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_i8sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rec_i8_quicksort()</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">rec_i8_quicksort()</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.rec_i_quicksort:">
|
|
<code class="descname">rec_i_quicksort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rec_i_quicksort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">rec_i_quicksort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">,</span> <span class="n">first</span><span class="p">,</span> <span class="n">last</span><span class="p">,</span> <span class="n">level</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_isort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">rec_i_quicksort()</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">rec_i_quicksort()</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.theta_angular_integration_lebedev">
|
|
<code class="descname">theta_angular_integration_lebedev</code><a class="headerlink" href="#c.theta_angular_integration_lebedev" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/angular_integration.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">theta_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">phi_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">weights_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
|
|
Note that theta and phi are in DEGREES !!</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.degree_max_integration_lebedev" title="degree_max_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_integration_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.n_points_integration_angular_lebedev" title="n_points_integration_angular_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.transpose:">
|
|
<code class="descname">transpose:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.transpose:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/transpose.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">recursive</span> <span class="n">subroutine</span> <span class="n">transpose</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">B</span><span class="p">,</span><span class="n">LDB</span><span class="p">,</span><span class="n">d1</span><span class="p">,</span><span class="n">d2</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transpose input matrix A into output matrix B</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">transpose()</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">transpose()</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.weights_angular_integration_lebedev">
|
|
<code class="descname">weights_angular_integration_lebedev</code><a class="headerlink" href="#c.weights_angular_integration_lebedev" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/angular_integration.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">theta_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">phi_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</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">weights_angular_integration_lebedev</span> <span class="p">(</span><span class="n">n_points_integration_angular_lebedev</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
|
|
Note that theta and phi are in DEGREES !!</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.degree_max_integration_lebedev" title="degree_max_integration_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">degree_max_integration_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.n_points_integration_angular_lebedev" title="n_points_integration_angular_lebedev"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_integration_angular_lebedev</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="subroutines-functions">
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="function">
|
|
<dt id="c.a_coef:">
|
|
<code class="descname">a_coef:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.a_coef:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">a_coef</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.add_poly:">
|
|
<code class="descname">add_poly:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_poly:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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_poly</span><span class="p">(</span><span class="n">b</span><span class="p">,</span><span class="n">nb</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">nc</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">nd</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Add two polynomials
|
|
D(t) =! D(t) +( B(t)+C(t))</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.add_poly_multiply:">
|
|
<code class="descname">add_poly_multiply:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.add_poly_multiply:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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_poly_multiply</span><span class="p">(</span><span class="n">b</span><span class="p">,</span><span class="n">nb</span><span class="p">,</span><span class="n">cst</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">nd</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Add a polynomial multiplied by a constant
|
|
D(t) =! D(t) +( cst * B(t))</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">general_primitive_integral()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">general_primitive_integral_erf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.apply_rotation:">
|
|
<code class="descname">apply_rotation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.apply_rotation:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">apply_rotation</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">R</span><span class="p">,</span><span class="n">LDR</span><span class="p">,</span><span class="n">B</span><span class="p">,</span><span class="n">LDB</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Apply the rotation found by find_rotation</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">dgemm()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.approx_dble:">
|
|
<code class="descname">approx_dble:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.approx_dble:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">approx_dble</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.b_coef:">
|
|
<code class="descname">b_coef:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.b_coef:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">b_coef</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">u</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.binom_func:">
|
|
<code class="descname">binom_func:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.binom_func:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">binom_func</span><span class="p">(</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.check_mem:">
|
|
<code class="descname">check_mem:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.check_mem:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">check_mem</span><span class="p">(</span><span class="n">rss_in</span><span class="p">,</span><span class="n">routine</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Checks if n gigabytes can be allocated. If not, exit the run.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.qp_max_mem" title="qp_max_mem"><code class="xref c c-data docutils literal notranslate"><span class="pre">qp_max_mem</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">create_selection_buffer()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_selection_buffer_s2()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">merge_selection_buffers()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_collector()</span></code></li>
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_j" title="pt2_j"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_j</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="cipsi.html#c.pt2_w" title="pt2_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">pt2_w</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_duplicates_in_selection_buffer()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_cipsi()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_pt2_slave()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_stochastic_cipsi()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">select_singles_and_doubles()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">selection_collector()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_selection_buffer()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">testteethbuilding()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_pt2()</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">resident_memory()</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.dble_fact:">
|
|
<code class="descname">dble_fact:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dble_fact:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">dble_fact</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dble_fact_even:">
|
|
<code class="descname">dble_fact_even:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dble_fact_even:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">dble_fact_even</span><span class="p">(</span><span class="n">n</span><span class="p">)</span> <span class="n">result</span><span class="p">(</span><span class="n">fact2</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>n!!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dble_fact_odd:">
|
|
<code class="descname">dble_fact_odd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dble_fact_odd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">dble_fact_odd</span><span class="p">(</span><span class="n">n</span><span class="p">)</span> <span class="n">result</span><span class="p">(</span><span class="n">fact2</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>n!!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dble_logfact:">
|
|
<code class="descname">dble_logfact:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dble_logfact:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">dble_logfact</span><span class="p">(</span><span class="n">n</span><span class="p">)</span> <span class="n">result</span><span class="p">(</span><span class="n">logfact2</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>n!!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ddfact2:">
|
|
<code class="descname">ddfact2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ddfact2:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">ddfact2</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dset_order:">
|
|
<code class="descname">dset_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dset_order:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_347</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">dset_order</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_openmp()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_nstates_zmq()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">h_s2_u_0_two_e_nstates_openmp()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dset_order_big:">
|
|
<code class="descname">dset_order_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dset_order_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">dset_order_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dsort:">
|
|
<code class="descname">dsort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dsort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_293</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">dsort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize).
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered" title="ao_coef_normalized_ordered"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">make_selection_buffer_s2()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_sorted" title="psi_det_sorted"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_sorted</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">reorder_core_orb()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_selection_buffer()</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">insertion_dsort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_dsort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.erf0:">
|
|
<code class="descname">erf0:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.erf0:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">erf0</span><span class="p">(</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.extrapolate_data:">
|
|
<code class="descname">extrapolate_data:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.extrapolate_data:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/extrapolation.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">extrapolate_data</span><span class="p">(</span><span class="n">N_data</span><span class="p">,</span> <span class="n">data</span><span class="p">,</span> <span class="n">pt2</span><span class="p">,</span> <span class="n">output</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Extrapolate the data to the FCI limit</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="iterations.html#c.extrapolated_energy" title="extrapolated_energy"><code class="xref c c-data docutils literal notranslate"><span class="pre">extrapolated_energy</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">get_pseudo_inverse()</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.f_integral:">
|
|
<code class="descname">f_integral:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.f_integral:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">F_integral</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">p</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>function that calculates the following integral
|
|
int_{-infty}^{+infty} x^n exp(-p x^2) dx</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.fact:">
|
|
<code class="descname">fact:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.fact:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">fact</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>n!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.find_rotation:">
|
|
<code class="descname">find_rotation:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.find_rotation:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">find_rotation</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">B</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">C</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Find A.C = B</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">dgemm()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">get_pseudo_inverse()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gammln:">
|
|
<code class="descname">gammln:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gammln:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">gammln</span><span class="p">(</span><span class="n">xx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gammp:">
|
|
<code class="descname">gammp:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gammp:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">gammp</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gcf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gser()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gaussian_product:">
|
|
<code class="descname">gaussian_product:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gaussian_product:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">gaussian_product</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">xa</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">xb</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">xp</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Gaussian product in 1D.
|
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_double()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gaussian_product_x:">
|
|
<code class="descname">gaussian_product_x:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gaussian_product_x:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">gaussian_product_x</span><span class="p">(</span><span class="n">a</span><span class="p">,</span><span class="n">xa</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">xb</span><span class="p">,</span><span class="n">k</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">xp</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Gaussian product in 1D.
|
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}</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">overlap_gaussian_xyz()</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.gcf:">
|
|
<code class="descname">gcf:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gcf:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">gcf</span><span class="p">(</span><span class="n">gammcf</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">gln</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gammp()</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_inverse:">
|
|
<code class="descname">get_inverse:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_inverse:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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_inverse</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">C</span><span class="p">,</span><span class="n">LDC</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the inverse of the square matrix A</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_ortho_canonical_coef_inv" title="ao_ortho_canonical_coef_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef_inv</span></code></a></li>
|
|
</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">dgetrf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dgetri()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.get_pseudo_inverse:">
|
|
<code class="descname">get_pseudo_inverse:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.get_pseudo_inverse:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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_pseudo_inverse</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">,</span><span class="n">C</span><span class="p">,</span><span class="n">LDC</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Find C = A^-1</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_cart_to_sphe_inv" title="ao_cart_to_sphe_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_cart_to_sphe_inv</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">extrapolate_data()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">find_rotation()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.s_inv" title="s_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_inv</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">dgesvd()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_explicit_poly_and_gaussian:">
|
|
<code class="descname">give_explicit_poly_and_gaussian:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_explicit_poly_and_gaussian:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">give_explicit_poly_and_gaussian</span><span class="p">(</span><span class="n">P_new</span><span class="p">,</span><span class="n">P_center</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">fact_k</span><span class="p">,</span><span class="n">iorder</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">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<dl class="docutils">
|
|
<dt>Transforms the product of</dt>
|
|
<dd>(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)</dd>
|
|
<dt>into</dt>
|
|
<dd><dl class="first last docutils">
|
|
<dt>fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )</dt>
|
|
<dd><ul class="first last simple">
|
|
<li>[ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )</li>
|
|
<li>[ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )</li>
|
|
</ul>
|
|
</dd>
|
|
</dl>
|
|
</dd>
|
|
</dl>
|
|
<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_integral()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral_erf()</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_integral_schwartz_accel()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ao_two_e_integral_schwartz_accel_erf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_double()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_gaussian_xyz()</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">gaussian_product()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">recentered_poly2()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_explicit_poly_and_gaussian_double:">
|
|
<code class="descname">give_explicit_poly_and_gaussian_double:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_explicit_poly_and_gaussian_double:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">give_explicit_poly_and_gaussian_double</span><span class="p">(</span><span class="n">P_new</span><span class="p">,</span><span class="n">P_center</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">fact_k</span><span class="p">,</span><span class="n">iorder</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">gama</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">Nucl_center</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<dl class="docutils">
|
|
<dt>Transforms the product of</dt>
|
|
<dd>(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
|
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama</dd>
|
|
<dt>into</dt>
|
|
<dd><dl class="first last docutils">
|
|
<dt>fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )</dt>
|
|
<dd><ul class="first last simple">
|
|
<li>[ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )</li>
|
|
<li>[ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )</li>
|
|
</ul>
|
|
</dd>
|
|
</dl>
|
|
</dd>
|
|
</dl>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gaussian_product()</span></code></li>
|
|
</ul>
|
|
</td><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></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.give_explicit_poly_and_gaussian_x:">
|
|
<code class="descname">give_explicit_poly_and_gaussian_x:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.give_explicit_poly_and_gaussian_x:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">give_explicit_poly_and_gaussian_x</span><span class="p">(</span><span class="n">P_new</span><span class="p">,</span><span class="n">P_center</span><span class="p">,</span><span class="n">p</span><span class="p">,</span><span class="n">fact_k</span><span class="p">,</span><span class="n">iorder</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">a</span><span class="p">,</span><span class="n">b</span><span class="p">,</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<dl class="docutils">
|
|
<dt>Transform the product of</dt>
|
|
<dd>(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)</dd>
|
|
<dt>into</dt>
|
|
<dd>fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)</dd>
|
|
</dl>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">overlap_gaussian_x()</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">multiply_poly()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">recentered_poly2()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.gser:">
|
|
<code class="descname">gser:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.gser:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">gser</span><span class="p">(</span><span class="n">gamser</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">x</span><span class="p">,</span><span class="n">gln</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">gammp()</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.heap_dsort:">
|
|
<code class="descname">heap_dsort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_dsort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_dsort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_dsort_big:">
|
|
<code class="descname">heap_dsort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_dsort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_dsort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_i2sort:">
|
|
<code class="descname">heap_i2sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_i2sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_i2sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_i2sort_big:">
|
|
<code class="descname">heap_i2sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_i2sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_i2sort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_i8sort:">
|
|
<code class="descname">heap_i8sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_i8sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_i8sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_i8sort_big:">
|
|
<code class="descname">heap_i8sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_i8sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_i8sort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_isort:">
|
|
<code class="descname">heap_isort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_isort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_isort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_isort_big:">
|
|
<code class="descname">heap_isort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_isort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_isort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_sort:">
|
|
<code class="descname">heap_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.heap_sort_big:">
|
|
<code class="descname">heap_sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.heap_sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">heap_sort_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.hermite:">
|
|
<code class="descname">hermite:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.hermite:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">hermite</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">x</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Hermite polynomial</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i2set_order:">
|
|
<code class="descname">i2set_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i2set_order:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_347</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i2set_order</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i2set_order_big:">
|
|
<code class="descname">i2set_order_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i2set_order_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i2set_order_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i2sort:">
|
|
<code class="descname">i2sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i2sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_315</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i2sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize).
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">quick_i2sort()</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.i8set_order:">
|
|
<code class="descname">i8set_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i8set_order:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_347</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i8set_order</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i8set_order_big:">
|
|
<code class="descname">i8set_order_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i8set_order_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i8set_order_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.i8sort:">
|
|
<code class="descname">i8sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.i8sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_315</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">i8sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize).
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">make_selection_buffer_s2()</span></code></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_alpha_unique" title="psi_det_alpha_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_alpha_unique</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_det_beta_unique" title="psi_det_beta_unique"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_det_beta_unique</span></code></a></li>
|
|
<li><a class="reference internal" href="determinants.html#c.psi_occ_pattern" title="psi_occ_pattern"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_occ_pattern</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">remove_duplicates_in_selection_buffer()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">sort_dets_by_det_search_key()</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">quick_i8sort()</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.insertion_dsort:">
|
|
<code class="descname">insertion_dsort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_dsort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_dsort</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">dsort()</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.insertion_dsort_big:">
|
|
<code class="descname">insertion_dsort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_dsort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_dsort_big</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.insertion_i2sort:">
|
|
<code class="descname">insertion_i2sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_i2sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_i2sort</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">i2radix_sort()</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.insertion_i2sort_big:">
|
|
<code class="descname">insertion_i2sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_i2sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_i2sort_big</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.insertion_i8sort:">
|
|
<code class="descname">insertion_i8sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_i8sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_i8sort</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">i8radix_sort()</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.insertion_i8sort_big:">
|
|
<code class="descname">insertion_i8sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_i8sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_i8sort_big</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</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">i8radix_sort_big()</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.insertion_isort:">
|
|
<code class="descname">insertion_isort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_isort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_isort</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">iradix_sort()</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.insertion_isort_big:">
|
|
<code class="descname">insertion_isort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_isort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_isort_big</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</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">iradix_sort_big()</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.insertion_sort:">
|
|
<code class="descname">insertion_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_sort</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">sort()</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.insertion_sort_big:">
|
|
<code class="descname">insertion_sort_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.insertion_sort_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">insertion_sort_big</span> <span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.iset_order:">
|
|
<code class="descname">iset_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.iset_order:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_347</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">iset_order</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_transp_values" title="psi_bilinear_matrix_transp_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_transp_values</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_bilinear_matrix_values" title="psi_bilinear_matrix_values"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_bilinear_matrix_values</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.iset_order_big:">
|
|
<code class="descname">iset_order_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.iset_order_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">iset_order_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.isort:">
|
|
<code class="descname">isort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.isort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_315</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">isort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize).
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">select_singles_and_doubles()</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">quick_isort()</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.lapack_diag:">
|
|
<code class="descname">lapack_diag:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.lapack_diag:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">lapack_diag</span><span class="p">(</span><span class="n">eigvalues</span><span class="p">,</span><span class="n">eigvectors</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">nmax</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Diagonalize matrix H</p>
|
|
<p>H is untouched between input and ouptut</p>
|
|
<p>eigevalues(i) = ith lowest eigenvalue of the H matrix</p>
|
|
<p>eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<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><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_eigvectors_of_mo_matrix()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.psi_coef_cas_diagonalized" title="psi_coef_cas_diagonalized"><code class="xref c c-data docutils literal notranslate"><span class="pre">psi_coef_cas_diagonalized</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">dsyev()</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.lapack_diagd:">
|
|
<code class="descname">lapack_diagd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.lapack_diagd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">lapack_diagd</span><span class="p">(</span><span class="n">eigvalues</span><span class="p">,</span><span class="n">eigvectors</span><span class="p">,</span><span class="n">H</span><span class="p">,</span><span class="n">nmax</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Diagonalize matrix H</p>
|
|
<p>H is untouched between input and ouptut</p>
|
|
<p>eigevalues(i) = ith lowest eigenvalue of the H matrix</p>
|
|
<p>eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.inertia_tensor_eigenvectors" title="inertia_tensor_eigenvectors"><code class="xref c c-data docutils literal notranslate"><span class="pre">inertia_tensor_eigenvectors</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">dsyevd()</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.logfact:">
|
|
<code class="descname">logfact:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.logfact:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">logfact</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>n!</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.lowercase:">
|
|
<code class="descname">lowercase:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.lowercase:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">lowercase</span><span class="p">(</span><span class="n">txt</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Transform to lower case</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">end_parallel_job()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">new_parallel_job()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.map_load_from_disk:">
|
|
<code class="descname">map_load_from_disk:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.map_load_from_disk:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/map_functions.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">map_load_from_disk</span><span class="p">(</span><span class="n">filename</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
</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><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#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>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">c_f_pointer()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mmap()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.map_save_to_disk:">
|
|
<code class="descname">map_save_to_disk:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.map_save_to_disk:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/map_functions.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">map_save_to_disk</span><span class="p">(</span><span class="n">filename</span><span class="p">,</span><span class="nb">map</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="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><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_two_e_ints.html#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><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_ao()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_mo()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_ints_ao_into_ints_ao()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_ints_mo_into_ints_mo()</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">c_f_pointer()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">map_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mmap()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">msync()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.memory_of_double:">
|
|
<code class="descname">memory_of_double:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.memory_of_double:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">memory_of_double</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the memory required for n double precision elements in gigabytes.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.memory_of_int:">
|
|
<code class="descname">memory_of_int:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.memory_of_int:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">memory_of_int</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Computes the memory required for n double precision elements in gigabytes.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.multiply_poly:">
|
|
<code class="descname">multiply_poly:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.multiply_poly:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">multiply_poly</span><span class="p">(</span><span class="n">b</span><span class="p">,</span><span class="n">nb</span><span class="p">,</span><span class="n">c</span><span class="p">,</span><span class="n">nc</span><span class="p">,</span><span class="n">d</span><span class="p">,</span><span class="n">nd</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Multiply two polynomials
|
|
D(t) =! D(t) +( B(t)*C(t))</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">general_primitive_integral()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">general_primitive_integral_erf()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_x()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_polynomial_mult_center_one_e_erf_opt()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_a1()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_a2()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_one_e()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x1_pol_mult_recurs()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x2_pol_mult()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">i_x2_pol_mult_one_e()</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.normalize:">
|
|
<code class="descname">normalize:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.normalize:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">normalize</span><span class="p">(</span><span class="n">u</span><span class="p">,</span><span class="n">sze</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Normalizes vector u</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">copy_h_apply_buffer_to_wf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_wavefunction_general()</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">dscal()</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.ortho_canonical:">
|
|
<code class="descname">ortho_canonical:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ortho_canonical:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">ortho_canonical</span><span class="p">(</span><span class="n">overlap</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">N</span><span class="p">,</span><span class="n">C</span><span class="p">,</span><span class="n">LDC</span><span class="p">,</span><span class="n">m</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.</p>
|
|
<p>overlap : overlap matrix</p>
|
|
<p>LDA : leftmost dimension of overlap array</p>
|
|
<p>N : Overlap matrix is NxN (array is (LDA,N) )</p>
|
|
<dl class="docutils">
|
|
<dt>C <span class="classifier-delimiter">:</span> <span class="classifier">Coefficients of the vectors to orthogonalize. On exit,</span></dt>
|
|
<dd>orthogonal vectors</dd>
|
|
</dl>
|
|
<p>LDC : leftmost dimension of C</p>
|
|
<p>m : Coefficients matrix is MxN, ( array is (LDC,N) )</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_ortho_canonical_coef" title="ao_ortho_canonical_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_canonical_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dgemm()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">svd()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ortho_lowdin:">
|
|
<code class="descname">ortho_lowdin:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ortho_lowdin:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">ortho_lowdin</span><span class="p">(</span><span class="n">overlap</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">N</span><span class="p">,</span><span class="n">C</span><span class="p">,</span><span class="n">LDC</span><span class="p">,</span><span class="n">m</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Compute C_new=C_old.S^-1/2 orthogonalization.</p>
|
|
<p>overlap : overlap matrix</p>
|
|
<p>LDA : leftmost dimension of overlap array</p>
|
|
<p>N : Overlap matrix is NxN (array is (LDA,N) )</p>
|
|
<dl class="docutils">
|
|
<dt>C <span class="classifier-delimiter">:</span> <span class="classifier">Coefficients of the vectors to orthogonalize. On exit,</span></dt>
|
|
<dd>orthogonal vectors</dd>
|
|
</dl>
|
|
<p>LDC : leftmost dimension of C</p>
|
|
<p>M : Coefficients matrix is MxN, ( array is (LDC,N) )</p>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_guess.html#c.ao_ortho_lowdin_coef" title="ao_ortho_lowdin_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_ortho_lowdin_coef</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">orthonormalize_mos()</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">dgemm()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">svd()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ortho_qr:">
|
|
<code class="descname">ortho_qr:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ortho_qr:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">ortho_qr</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Orthogonalization using Q.R factorization</p>
|
|
<p>A : matrix to orthogonalize</p>
|
|
<p>LDA : leftmost dimension of A</p>
|
|
<p>n : Number of rows of A</p>
|
|
<p>m : Number of columns of A</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">davidson_diag_hjj_sjj()</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">dgeqrf()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dorgqr()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.ortho_qr_unblocked:">
|
|
<code class="descname">ortho_qr_unblocked:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.ortho_qr_unblocked:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">ortho_qr_unblocked</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Orthogonalization using Q.R factorization</p>
|
|
<p>A : matrix to orthogonalize</p>
|
|
<p>LDA : leftmost dimension of A</p>
|
|
<p>n : Number of rows of A</p>
|
|
<p>m : Number of columns of A</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">dgeqr2()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dorg2r()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.overlap_gaussian_x:">
|
|
<code class="descname">overlap_gaussian_x:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_gaussian_x:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/one_e_integration.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">overlap_gaussian_x</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">dim</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<div class="math notranslate nohighlight">
|
|
\[\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx\]</div>
|
|
<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_x()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.overlap_x_abs:">
|
|
<code class="descname">overlap_x_abs:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.overlap_x_abs:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/one_e_integration.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">overlap_x_abs</span><span class="p">(</span><span class="n">A_center</span><span class="p">,</span><span class="n">B_center</span><span class="p">,</span><span class="n">alpha</span><span class="p">,</span><span class="n">beta</span><span class="p">,</span><span class="n">power_A</span><span class="p">,</span><span class="n">power_B</span><span class="p">,</span><span class="n">overlap_x</span><span class="p">,</span><span class="n">lower_exp_val</span><span class="p">,</span><span class="n">dx</span><span class="p">,</span><span class="n">nx</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="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">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.print_memory_usage:">
|
|
<code class="descname">print_memory_usage:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.print_memory_usage:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">print_memory_usage</span><span class="p">()</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Prints the memory usage in the output</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">write_time()</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">resident_memory()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">total_memory()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.quick_dsort:">
|
|
<code class="descname">quick_dsort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.quick_dsort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">quick_dsort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</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">dsort()</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">rec_d_quicksort()</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.quick_i2sort:">
|
|
<code class="descname">quick_i2sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.quick_i2sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">quick_i2sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</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">i2sort()</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">rec_i2_quicksort()</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.quick_i8sort:">
|
|
<code class="descname">quick_i8sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.quick_i8sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">quick_i8sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</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">i8sort()</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">rec_i8_quicksort()</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.quick_isort:">
|
|
<code class="descname">quick_isort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.quick_isort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">quick_isort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</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">isort()</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">rec_i_quicksort()</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.quick_sort:">
|
|
<code class="descname">quick_sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.quick_sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">quick_sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span> <span class="n">iorder</span><span class="p">,</span> <span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#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">
|
|
</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">sort()</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">rec__quicksort()</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.recentered_poly2:">
|
|
<code class="descname">recentered_poly2:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.recentered_poly2:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">recentered_poly2</span><span class="p">(</span><span class="n">P_new</span><span class="p">,</span><span class="n">x_A</span><span class="p">,</span><span class="n">x_P</span><span class="p">,</span><span class="n">a</span><span class="p">,</span><span class="n">P_new2</span><span class="p">,</span><span class="n">x_B</span><span class="p">,</span><span class="n">x_Q</span><span class="p">,</span><span class="n">b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Recenter two polynomials</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.binom" title="binom"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom</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">give_explicit_poly_and_gaussian()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_explicit_poly_and_gaussian_x()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.resident_memory:">
|
|
<code class="descname">resident_memory:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.resident_memory:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">resident_memory</span><span class="p">(</span><span class="n">value</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the current used memory in gigabytes used by the current process.</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ezfio_files.html#c.file_lock" title="file_lock"><code class="xref c c-data docutils literal notranslate"><span class="pre">file_lock</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">check_mem()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_memory_usage()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">zmq_pt2()</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">omp_set_lock()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">omp_unset_lock()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rint:">
|
|
<code class="descname">rint:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rint:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">rint</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">rho</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<div class="math notranslate nohighlight">
|
|
\[\int_0^1 dx \exp(-p x^2) x^n\]</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rint1:">
|
|
<code class="descname">rint1:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rint1:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">rint1</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">rho</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Standard version of rint</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.inv_int" title="inv_int"><code class="xref c c-data docutils literal notranslate"><span class="pre">inv_int</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.fact_inv" title="fact_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">fact_inv</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rint_large_n:">
|
|
<code class="descname">rint_large_n:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rint_large_n:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">rint_large_n</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">rho</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Version of rint for large values of n</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rint_sum:">
|
|
<code class="descname">rint_sum:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rint_sum:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/integration.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">rint_sum</span><span class="p">(</span><span class="n">n_pt_out</span><span class="p">,</span><span class="n">rho</span><span class="p">,</span><span class="n">d1</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needed for the calculation of two-electron integrals.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rinteg:">
|
|
<code class="descname">rinteg:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rinteg:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">rinteg</span><span class="p">(</span><span class="n">n</span><span class="p">,</span><span class="n">u</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.rintgauss:">
|
|
<code class="descname">rintgauss:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.rintgauss:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">rintgauss</span><span class="p">(</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sabpartial:">
|
|
<code class="descname">sabpartial:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sabpartial:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/need.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">SABpartial</span><span class="p">(</span><span class="n">zA</span><span class="p">,</span><span class="n">zB</span><span class="p">,</span><span class="n">A</span><span class="p">,</span><span class="n">B</span><span class="p">,</span><span class="n">nA</span><span class="p">,</span><span class="n">nB</span><span class="p">,</span><span class="n">gamA</span><span class="p">,</span><span class="n">gamB</span><span class="p">,</span><span class="n">l</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.binom" title="binom"><code class="xref c c-data docutils literal notranslate"><span class="pre">binom</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.set_order:">
|
|
<code class="descname">set_order:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_order:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_347</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_order</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.set_order_big:">
|
|
<code class="descname">set_order_big:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.set_order_big:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_412</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">set_order_big</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sort:">
|
|
<code class="descname">sort:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sort:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_293</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sort</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">iorder</span><span class="p">,</span><span class="n">isize</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Sort array x(isize).
|
|
iorder in input should be (1,2,3,…,isize), and in output
|
|
contains the new order of the elements.</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">insertion_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">quick_sort()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sorted_dnumber:">
|
|
<code class="descname">sorted_dnumber:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sorted_dnumber:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sorted_dnumber</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of sorted elements</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sorted_i2number:">
|
|
<code class="descname">sorted_i2number:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sorted_i2number:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sorted_i2number</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of sorted elements</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sorted_i8number:">
|
|
<code class="descname">sorted_i8number:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sorted_i8number:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sorted_i8number</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of sorted elements</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sorted_inumber:">
|
|
<code class="descname">sorted_inumber:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sorted_inumber:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sorted_inumber</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of sorted elements</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.sorted_number:">
|
|
<code class="descname">sorted_number:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.sorted_number:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/sort.irp.f_template_261</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">sorted_number</span><span class="p">(</span><span class="n">x</span><span class="p">,</span><span class="n">isize</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the number of sorted elements</p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.svd:">
|
|
<code class="descname">svd:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.svd:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/linear_algebra.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">svd</span><span class="p">(</span><span class="n">A</span><span class="p">,</span><span class="n">LDA</span><span class="p">,</span><span class="n">U</span><span class="p">,</span><span class="n">LDU</span><span class="p">,</span><span class="n">D</span><span class="p">,</span><span class="n">Vt</span><span class="p">,</span><span class="n">LDVt</span><span class="p">,</span><span class="n">m</span><span class="p">,</span><span class="n">n</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Compute A = U.D.Vt</p>
|
|
<p>LDx : leftmost dimension of x</p>
|
|
<p>Dimsneion of A is m x n</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">mo_as_svd_vectors_of_mo_matrix()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">mo_as_svd_vectors_of_mo_matrix_eig()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_canonical()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ortho_lowdin()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.s_half" title="s_half"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.s_half_inv" title="s_half_inv"><code class="xref c c-data docutils literal notranslate"><span class="pre">s_half_inv</span></code></a></li>
|
|
</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">dgesvd()</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.total_memory:">
|
|
<code class="descname">total_memory:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.total_memory:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/memory.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">total_memory</span><span class="p">(</span><span class="n">value</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Returns the current used memory in gigabytes used by the current process.</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">print_memory_usage()</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.u_dot_u:">
|
|
<code class="descname">u_dot_u:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.u_dot_u:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">u_dot_u</span><span class="p">(</span><span class="n">u</span><span class="p">,</span><span class="n">sze</span><span class="p">)</span>
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</pre></div>
|
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</div>
|
|
<p>Compute <u|u></p>
|
|
</dd></dl>
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|
|
|
<dl class="function">
|
|
<dt id="c.u_dot_v:">
|
|
<code class="descname">u_dot_v:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.u_dot_v:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">u_dot_v</span><span class="p">(</span><span class="n">u</span><span class="p">,</span><span class="n">v</span><span class="p">,</span><span class="n">sze</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Compute <u|v></p>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.wall_time:">
|
|
<code class="descname">wall_time:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.wall_time:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">wall_time</span><span class="p">(</span><span class="n">t</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The equivalent of cpu_time, but for the wall time.</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>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_no_exit_34()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">add_integrals_to_map_three_indices()</span></code></li>
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_pseudo_integrals_local" title="ao_pseudo_integrals_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_local</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_one_e_ints.html#c.ao_pseudo_integrals_non_local" title="ao_pseudo_integrals_non_local"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_pseudo_integrals_non_local</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_erf_ints.html#c.ao_two_e_integrals_erf_in_map" title="ao_two_e_integrals_erf_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_erf_in_map</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_two_e_ints.html#c.ao_two_e_integrals_in_map" title="ao_two_e_integrals_in_map"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_two_e_integrals_in_map</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_converged()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">davidson_diag_hjj_sjj()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ezfio_files.html#c.output_wall_time_0" title="output_wall_time_0"><code class="xref c c-data docutils literal notranslate"><span class="pre">output_wall_time_0</span></code></a></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">pt2_collector()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_pt2_slave()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">run_slave_main()</span></code></li>
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_time()</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">system_clock()</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.write_git_log:">
|
|
<code class="descname">write_git_log:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_git_log:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">utils/util.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">write_git_log</span><span class="p">(</span><span class="n">iunit</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Write the last git commit in file iunit.</p>
|
|
</dd></dl>
|
|
|
|
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