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<div class="section" id="dft-utils-in-r">
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<span id="module-dft-utils-in-r"></span><h1>dft_utils_in_r<a class="headerlink" href="#dft-utils-in-r" title="Permalink to this headline">¶</a></h1>
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<p>This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.</p>
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<p>As these quantities might be used and re-used, the values at each point of the grid are stored (see <code class="docutils literal notranslate"><span class="pre">becke_numerical_grid</span></code> for more information on the grid).</p>
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<p>The main providers for this module are:</p>
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<ul class="simple">
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">aos_in_r_array</span></code>: values of the <abbr title="Atomic Orbital">AO</abbr> basis on the grid point.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">mos_in_r_array</span></code>: values of the <abbr title="Molecular Orbital">MO</abbr> basis on the grid point.</li>
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<li><code class="xref std std-option docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</span></code>: values of the density and its gradienst on the grid points.</li>
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</ul>
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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.aos_grad_in_r_array">
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<code class="descname">aos_grad_in_r_array</code><a class="headerlink" href="#c.aos_grad_in_r_array" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_grad_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp_xyz</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
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</pre></div>
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</div>
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<p>aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point</p>
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<p>aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point</p>
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<p>k = 1 : x, k= 2, y, k 3, z</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="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
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<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
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<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
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<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
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</ul>
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</td></tr></table>
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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="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
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<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="#c.mos_grad_in_r_array" title="mos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_grad_in_r_array</span></code></a></li>
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<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
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</td><td><ul class="simple">
|
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<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
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</ul>
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|
</td></tr></table>
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</dd></dl>
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|
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<dl class="var">
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<dt id="c.aos_grad_in_r_array_transp">
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<code class="descname">aos_grad_in_r_array_transp</code><a class="headerlink" href="#c.aos_grad_in_r_array_transp" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_grad_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp_xyz</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
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</pre></div>
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</div>
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<p>aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point</p>
|
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<p>aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point</p>
|
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<p>k = 1 : x, k= 2, y, k 3, z</p>
|
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<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
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</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
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<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
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|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
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<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
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<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mos_grad_in_r_array" title="mos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
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<dl class="var">
|
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<dt id="c.aos_grad_in_r_array_transp_xyz">
|
|
<code class="descname">aos_grad_in_r_array_transp_xyz</code><a class="headerlink" href="#c.aos_grad_in_r_array_transp_xyz" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_grad_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="mi">3</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">aos_grad_in_r_array_transp_xyz</span> <span class="p">(</span><span class="mi">3</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point</p>
|
|
<p>aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point</p>
|
|
<p>k = 1 : x, k= 2, y, k 3, z</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mos_grad_in_r_array" title="mos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_grad_in_r_array</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_in_r_array">
|
|
<code class="descname">aos_in_r_array</code><a class="headerlink" href="#c.aos_in_r_array" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_in_r_array(i,j) = value of the ith ao on the jth grid point</p>
|
|
<p>aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_in_r_array_transp">
|
|
<code class="descname">aos_in_r_array_transp</code><a class="headerlink" href="#c.aos_in_r_array_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">aos_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_in_r_array(i,j) = value of the ith ao on the jth grid point</p>
|
|
<p>aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_c_alpha_ao_lda" title="potential_sr_c_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_c_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_lda" title="potential_sr_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_sr_x_alpha_ao_pbe" title="potential_sr_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_sr_x_alpha_ao_pbe</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_lda" title="potential_x_alpha_ao_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_lda</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.potential_x_alpha_ao_pbe" title="potential_x_alpha_ao_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">potential_x_alpha_ao_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.aos_lapl_in_r_array">
|
|
<code class="descname">aos_lapl_in_r_array</code><a class="headerlink" href="#c.aos_lapl_in_r_array" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_lapl_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_lapl_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point</p>
|
|
<p>aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point</p>
|
|
<p>k = 1 : x, k= 2, y, k 3, z</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mos_lapl_in_r_array" title="mos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_lapl_in_r_array</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.aos_lapl_in_r_array_transp">
|
|
<code class="descname">aos_lapl_in_r_array_transp</code><a class="headerlink" href="#c.aos_lapl_in_r_array_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/ao_in_r.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">aos_lapl_in_r_array</span> <span class="p">(</span><span class="n">ao_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</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">aos_lapl_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">ao_num</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point</p>
|
|
<p>aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point</p>
|
|
<p>k = 1 : x, k= 2, y, k 3, z</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_coef_normalized_ordered_transp_per_nucl" title="ao_coef_normalized_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef_normalized_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_expo_ordered_transp_per_nucl" title="ao_expo_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo_ordered_transp_per_nucl</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_power_ordered_transp_per_nucl" title="ao_power_ordered_transp_per_nucl"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_power_ordered_transp_per_nucl</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_aos_transposed" title="nucl_aos_transposed"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_aos_transposed</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_n_aos" title="nucl_n_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_n_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.mos_lapl_in_r_array" title="mos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">mos_lapl_in_r_array</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.mos_grad_in_r_array">
|
|
<code class="descname">mos_grad_in_r_array</code><a class="headerlink" href="#c.mos_grad_in_r_array" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/mo_in_r.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">mos_grad_in_r_array</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point</p>
|
|
<p>mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point</p>
|
|
<p>k = 1 : x, k= 2, y, k 3, z</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.aos_grad_in_r_array" title="aos_grad_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_grad_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mos_in_r_array">
|
|
<code class="descname">mos_in_r_array</code><a class="headerlink" href="#c.mos_in_r_array" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/mo_in_r.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">mos_in_r_array</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">mos_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mos_in_r_array(i,j) = value of the ith mo on the jth grid point</p>
|
|
<p>mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mos_in_r_array_transp">
|
|
<code class="descname">mos_in_r_array_transp</code><a class="headerlink" href="#c.mos_in_r_array_transp" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/mo_in_r.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">mos_in_r_array</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">n_points_final_grid</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">mos_in_r_array_transp</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">mo_num</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mos_in_r_array(i,j) = value of the ith mo on the jth grid point</p>
|
|
<p>mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.mos_lapl_in_r_array">
|
|
<code class="descname">mos_lapl_in_r_array</code><a class="headerlink" href="#c.mos_lapl_in_r_array" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/mo_in_r.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">mos_lapl_in_r_array</span> <span class="p">(</span><span class="n">mo_num</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="mi">3</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point</p>
|
|
<p>mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point</p>
|
|
<p>k = 1 : x, k= 2, y, k 3, z</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="#c.aos_lapl_in_r_array" title="aos_lapl_in_r_array"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_lapl_in_r_array</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef_transp" title="mo_coef_transp"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef_transp</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_alpha_at_r">
|
|
<code class="descname">one_e_dm_alpha_at_r</code><a class="headerlink" href="#c.one_e_dm_alpha_at_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
|
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_alpha_in_r">
|
|
<code class="descname">one_e_dm_alpha_in_r</code><a class="headerlink" href="#c.one_e_dm_alpha_in_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_alpha_in_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_beta_in_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_and_grad_alpha_in_r">
|
|
<code class="descname">one_e_dm_and_grad_alpha_in_r</code><a class="headerlink" href="#c.one_e_dm_and_grad_alpha_in_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_and_grad_alpha_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_and_grad_beta_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_and_grad_beta_in_r">
|
|
<code class="descname">one_e_dm_and_grad_beta_in_r</code><a class="headerlink" href="#c.one_e_dm_and_grad_beta_in_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_and_grad_alpha_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_and_grad_beta_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_beta_at_r">
|
|
<code class="descname">one_e_dm_beta_at_r</code><a class="headerlink" href="#c.one_e_dm_beta_at_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
|
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_lda_w" title="aos_sr_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_lda_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_lda_w" title="aos_vc_alpha_lda_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_lda_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_lda" title="energy_sr_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_lda" title="energy_x_lda"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_lda</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_dm_beta_in_r">
|
|
<code class="descname">one_e_dm_beta_in_r</code><a class="headerlink" href="#c.one_e_dm_beta_in_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_alpha_in_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_beta_in_r</span> <span class="p">(</span><span class="n">n_points_integration_angular</span><span class="p">,</span><span class="n">n_points_radial_grid</span><span class="p">,</span><span class="n">nucl_num</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.grid_points_per_atom" title="grid_points_per_atom"><code class="xref c c-data docutils literal notranslate"><span class="pre">grid_points_per_atom</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_radial_grid" title="n_points_radial_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_radial_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_grad_2_dm_alpha_at_r">
|
|
<code class="descname">one_e_grad_2_dm_alpha_at_r</code><a class="headerlink" href="#c.one_e_grad_2_dm_alpha_at_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_and_grad_alpha_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_and_grad_beta_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="var">
|
|
<dt id="c.one_e_grad_2_dm_beta_at_r">
|
|
<code class="descname">one_e_grad_2_dm_beta_at_r</code><a class="headerlink" href="#c.one_e_grad_2_dm_beta_at_r" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">one_e_dm_and_grad_alpha_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_dm_and_grad_beta_in_r</span> <span class="p">(</span><span class="mi">4</span><span class="p">,</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_alpha_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</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">one_e_grad_2_dm_beta_at_r</span> <span class="p">(</span><span class="n">n_points_final_grid</span><span class="p">,</span><span class="n">N_states</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>one_e_dm_and_grad_alpha_in_r(1,i,i_state) = ddx n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = ddy n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = ddz n_alpha(r_i,istate)
|
|
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
|
one_e_grad_2_dm_alpha_at_r(i,istate) = ddx n_alpha(r_i,istate)^2 + ddy n_alpha(r_i,istate)^2 + ddz n_alpha(r_i,istate)^2
|
|
where r_i is the ith point of the grid and istate is the state number</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.final_grid_points" title="final_grid_points"><code class="xref c c-data docutils literal notranslate"><span class="pre">final_grid_points</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="becke_numerical_grid.html#c.n_points_final_grid" title="n_points_final_grid"><code class="xref c c-data docutils literal notranslate"><span class="pre">n_points_final_grid</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Needed by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_sr_vc_alpha_pbe_w" title="aos_sr_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_sr_vc_alpha_pbe_w</span></code></a></li>
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.aos_vc_alpha_pbe_w" title="aos_vc_alpha_pbe_w"><code class="xref c c-data docutils literal notranslate"><span class="pre">aos_vc_alpha_pbe_w</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_sr_x_pbe" title="energy_sr_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_sr_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="dft_utils_one_e.html#c.energy_x_pbe" title="energy_x_pbe"><code class="xref c c-data docutils literal notranslate"><span class="pre">energy_x_pbe</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
<div class="section" id="subroutines-functions">
|
|
<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
|
|
<dl class="function">
|
|
<dt id="c.density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:">
|
|
<code class="descname">density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">dm_a</span><span class="p">,</span><span class="n">dm_b</span><span class="p">,</span> <span class="n">grad_dm_a</span><span class="p">,</span> <span class="n">grad_dm_b</span><span class="p">,</span> <span class="n">aos_array</span><span class="p">,</span> <span class="n">grad_aos_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input : r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : dm_a = alpha density evaluated at r</p>
|
|
<blockquote>
|
|
<div>: dm_b = beta density evaluated at r
|
|
: aos_array(i) = ao(i) evaluated at r
|
|
: grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
|
: grad_dm_a(1) = X gradient of the beta density evaluated in r
|
|
: grad_aos_array(1) = X gradient of the aos(i) evaluated at r</div></blockquote>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.one_e_dm_and_grad_alpha_in_r" title="one_e_dm_and_grad_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_and_grad_alpha_in_r</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">dsymv()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_and_grad_at_r()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dm_dft_alpha_beta_and_all_aos_at_r:">
|
|
<code class="descname">dm_dft_alpha_beta_and_all_aos_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dm_dft_alpha_beta_and_all_aos_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">dm_dft_alpha_beta_and_all_aos_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">dm_a</span><span class="p">,</span><span class="n">dm_b</span><span class="p">,</span><span class="n">aos_array</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : dm_a = alpha density evaluated at r
|
|
output : dm_b = beta density evaluated at r
|
|
output : aos_array(i) = ao(i) evaluated at r</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</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">dsymv()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_at_r()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.dm_dft_alpha_beta_at_r:">
|
|
<code class="descname">dm_dft_alpha_beta_at_r:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.dm_dft_alpha_beta_at_r:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">dft_utils_in_r/dm_in_r.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">dm_dft_alpha_beta_at_r</span><span class="p">(</span><span class="n">r</span><span class="p">,</span><span class="n">dm_a</span><span class="p">,</span><span class="n">dm_b</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
|
output : dm_a = alpha density evaluated at r(3)
|
|
output : dm_b = beta density evaluated at r(3)</p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="density_for_dft.html#c.one_e_dm_alpha_ao_for_dft" title="one_e_dm_alpha_ao_for_dft"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_ao_for_dft</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.one_e_dm_alpha_at_r" title="one_e_dm_alpha_at_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_at_r</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="#c.one_e_dm_alpha_in_r" title="one_e_dm_alpha_in_r"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_alpha_in_r</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">dgemv()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">give_all_aos_at_r()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
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</dd></dl>
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