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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content" class="content">
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<h1 class="title">Slater Determinant</h1>
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||
<div id="table-of-contents" role="doc-toc">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents" role="doc-toc">
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<ul>
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||
<li><a href="#org0f2743b">1. Context</a>
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||
<ul>
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||
<li><a href="#org7019415">1.1. Data structure</a></li>
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<li><a href="#orge5ca47c">1.2. Access functions</a></li>
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<li><a href="#orgb99d296">1.3. Initialization functions</a></li>
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||
<li><a href="#orgb30a00c">1.4. Fortran Interfaces</a></li>
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<li><a href="#org0a003e2">1.5. Test</a></li>
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</ul>
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</li>
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<li><a href="#orgef9e31d">2. Computation</a>
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<ul>
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<li><a href="#orgdbd9425">2.1. Determinant matrix</a>
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<ul>
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<li><a href="#orgbce596a">2.1.1. Get</a></li>
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<li><a href="#orgb7302d1">2.1.2. Provide</a></li>
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<li><a href="#org9dba54d">2.1.3. Compute alpha</a></li>
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<li><a href="#org2340752">2.1.4. Compute beta</a></li>
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<li><a href="#org682256b">2.1.5. Test</a></li>
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</ul>
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</li>
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<li><a href="#org18719e5">2.2. Inverse of Determinant matrix</a>
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<ul>
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<li><a href="#org6a5914e">2.2.1. Get</a></li>
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<li><a href="#org6c13463">2.2.2. Provide</a></li>
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<li><a href="#org0cae1cd">2.2.3. Compute alpha</a></li>
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<li><a href="#org8b4b7c6">2.2.4. Compute beta</a></li>
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</ul>
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</li>
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||
</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org0f2743b" class="outline-2">
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<h2 id="org0f2743b"><span class="section-number-2">1.</span> Context</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The following arrays are stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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<tbody>
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<td class="org-left"><code>type</code></td>
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<td class="org-left"><code>char</code></td>
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<td class="org-left">α (<code>'A'</code>) or β (<code>'B'</code>) determinant</td>
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</tr>
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<tr>
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<td class="org-left"><code>det_num_alpha</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">Number of determinants per walker</td>
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</tr>
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<tr>
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<td class="org-left"><code>det_num_beta</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">Number of determinants per walker</td>
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||
</tr>
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<tr>
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<td class="org-left"><code>mo_index_alpha</code></td>
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<td class="org-left"><code>mo_index[det_num_alpha][walker.num][alpha_num]</code></td>
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<td class="org-left">Index of MOs for each walker</td>
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||
</tr>
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||
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<tr>
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<td class="org-left"><code>mo_index_beta</code></td>
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<td class="org-left"><code>mo_index[det_num_beta][walker.num][beta_num]</code></td>
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<td class="org-left">Index of MOs for each walker</td>
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||
</tr>
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||
</tbody>
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||
</table>
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||
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<p>
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Computed data:
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||
</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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<col class="org-left" />
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||
<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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||
<th scope="col" class="org-left"><code>up_num</code></th>
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||
<th scope="col" class="org-left"><code>int64_t</code></th>
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||
<th scope="col" class="org-left">Number of number of α electrons</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>donwn_num</code></th>
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||
<th scope="col" class="org-left"><code>int64_t</code></th>
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||
<th scope="col" class="org-left">Number of number of β electrons</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_value_alpha</code></th>
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||
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num]</code></th>
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||
<th scope="col" class="org-left">The α slater matrix for each determinant of each walker.</th>
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||
</tr>
|
||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_value_alpha_date</code></th>
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||
<th scope="col" class="org-left"><code>uint64_t</code></th>
|
||
<th scope="col" class="org-left">Date of The α slater matrix for each determinant of each walker.</th>
|
||
</tr>
|
||
|
||
<tr>
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||
<th scope="col" class="org-left"><code>det_value_beta</code></th>
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||
<th scope="col" class="org-left"><code>[det_num_beta][walker.num]</code></th>
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||
<th scope="col" class="org-left">The β slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_value_beta_date</code></th>
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||
<th scope="col" class="org-left"><code>uint64_t</code></th>
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||
<th scope="col" class="org-left">Date of The β slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_adj_matrix_alpha</code></th>
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||
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></th>
|
||
<th scope="col" class="org-left">Adjoint of the α slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_adj_matrix_alpha_date</code></th>
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||
<th scope="col" class="org-left"><code>uint64_t</code></th>
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||
<th scope="col" class="org-left">Date of the Adjoint of the α slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_adj_matrix_beta</code></th>
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||
<th scope="col" class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></th>
|
||
<th scope="col" class="org-left">Adjoint of the β slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
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||
<tr>
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||
<th scope="col" class="org-left"><code>det_adj_matrix_beta_date</code></th>
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||
<th scope="col" class="org-left"><code>uint64_t</code></th>
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||
<th scope="col" class="org-left">Date of the Adjoint of the β slater matrix for each determinant of each walker.</th>
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||
</tr>
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||
</thead>
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||
<tbody>
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||
<tr>
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||
<td class="org-left"><code>det_vgl_alpha</code></td>
|
||
<td class="org-left"><code>[5][det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">Value, gradients, Laplacian of Dᵅᵢⱼ(x) at electron positions</td>
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||
</tr>
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||
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||
<tr>
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||
<td class="org-left"><code>det_vgl_alpha_date</code></td>
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||
<td class="org-left"><code>uint64_t</code></td>
|
||
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_beta</code></td>
|
||
<td class="org-left"><code>[5][det_num_beta][walker.num][beta_num][beta_num]</code></td>
|
||
<td class="org-left">Value, gradients, Laplacian of Dᵝᵢⱼ(x) at electron positions</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_beta_date</code></td>
|
||
<td class="org-left"><code>uint64_t</code></td>
|
||
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
|
||
<td class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">Inverse of the α electron slater matrix for each determinant of each walker.</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_alpha_date</code></td>
|
||
<td class="org-left"><code>uint64_t</code></td>
|
||
<td class="org-left">Date for the Inverse of the α electron slater matrix for each determinant of each walker.</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_beta</code></td>
|
||
<td class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></td>
|
||
<td class="org-left">Inverse of the β electron slater matrix for each determinant of each walker.</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_beta_date</code></td>
|
||
<td class="org-left"><code>uint64_t</code></td>
|
||
<td class="org-left">Date for the Inverse of the β electron slater matrix for each determinant of each walker.</td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
</div>
|
||
|
||
<div id="outline-container-org7019415" class="outline-3">
|
||
<h3 id="org7019415"><span class="section-number-3">1.1.</span> Data structure</h3>
|
||
<div class="outline-text-3" id="text-1-1">
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
|
||
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
|
||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>;
|
||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span> ;
|
||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
||
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>;
|
||
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>;
|
||
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_alpha</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_beta</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_alpha</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_alpha</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_alpha</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_beta</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_beta</span>;
|
||
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_beta</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_alpha_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_alpha_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_alpha_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_alpha_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_beta_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_beta_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_beta_date</span>;
|
||
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_beta_date</span>;
|
||
|
||
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
||
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
||
} <span style="color: #228b22;">qmckl_determinant_struct</span>;
|
||
</pre>
|
||
</div>
|
||
|
||
<p>
|
||
The <code>uninitialized</code> integer contains one bit set to one for each
|
||
initialization function which has not been called. It becomes equal
|
||
to zero after all initialization functions have been called. The
|
||
struct is then initialized and <code>provided == true</code>.
|
||
Some values are initialized by default, and are not concerned by
|
||
this mechanism.
|
||
</p>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||
</pre>
|
||
</div>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
|
||
|
||
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
||
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
|
||
}
|
||
|
||
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
|
||
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
||
|
||
ctx->det.uninitialized = (1 << 5) - 1;
|
||
|
||
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
||
}
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-orge5ca47c" class="outline-3">
|
||
<h3 id="orge5ca47c"><span class="section-number-3">1.2.</span> Access functions</h3>
|
||
<div class="outline-text-3" id="text-1-2">
|
||
<p>
|
||
When all the data for the slater determinants have been provided, the following
|
||
function returns <code>true</code>.
|
||
</p>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_determinant_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-orgb99d296" class="outline-3">
|
||
<h3 id="orgb99d296"><span class="section-number-3">1.3.</span> Initialization functions</h3>
|
||
<div class="outline-text-3" id="text-1-3">
|
||
<p>
|
||
To set the basis set, all the following functions need to be
|
||
called.
|
||
</p>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_type</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">t</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
||
</pre>
|
||
</div>
|
||
|
||
<p>
|
||
When the basis set is completely entered, other data structures are
|
||
computed to accelerate the calculations.
|
||
</p>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-orgb30a00c" class="outline-3">
|
||
<h3 id="orgb30a00c"><span class="section-number-3">1.4.</span> Fortran Interfaces</h3>
|
||
</div>
|
||
<div id="outline-container-org0a003e2" class="outline-3">
|
||
<h3 id="org0a003e2"><span class="section-number-3">1.5.</span> Test</h3>
|
||
</div>
|
||
</div>
|
||
<div id="outline-container-orgef9e31d" class="outline-2">
|
||
<h2 id="orgef9e31d"><span class="section-number-2">2.</span> Computation</h2>
|
||
<div class="outline-text-2" id="text-2">
|
||
</div>
|
||
<div id="outline-container-orgdbd9425" class="outline-3">
|
||
<h3 id="orgdbd9425"><span class="section-number-3">2.1.</span> Determinant matrix</h3>
|
||
<div class="outline-text-3" id="text-2-1">
|
||
</div>
|
||
|
||
<div id="outline-container-orgbce596a" class="outline-4">
|
||
<h4 id="orgbce596a"><span class="section-number-4">2.1.1.</span> Get</h4>
|
||
<div class="outline-text-4" id="text-2-1-1">
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span>);
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-orgb7302d1" class="outline-4">
|
||
<h4 id="orgb7302d1"><span class="section-number-4">2.1.2.</span> Provide</h4>
|
||
</div>
|
||
|
||
<div id="outline-container-org9dba54d" class="outline-4">
|
||
<h4 id="org9dba54d"><span class="section-number-4">2.1.3.</span> Compute alpha</h4>
|
||
<div class="outline-text-4" id="text-2-1-3">
|
||
<table id="org42bf8be" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
||
|
||
<colgroup>
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
</colgroup>
|
||
<thead>
|
||
<tr>
|
||
<th scope="col" class="org-left">Variable</th>
|
||
<th scope="col" class="org-left">Type</th>
|
||
<th scope="col" class="org-left">In/Out</th>
|
||
<th scope="col" class="org-left">Description</th>
|
||
</tr>
|
||
</thead>
|
||
<tbody>
|
||
<tr>
|
||
<td class="org-left"><code>context</code></td>
|
||
<td class="org-left"><code>qmckl_context</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Global state</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_num_alpha</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of determinants</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>walk_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of walkers</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>alpha_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>beta_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>elec_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_index_alpha</code></td>
|
||
<td class="org-left"><code>int64_t[det_num_alpha][walk_num][alpha_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">MO indices for electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_vgl</code></td>
|
||
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_alpha</code></td>
|
||
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_det_vgl_alpha_f</span><span style="color: #a0522d;">(context, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> det_num_alpha, walk_num, alpha_num, beta_num, elec_num, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> result(info)</span>
|
||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
||
|
||
info = QMCKL_SUCCESS
|
||
|
||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_CONTEXT
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_2
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (alpha_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_3
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
|
||
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
|
||
mo_id = mo_index_alpha(imo,iwalk,idet)
|
||
! <span style="color: #b22222;">Value</span>
|
||
det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
|
||
|
||
! <span style="color: #b22222;">Grad_x</span>
|
||
det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
|
||
|
||
! <span style="color: #b22222;">Grad_y</span>
|
||
det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
|
||
|
||
! <span style="color: #b22222;">Grad_z</span>
|
||
det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
|
||
|
||
! <span style="color: #b22222;">Lap</span>
|
||
det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
|
||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha_f</span>
|
||
</pre>
|
||
</div>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha</span> (
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span> );
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-org2340752" class="outline-4">
|
||
<h4 id="org2340752"><span class="section-number-4">2.1.4.</span> Compute beta</h4>
|
||
<div class="outline-text-4" id="text-2-1-4">
|
||
<table id="orgd4d6262" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
||
|
||
<colgroup>
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
</colgroup>
|
||
<thead>
|
||
<tr>
|
||
<th scope="col" class="org-left">Variable</th>
|
||
<th scope="col" class="org-left">Type</th>
|
||
<th scope="col" class="org-left">In/Out</th>
|
||
<th scope="col" class="org-left">Description</th>
|
||
</tr>
|
||
</thead>
|
||
<tbody>
|
||
<tr>
|
||
<td class="org-left"><code>context</code></td>
|
||
<td class="org-left"><code>qmckl_context</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Global state</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_num_beta</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of determinants</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>walk_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of walkers</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>alpha_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>beta_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>elec_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_index_beta</code></td>
|
||
<td class="org-left"><code>int64_t[det_num_beta][walk_num][beta_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>mo_vgl</code></td>
|
||
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_beta</code></td>
|
||
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_det_vgl_beta_f</span><span style="color: #a0522d;">(context, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> det_num_beta, walk_num, alpha_num, beta_num, elec_num, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> mo_index_beta, mo_num, mo_vgl, det_vgl_beta) </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> result(info)</span>
|
||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num,walk_num,det_num_beta)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
|
||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
||
|
||
info = QMCKL_SUCCESS
|
||
|
||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_CONTEXT
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_2
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (beta_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_3
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
|
||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
|
||
<span style="color: #a020f0;">do</span> imo = 1, beta_num
|
||
mo_id = mo_index_beta(imo, iwalk, idet)
|
||
! <span style="color: #b22222;">Value</span>
|
||
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
|
||
|
||
! <span style="color: #b22222;">Grad_x</span>
|
||
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
|
||
|
||
! <span style="color: #b22222;">Grad_y</span>
|
||
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
|
||
|
||
! <span style="color: #b22222;">Grad_z</span>
|
||
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
|
||
|
||
! <span style="color: #b22222;">Lap</span>
|
||
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
|
||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta_f</span>
|
||
</pre>
|
||
</div>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta</span> (
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span> );
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-org682256b" class="outline-4">
|
||
<h4 id="org682256b"><span class="section-number-4">2.1.5.</span> Test</h4>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-org18719e5" class="outline-3">
|
||
<h3 id="org18719e5"><span class="section-number-3">2.2.</span> Inverse of Determinant matrix</h3>
|
||
<div class="outline-text-3" id="text-2-2">
|
||
</div>
|
||
|
||
<div id="outline-container-org6a5914e" class="outline-4">
|
||
<h4 id="org6a5914e"><span class="section-number-4">2.2.1.</span> Get</h4>
|
||
<div class="outline-text-4" id="text-2-2-1">
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
|
||
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-org6c13463" class="outline-4">
|
||
<h4 id="org6c13463"><span class="section-number-4">2.2.2.</span> Provide</h4>
|
||
</div>
|
||
|
||
<div id="outline-container-org0cae1cd" class="outline-4">
|
||
<h4 id="org0cae1cd"><span class="section-number-4">2.2.3.</span> Compute alpha</h4>
|
||
<div class="outline-text-4" id="text-2-2-3">
|
||
<table id="orga014845" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
||
|
||
<colgroup>
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
</colgroup>
|
||
<thead>
|
||
<tr>
|
||
<th scope="col" class="org-left">Variable</th>
|
||
<th scope="col" class="org-left">Type</th>
|
||
<th scope="col" class="org-left">In/Out</th>
|
||
<th scope="col" class="org-left">Description</th>
|
||
</tr>
|
||
</thead>
|
||
<tbody>
|
||
<tr>
|
||
<td class="org-left"><code>context</code></td>
|
||
<td class="org-left"><code>qmckl_context</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Global state</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_num_alpha</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of determinants</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>walk_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of walkers</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>alpha_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_alpha</code></td>
|
||
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_value_alpha</code></td>
|
||
<td class="org-left"><code>double[det_num_alpha][walk_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">value of determinant matrix</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_adj_matrix_alpha</code></td>
|
||
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">adjoint of determinant matrix</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
|
||
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">inverse of determinant matrix</td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha_f</span><span style="color: #a0522d;">(context, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> result(info)</span>
|
||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_alpha(walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
|
||
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
|
||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
|
||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res, i, j</span>
|
||
|
||
<span style="color: #a020f0;">allocate</span>(matA(alpha_num, alpha_num))
|
||
|
||
info = QMCKL_SUCCESS
|
||
|
||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_CONTEXT
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (det_num_alpha <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_2
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_3
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (alpha_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_4
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
LDA = alpha_num
|
||
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||
! <span style="color: #b22222;">Value</span>
|
||
matA(1:alpha_num,1:alpha_num) = <span style="color: #a020f0;">&</span>
|
||
det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
|
||
|
||
res = qmckl_adjugate(context, <span style="color: #a020f0;">&</span>
|
||
alpha_num, matA, LDA, <span style="color: #a020f0;">&</span>
|
||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_alpha,1),8), <span style="color: #a020f0;">&</span>
|
||
det_l)
|
||
|
||
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = <span style="color: #a020f0;">&</span>
|
||
(1.d0/det_l) * <span style="color: #a020f0;">&</span>
|
||
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
|
||
|
||
det_value_alpha(iwalk, idet) = det_l
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
|
||
<span style="color: #a020f0;">deallocate</span>(matA)
|
||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha_f</span>
|
||
</pre>
|
||
</div>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha</span> (
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_alpha</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_alpha</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span> );
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
|
||
<div id="outline-container-org8b4b7c6" class="outline-4">
|
||
<h4 id="org8b4b7c6"><span class="section-number-4">2.2.4.</span> Compute beta</h4>
|
||
<div class="outline-text-4" id="text-2-2-4">
|
||
<table id="org6e26297" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||
|
||
|
||
<colgroup>
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
|
||
<col class="org-left" />
|
||
</colgroup>
|
||
<thead>
|
||
<tr>
|
||
<th scope="col" class="org-left">Variable</th>
|
||
<th scope="col" class="org-left">Type</th>
|
||
<th scope="col" class="org-left">In/Out</th>
|
||
<th scope="col" class="org-left">Description</th>
|
||
</tr>
|
||
</thead>
|
||
<tbody>
|
||
<tr>
|
||
<td class="org-left"><code>context</code></td>
|
||
<td class="org-left"><code>qmckl_context</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Global state</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_num_beta</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of determinants</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>walk_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of walkers</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>beta_num</code></td>
|
||
<td class="org-left"><code>int64_t</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">Number of electrons</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_vgl_beta</code></td>
|
||
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
|
||
<td class="org-left">in</td>
|
||
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_value_beta</code></td>
|
||
<td class="org-left"><code>double[det_num_beta][walk_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">value of determinant matrix</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_adj_matrix_beta</code></td>
|
||
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">adjoint of determinant matrix</td>
|
||
</tr>
|
||
|
||
<tr>
|
||
<td class="org-left"><code>det_inv_matrix_beta</code></td>
|
||
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
||
<td class="org-left">out</td>
|
||
<td class="org-left">inverse of determinant matrix</td>
|
||
</tr>
|
||
</tbody>
|
||
</table>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta_f</span><span style="color: #a0522d;">(context, </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) </span><span style="color: #a020f0;">&</span>
|
||
<span style="color: #a0522d;"> result(info)</span>
|
||
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
||
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
||
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
||
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_beta(walk_num, det_num_beta)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
|
||
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
|
||
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
|
||
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
|
||
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res</span>
|
||
|
||
<span style="color: #a020f0;">allocate</span>(matA(beta_num, beta_num))
|
||
|
||
info = QMCKL_SUCCESS
|
||
|
||
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_CONTEXT
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (det_num_beta <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_2
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_3
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
<span style="color: #a020f0;">if</span> (beta_num <= 0) <span style="color: #a020f0;">then</span>
|
||
info = QMCKL_INVALID_ARG_4
|
||
<span style="color: #a020f0;">return</span>
|
||
<span style="color: #a020f0;">endif</span>
|
||
|
||
LDA = beta_num
|
||
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
|
||
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
||
! <span style="color: #b22222;">Value</span>
|
||
matA(1:beta_num,1:beta_num) = <span style="color: #a020f0;">&</span>
|
||
det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
|
||
|
||
res = qmckl_adjugate(context, <span style="color: #a020f0;">&</span>
|
||
beta_num, matA, LDA, <span style="color: #a020f0;">&</span>
|
||
det_adj_matrix_beta(1, 1, iwalk, idet), <span style="color: #a020f0;">&</span>
|
||
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_beta,1),8), <span style="color: #a020f0;">&</span>
|
||
det_l)
|
||
|
||
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = <span style="color: #a020f0;">&</span>
|
||
(1.d0/det_l) * <span style="color: #a020f0;">&</span>
|
||
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
|
||
|
||
det_value_beta(iwalk, idet) = det_l
|
||
<span style="color: #a020f0;">end do</span>
|
||
<span style="color: #a020f0;">end do</span>
|
||
|
||
|
||
<span style="color: #a020f0;">deallocate</span>(matA)
|
||
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta_f</span>
|
||
</pre>
|
||
</div>
|
||
|
||
<div class="org-src-container">
|
||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta</span> (
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
|
||
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_beta</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_beta</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>,
|
||
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span> );
|
||
</pre>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
</div>
|
||
<div id="postamble" class="status">
|
||
<p class="author">Author: TREX CoE</p>
|
||
<p class="date">Created: 2025-04-29 Tue 08:44</p>
|
||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
||
</div>
|
||
</body>
|
||
</html>
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