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2507 lines
111 KiB
HTML
2507 lines
111 KiB
HTML
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<body>
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<div id="org-div-home-and-up">
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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">
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<h1 class="title">Electrons</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org95abeb3">1. Context</a>
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<ul>
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<li><a href="#orgaf14579">1.1. Data structure</a></li>
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<li><a href="#org457ca60">1.2. Access functions</a>
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<ul>
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<li><a href="#orgea85420">1.2.1. Number of electrons</a></li>
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<li><a href="#orgc32a7f9">1.2.2. Number of walkers</a></li>
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<li><a href="#org22d2de7">1.2.3. Scaling factors Kappa</a></li>
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<li><a href="#org45d63d9">1.2.4. Electron coordinates</a></li>
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</ul>
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</li>
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<li><a href="#org357b1c3">1.3. Initialization functions</a></li>
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<li><a href="#orge2e5edd">1.4. Test</a></li>
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</ul>
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</li>
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<li><a href="#org8ff3024">2. Computation</a>
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<ul>
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<li><a href="#org815f3c1">2.1. Electron-electron distances</a>
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<ul>
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<li><a href="#orged08254">2.1.1. Get</a></li>
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<li><a href="#org8ecb197">2.1.2. Compute</a></li>
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<li><a href="#org010306e">2.1.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#org1409703">2.2. Electron-electron rescaled distances</a>
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<ul>
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<li><a href="#orgdf2c8b3">2.2.1. Get</a></li>
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<li><a href="#org1025137">2.2.2. Compute</a></li>
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<li><a href="#org9504d87">2.2.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#orgc881630">2.3. Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</a>
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<ul>
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<li><a href="#orgd03739a">2.3.1. Get</a></li>
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<li><a href="#org88ece43">2.3.2. Compute</a></li>
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<li><a href="#orgbfaba94">2.3.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#org4bdbd08">2.4. Electron-electron potential</a>
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<ul>
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<li><a href="#orgcd8c0f2">2.4.1. Get</a></li>
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<li><a href="#orgc5df2b9">2.4.2. Compute</a></li>
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<li><a href="#orgadbccf7">2.4.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#org163eda2">2.5. Electron-nucleus distances</a>
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<ul>
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<li><a href="#orgb93d6dd">2.5.1. Get</a></li>
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<li><a href="#orgd804bf6">2.5.2. Compute</a></li>
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<li><a href="#org48b9ac7">2.5.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#orgdfbd548">2.6. Electron-nucleus rescaled distances</a>
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<ul>
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<li><a href="#org33b48c8">2.6.1. Get</a></li>
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<li><a href="#org2eb05f3">2.6.2. Compute</a></li>
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<li><a href="#orga00eb49">2.6.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#orgccdbf44">2.7. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</a>
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<ul>
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<li><a href="#orgc47ba68">2.7.1. Get</a></li>
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<li><a href="#orgfe878c9">2.7.2. Compute</a></li>
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<li><a href="#org7e93a96">2.7.3. Test</a></li>
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</ul>
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</li>
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<li><a href="#org871e75a">2.8. Electron-nucleus potential</a>
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<li><a href="#orgd390728">2.8.1. Get</a></li>
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<li><a href="#org411c7b9">2.8.2. Compute</a></li>
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<li><a href="#org2e397fa">2.8.3. Test</a></li>
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</ul>
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</li>
|
|
<li><a href="#org6454704">2.9. Generate initial coordinates</a></li>
|
|
</ul>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org95abeb3" class="outline-2">
|
|
<h2 id="org95abeb3"><span class="section-number-2">1</span> Context</h2>
|
|
<div class="outline-text-2" id="text-1">
|
|
<p>
|
|
The following data stored in the context:
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<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">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>uninitialized</code></td>
|
|
<td class="org-left"><code>int32_t</code></td>
|
|
<td class="org-left">Keeps bit set for uninitialized data</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Total number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>up_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Number of up-spin electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>down_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Number of down-spin electrons</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">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>rescale_factor_kappa_ee</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">The distance scaling factor</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>rescale_factor_kappa_en</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">The distance scaling factor</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>provided</code></td>
|
|
<td class="org-left"><code>bool</code></td>
|
|
<td class="org-left">If true, <code>electron</code> is valid</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_new</code></td>
|
|
<td class="org-left"><code>qmckl_matrix</code></td>
|
|
<td class="org-left">Current set of electron coordinates. Pointer to <code>ctx->points</code></td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_old</code></td>
|
|
<td class="org-left"><code>qmckl_matrix</code></td>
|
|
<td class="org-left">Old set of electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>coord_new_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the coordinates</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<p>
|
|
Computed data:
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<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">Description</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][num][num]</code></td>
|
|
<td class="org-left">Electron-electron distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][nucl_num][num]</code></td>
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_rescaled</code></td>
|
|
<td class="org-left"><code>double[walk_num][num][num]</code></td>
|
|
<td class="org-left">Electron-electron rescaled distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_rescaled_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_rescaled_deriv_e</code></td>
|
|
<td class="org-left"><code>double[walk_num][4][num][num]</code></td>
|
|
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_rescaled_deriv_e_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distance derivatives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_pot</code></td>
|
|
<td class="org-left"><code>double[walk_num]</code></td>
|
|
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_pot_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distance derivatives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_pot</code></td>
|
|
<td class="org-left"><code>double[walk_num]</code></td>
|
|
<td class="org-left">Electron-nucleus potential energy</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_pot_date</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">Date when the electron-nucleus potential energy was computed</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled</code></td>
|
|
<td class="org-left"><code>double[walk_num][nucl_num][num]</code></td>
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled_deriv_e</code></td>
|
|
<td class="org-left"><code>double[walk_num][4][nucl_num][num]</code></td>
|
|
<td class="org-left">Electron-electron rescaled distances derivatives</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled_deriv_e_date</code></td>
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Last modification date of the electron-electron distance derivatives</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-orgaf14579" class="outline-3">
|
|
<h3 id="orgaf14579"><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_electron_struct</span> {
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</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;">walk_num</span>;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_new_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_pot_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_pot_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_deriv_e_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_date</span>;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_deriv_e_date</span>;
|
|
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">coord_new</span>;
|
|
<span style="color: #228b22;">qmckl_matrix</span> <span style="color: #a0522d;">coord_old</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_pot</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_pot</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled_deriv_e</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled_deriv_e</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_electron_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_electron</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_electron</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->electron.uninitialized = (1 << 2) - 1;
|
|
|
|
/* <span style="color: #b22222;">Default values </span>*/
|
|
ctx->electron.rescale_factor_kappa_ee = 1.0;
|
|
ctx->electron.rescale_factor_kappa_en = 1.0;
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_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-org457ca60" class="outline-3">
|
|
<h3 id="org457ca60"><span class="section-number-3">1.2</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
|
successfully retrieved. It returnes <code>QMCKL_INVALID_CONTEXT</code> when
|
|
the context is not a valid context, and <code>QMCKL_NOT_PROVIDED</code> when
|
|
the data has not been provided. If the function returns
|
|
successfully, the variable pointed by the pointer given in argument
|
|
contains the requested data. Otherwise, this variable is untouched.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgea85420" class="outline-4">
|
|
<h4 id="orgea85420"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc32a7f9" class="outline-4">
|
|
<h4 id="orgc32a7f9"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
|
<div class="outline-text-4" id="text-1-2-2">
|
|
<p>
|
|
A walker is a set of electron coordinates that are arguments of
|
|
the wave function. <code>walk_num</code> is the number of walkers.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org22d2de7" class="outline-4">
|
|
<h4 id="org22d2de7"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-org45d63d9" class="outline-4">
|
|
<h4 id="org45d63d9"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
|
<div class="outline-text-4" id="text-1-2-4">
|
|
<p>
|
|
Returns the current electron coordinates. The pointer is assumed
|
|
to point on a memory block of size <code>size_max</code> ≥ <code>3 * elec_num * walk_num</code>.
|
|
The order of the indices is:
|
|
</p>
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
<colgroup>
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<thead>
|
|
<tr>
|
|
<th scope="col" class="org-left"> </th>
|
|
<th scope="col" class="org-left">Normal</th>
|
|
<th scope="col" class="org-left">Transposed</th>
|
|
</tr>
|
|
</thead>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left">C</td>
|
|
<td class="org-left"><code>[walk_num*elec_num][3]</code></td>
|
|
<td class="org-left"><code>[3][walk_num*elec_num]</code></td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left">Fortran</td>
|
|
<td class="org-left"><code>(3,walk_num*elec_num)</code></td>
|
|
<td class="org-left"><code>(walk_num*elec_num, 3)</code></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
|
|
<p>
|
|
As the <code>coord_new</code> attribute is a pointer equal to <code>points</code>,
|
|
returning the current electron coordinates is equivalent to
|
|
returning the current points.
|
|
</p>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org357b1c3" class="outline-3">
|
|
<h3 id="org357b1c3"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
To set the data relative to the electrons in the context, the
|
|
following functions need to be called. When the data structure is
|
|
initialized, the internal <code>coord_new</code> and <code>coord_old</code> arrays are
|
|
both allocated.
|
|
</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_electron_num</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;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</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;">walk_num</span>);
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</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;">transp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</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_electron_rescale_factor_ee</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">kappa_ee</span>);
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_rescale_factor_en</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">kappa_en</span>);
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
To set the number of electrons, we give the number of up-spin and
|
|
down-spin electrons to the context and we set the number of walkers.
|
|
</p>
|
|
|
|
<p>
|
|
The following function sets the number of walkers.
|
|
</p>
|
|
|
|
<p>
|
|
Next we set the rescale parameter for the rescaled distance metric.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_electron_num</span>(context, alpha, beta) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> alpha</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> beta</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
|
|
<span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_electron_walk_num</span>(context, walk_num) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> walk_num</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
The following function sets the electron coordinates of all the
|
|
walkers. When this is done, the pointers to the old and new sets
|
|
of coordinates are swapped, and the new coordinates are
|
|
overwritten. This can be done only when the data relative to
|
|
electrons have been set.
|
|
</p>
|
|
|
|
<p>
|
|
<code>size_max</code> should be equal to <code>elec_num * walk_num * 3</code>, to be symmetric
|
|
with <code>qmckl_get_electron_coord</code>.
|
|
</p>
|
|
|
|
<p>
|
|
Important: changing the electron coordinates increments the date
|
|
in the context.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
|
|
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span>(context, transp, coord, size_max) <span style="color: #a020f0;">bind</span>(C)
|
|
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
|
|
<span style="color: #a020f0;">import</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">character</span> , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> transp</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(*)</span>
|
|
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
|
|
<span style="color: #a020f0;">end function</span>
|
|
<span style="color: #a020f0;">end interface</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge2e5edd" class="outline-3">
|
|
<h3 id="orge2e5edd"><span class="section-number-3">1.4</span> Test</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span> = chbrclf_walk_num;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = chbrclf_elec_num;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = chbrclf_elec_up_num;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = chbrclf_elec_dn_num;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 1.0;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 1.0;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &(chbrclf_elec_coord[0][0][0]);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">charge</span> = chbrclf_charge;
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
|
|
|
/* <span style="color: #b22222;">--- </span>*/
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
assert(!qmckl_electron_provided(context));
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
|
|
rc = qmckl_get_electron_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
rc = qmckl_get_electron_up_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
rc = qmckl_get_electron_down_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
assert(!qmckl_electron_provided(context));
|
|
|
|
rc = qmckl_get_electron_up_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(n == elec_up_num);
|
|
|
|
rc = qmckl_get_electron_down_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(n == elec_dn_num);
|
|
|
|
rc = qmckl_get_electron_num (context, &n);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(n == elec_num);
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_ee</span> = 0.;
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_en</span> = 0.;
|
|
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(k_ee == 1.0);
|
|
|
|
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(k_en == 1.0);
|
|
|
|
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(k_ee == rescale_factor_kappa_ee);
|
|
|
|
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(k_en == rescale_factor_kappa_en);
|
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">w</span>;
|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #0000ff;">assert</span>(w == walk_num);
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
rc = qmckl_set_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord, walk_num*elec_num*3);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">elec_coord2</span>[walk_num*3*elec_num];
|
|
|
|
rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord2, walk_num*3*elec_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*elec_num*walk_num ; ++i) {
|
|
printf(<span style="color: #8b2252;">"%f %f\n"</span>, elec_coord[i], elec_coord2[i]);
|
|
assert( elec_coord[i] == elec_coord2[i] );
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8ff3024" class="outline-2">
|
|
<h2 id="org8ff3024"><span class="section-number-2">2</span> Computation</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
<p>
|
|
The computed data is stored in the context so that it can be reused
|
|
by different kernels. To ensure that the data is valid, for each
|
|
computed data the date of the context is stored when it is computed.
|
|
To know if some data needs to be recomputed, we check if the date of
|
|
the dependencies are more recent than the date of the data to
|
|
compute. If it is the case, then the data is recomputed and the
|
|
current date is stored.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org815f3c1" class="outline-3">
|
|
<h3 id="org815f3c1"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
</div>
|
|
<div id="outline-container-orged08254" class="outline-4">
|
|
<h4 id="orged08254"><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_electron_ee_distance</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;">distance</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8ecb197" class="outline-4">
|
|
<h4 id="org8ecb197"><span class="section-number-4">2.1.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<table id="orgb9e1a65" 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>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>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>coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][elec_num][elec_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-electron distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_ee_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, walk_num, coord, ee_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k, i, j</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z</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> (elec_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> (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;">do</span> k=1,walk_num
|
|
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&</span>
|
|
ee_distance(1,1,k), elec_num)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org010306e" class="outline-4">
|
|
<h4 id="org010306e"><span class="section-number-4">2.1.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance</span>[walk_num * elec_num * elec_num];
|
|
rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
|
|
|
// <span style="color: #b22222;">(e1,e2,w)</span>
|
|
// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[0] == 0.);
|
|
|
|
// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[1] == ee_distance[elec_num]);
|
|
|
|
// <span style="color: #b22222;">value of (1,0,0)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[1]-7.152322512964209) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num] == 0.);
|
|
|
|
// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
|
|
|
|
// <span style="color: #b22222;">value of (1,0,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1409703" class="outline-3">
|
|
<h3 id="org1409703"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<p>
|
|
<code>ee_distance_rescaled</code> stores the matrix of the rescaled distances between all
|
|
pairs of electrons:
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
where \(C_{ij}\) is the matrix of electron-electron distances.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgdf2c8b3" class="outline-4">
|
|
<h4 id="orgdf2c8b3"><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_electron_ee_distance_rescaled</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;">distance_rescaled</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1025137" class="outline-4">
|
|
<h4 id="org1025137"><span class="section-number-4">2.2.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
<table id="org93bc9a4" 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>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>rescale_factor_kappa_ee</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Factor to rescale ee distances</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>coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][elec_num][elec_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-electron rescaled distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
coord, ee_distance_rescaled) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled(elec_num,elec_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</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> (elec_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> (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;">do</span> k=1,walk_num
|
|
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&</span>
|
|
ee_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_ee)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_rescaled_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9504d87" class="outline-4">
|
|
<h4 id="org9504d87"><span class="section-number-4">2.2.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled</span>[walk_num * elec_num * elec_num];
|
|
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
|
|
|
|
// <span style="color: #b22222;">(e1,e2,w)</span>
|
|
// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[0] == 0.);
|
|
|
|
// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[1] == ee_distance_rescaled[elec_num]);
|
|
|
|
// <span style="color: #b22222;">value of (1,0,0)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance_rescaled</span>[1]-0.9992169566605263) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num] == 0.);
|
|
|
|
// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num+1] == ee_distance_rescaled[elec_num*elec_num+elec_num]);
|
|
|
|
// <span style="color: #b22222;">value of (1,0,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance_rescaled</span>[elec_num*elec_num+1]-0.9985724058042633) < 1.e-12);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc881630" class="outline-3">
|
|
<h3 id="orgc881630"><span class="section-number-3">2.3</span> Electron-electron rescaled distance gradients and Laplacian with respect to electron coords</h3>
|
|
<div class="outline-text-3" id="text-2-3">
|
|
<p>
|
|
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
|
needs to be perturbed with respect to the electorn coordinates.
|
|
This data is stored in the <code>ee_distance_rescaled_deriv_e</code> tensor. The
|
|
The first three elements of this three index tensor <code>[4][num][num]</code> gives the
|
|
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
|
|
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd03739a" class="outline-4">
|
|
<h4 id="orgd03739a"><span class="section-number-4">2.3.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled_deriv_e</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;">distance_rescaled_deriv_e</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org88ece43" class="outline-4">
|
|
<h4 id="org88ece43"><span class="section-number-4">2.3.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-3-2">
|
|
<table id="org32e47f8" 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>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>rescale_factor_kappa_ee</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Factor to rescale ee distances</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>coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_distance_deriv_e</code></td>
|
|
<td class="org-left"><code>double[walk_num][4][elec_num][elec_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-electron rescaled distance derivatives</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
coord, ee_distance_rescaled_deriv_e) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</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> (elec_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> (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;">do</span> k=1,walk_num
|
|
info = qmckl_distance_rescaled_deriv_e(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
|
coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
|
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_rescaled_deriv_e_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbfaba94" class="outline-4">
|
|
<h4 id="orgbfaba94"><span class="section-number-4">2.3.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-3-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled_deriv_e</span>[4 * walk_num * elec_num * elec_num];
|
|
rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
|
|
|
|
// <span style="color: #b22222;">TODO: Get exact values</span>
|
|
//// <span style="color: #b22222;">(e1,e2,w)</span>
|
|
//// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
|
//<span style="color: #b22222;">assert(ee_distance[0] == 0.);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
|
//<span style="color: #b22222;">assert(ee_distance[1] == ee_distance[elec_num]);</span>
|
|
//
|
|
//// <span style="color: #b22222;">value of (1,0,0)</span>
|
|
//<span style="color: #b22222;">assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
|
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num] == 0.);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
|
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);</span>
|
|
//
|
|
//// <span style="color: #b22222;">value of (1,0,1)</span>
|
|
//<span style="color: #b22222;">assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);</span>
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org4bdbd08" class="outline-3">
|
|
<h3 id="org4bdbd08"><span class="section-number-3">2.4</span> Electron-electron potential</h3>
|
|
<div class="outline-text-3" id="text-2-4">
|
|
<p>
|
|
<code>ee_pot</code> calculates the <code>ee</code> potential energy.
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j>i}^{N_e}\frac{1}{r_{ij}}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
where \(\mathcal{V}_{ee}\) is the <code>ee</code> potential and \[r_{ij}\] the <code>ee</code>
|
|
distance.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgcd8c0f2" class="outline-4">
|
|
<h4 id="orgcd8c0f2"><span class="section-number-4">2.4.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-4-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_potential</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;">ee_pot</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc5df2b9" class="outline-4">
|
|
<h4 id="orgc5df2b9"><span class="section-number-4">2.4.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-4-2">
|
|
<table id="org1a118e1" 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>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>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>ee_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][elec_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron-electron rescaled distances</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>ee_pot</code></td>
|
|
<td class="org-left"><code>double[walk_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-electron potential</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_ee_potential_f(context, elec_num, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
ee_distance, ee_pot) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_pot(walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nw, i, j</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> (elec_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> (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>
|
|
|
|
ee_pot = 0.0d0
|
|
<span style="color: #a020f0;">do</span> nw=1,walk_num
|
|
<span style="color: #a020f0;">do</span> j=2,elec_num
|
|
<span style="color: #a020f0;">do</span> i=1,j-1
|
|
<span style="color: #a020f0;">if</span> (dabs(ee_distance(i,j,nw)) > 1e-5) <span style="color: #a020f0;">then</span>
|
|
ee_pot(nw) = ee_pot(nw) + 1.0d0/(ee_distance(i,j,nw))
|
|
<span style="color: #a020f0;">endif</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_ee_potential_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_ee_potential</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;">elec_num</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;">double</span>* <span style="color: #a0522d;">ee_distance</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ee_pot</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgadbccf7" class="outline-4">
|
|
<h4 id="orgadbccf7"><span class="section-number-4">2.4.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-4-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_pot</span>[walk_num];
|
|
|
|
rc = qmckl_get_electron_ee_potential(context, &(ee_pot[0]));
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org163eda2" class="outline-3">
|
|
<h3 id="org163eda2"><span class="section-number-3">2.5</span> Electron-nucleus distances</h3>
|
|
<div class="outline-text-3" id="text-2-5">
|
|
</div>
|
|
<div id="outline-container-orgb93d6dd" class="outline-4">
|
|
<h4 id="orgb93d6dd"><span class="section-number-4">2.5.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-5-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd804bf6" class="outline-4">
|
|
<h4 id="orgd804bf6"><span class="section-number-4">2.5.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-5-2">
|
|
<table id="org12f33c5" 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>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>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</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>elec_coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance</code></td>
|
|
<td class="org-left"><code>double[walk_num][nucl_num][elec_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_en_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance(elec_num,nucl_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</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> (elec_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> (nucl_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> (walk_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>
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
elec_coord(1,k,1), elec_num * walk_num, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
|
en_distance(1,1,k), elec_num)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org48b9ac7" class="outline-4">
|
|
<h4 id="org48b9ac7"><span class="section-number-4">2.5.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-5-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">
|
|
assert(!qmckl_nucleus_provided(context));
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_charge (context, charge, nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord, 3*nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance</span>[walk_num][nucl_num][elec_num];
|
|
|
|
rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
|
// <span style="color: #b22222;">(1,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][0] - 7.546738741619978) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,2,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][1][0] - 8.77102435246984) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(2,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][1] - 3.698922010513608) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,1,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][0] - 5.824059436060509) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,2,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][1][0] - 7.080482110317645) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(2,1,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][1] - 3.1804527583077356) < 1.e-12);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgdfbd548" class="outline-3">
|
|
<h3 id="orgdfbd548"><span class="section-number-3">2.6</span> Electron-nucleus rescaled distances</h3>
|
|
<div class="outline-text-3" id="text-2-6">
|
|
<p>
|
|
<code>en_distance_rescaled</code> stores the matrix of the rescaled distances between
|
|
electrons and nuclei.
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
where \(C_{ij}\) is the matrix of electron-nucleus distances.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org33b48c8" class="outline-4">
|
|
<h4 id="org33b48c8"><span class="section-number-4">2.6.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-6-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-org2eb05f3" class="outline-4">
|
|
<h4 id="org2eb05f3"><span class="section-number-4">2.6.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-6-2">
|
|
<table id="orga6d16a7" 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>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>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>rescale_factor_kappa_en</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">The factor for rescaled distances</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>elec_coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled</code></td>
|
|
<td class="org-left"><code>double[walk_num][nucl_num][elec_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, </span><span style="color: #a020f0;">&</span>
|
|
nucl_coord, en_distance_rescaled) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance_rescaled(elec_num,nucl_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</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> (elec_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> (nucl_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: #b22222;">TODO: comparison with 0</span>
|
|
!<span style="color: #b22222;">if (rescale_factor_kappa_en <= 0) then</span>
|
|
! <span style="color: #b22222;">info = QMCKL_INVALID_ARG_4</span>
|
|
! <span style="color: #b22222;">return</span>
|
|
!<span style="color: #b22222;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_5
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
elec_coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
|
en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_rescaled_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga00eb49" class="outline-4">
|
|
<h4 id="orga00eb49"><span class="section-number-4">2.6.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-6-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_charge (context, charge, nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord, 3*nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled</span>[walk_num][nucl_num][elec_num];
|
|
|
|
rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]));
|
|
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
|
// <span style="color: #b22222;">(1,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][0][0] - 0.9994721712909764) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,2,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][1][0] - 0.9998448354439821) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(2,1,1)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[0][0][1] - 0.9752498074577688) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,1,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][0][0] - 0.9970444172399963) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(1,2,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][1][0] - 0.9991586325813303) < 1.e-12);
|
|
|
|
// <span style="color: #b22222;">(2,1,2)</span>
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance_rescaled</span>[1][0][1] - 0.9584331688679852) < 1.e-12);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgccdbf44" class="outline-3">
|
|
<h3 id="orgccdbf44"><span class="section-number-3">2.7</span> Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords</h3>
|
|
<div class="outline-text-3" id="text-2-7">
|
|
<p>
|
|
The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
|
|
needs to be perturbed with respect to the nuclear coordinates.
|
|
This data is stored in the <code>en_distance_rescaled_deriv_e</code> tensor. The
|
|
The first three elements of this three index tensor <code>[4][nucl_num][elec_num]</code> gives the
|
|
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
|
|
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc47ba68" class="outline-4">
|
|
<h4 id="orgc47ba68"><span class="section-number-4">2.7.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-7-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled_deriv_e</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled_deriv_e</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfe878c9" class="outline-4">
|
|
<h4 id="orgfe878c9"><span class="section-number-4">2.7.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-7-2">
|
|
<table id="orgd61c3bc" 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>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>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>rescale_factor_kappa_en</code></td>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">The factor for rescaled distances</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>elec_coord</code></td>
|
|
<td class="org-left"><code>double[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Electron coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>nucl_coord</code></td>
|
|
<td class="org-left"><code>double[3][elec_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>en_distance_rescaled_deriv_e</code></td>
|
|
<td class="org-left"><code>double[walk_num][nucl_num][elec_num][4]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Electron-nucleus distance derivatives</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, </span><span style="color: #a020f0;">&</span>
|
|
rescale_factor_kappa_en, walk_num, elec_coord, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, en_distance_rescaled_deriv_e) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<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;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</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;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,walk_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)</span>
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</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> (elec_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> (nucl_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: #b22222;">TODO: comparison with 0</span>
|
|
!<span style="color: #b22222;">if (rescale_factor_kappa_en <= 0) then</span>
|
|
! <span style="color: #b22222;">info = QMCKL_INVALID_ARG_4</span>
|
|
! <span style="color: #b22222;">return</span>
|
|
!<span style="color: #b22222;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_5
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
info = qmckl_distance_rescaled_deriv_e(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
elec_coord(1,k,1), elec_num*walk_num, <span style="color: #a020f0;">&</span>
|
|
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
|
en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">exit</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_rescaled_deriv_e_f</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7e93a96" class="outline-4">
|
|
<h4 id="org7e93a96"><span class="section-number-4">2.7.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-7-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_charge (context, charge, nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord, 3*nucl_num);
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled_deriv_e</span>[walk_num][4][nucl_num][elec_num];
|
|
|
|
rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]));
|
|
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
// <span style="color: #b22222;">TODO: check exact values</span>
|
|
//// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
|
//// <span style="color: #b22222;">(1,1,1)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(1,2,1)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(2,1,1)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(1,1,2)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(1,2,2)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);</span>
|
|
//
|
|
//// <span style="color: #b22222;">(2,1,2)</span>
|
|
//<span style="color: #b22222;">assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);</span>
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org871e75a" class="outline-3">
|
|
<h3 id="org871e75a"><span class="section-number-3">2.8</span> Electron-nucleus potential</h3>
|
|
<div class="outline-text-3" id="text-2-8">
|
|
<p>
|
|
<code>en_potential</code> stores the <code>en</code> potential energy
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
where \(\mathcal{V}_{en}\) is the <code>en</code> potential, \[r_{iA}\] the <code>en</code>
|
|
distance and \[Z_A\] is the nuclear charge.
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgd390728" class="outline-4">
|
|
<h4 id="orgd390728"><span class="section-number-4">2.8.1</span> Get</h4>
|
|
<div class="outline-text-4" id="text-2-8-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_potential</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;">en_pot</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org411c7b9" class="outline-4">
|
|
<h4 id="org411c7b9"><span class="section-number-4">2.8.2</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-8-2">
|
|
<table id="orgb803d3c" 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>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>nucl_num</code></td>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of nuclei</td>
|
|
</tr>
|
|
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<tr>
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<td class="org-left"><code>walk_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left"><code>charge</code></td>
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<td class="org-left"><code>double[nucl_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">charge of nucleus</td>
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</tr>
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<tr>
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<td class="org-left"><code>en_distance</code></td>
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<td class="org-left"><code>double[walk_num][nucl_num][elec_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Electron-electron rescaled distances</td>
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</tr>
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<tr>
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<td class="org-left"><code>en_pot</code></td>
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<td class="org-left"><code>double[walk_num]</code></td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron potential</td>
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</tr>
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</tbody>
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</table>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, </span><span style="color: #a020f0;">&</span>
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charge, en_distance, en_pot) <span style="color: #a020f0;">&</span>
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<span style="color: #a020f0;">result</span>(info)
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<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
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<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
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<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> charge(nucl_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_distance(elec_num,nucl_num,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_pot(walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> nw, i, j</span>
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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>
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|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_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> (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>
|
|
|
|
en_pot = 0.0d0
|
|
<span style="color: #a020f0;">do</span> nw=1,walk_num
|
|
<span style="color: #a020f0;">do</span> j=1,nucl_num
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|
<span style="color: #a020f0;">do</span> i=1,elec_num
|
|
<span style="color: #a020f0;">if</span> (dabs(en_distance(i,j,nw)) > 1e-5) <span style="color: #a020f0;">then</span>
|
|
en_pot(nw) = en_pot(nw) - charge(j)/(en_distance(i,j,nw))
|
|
<span style="color: #a020f0;">endif</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_en_potential_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_en_potential</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;">elec_num</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</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;">double</span>* <span style="color: #a0522d;">charge</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>,
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">en_pot</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2e397fa" class="outline-4">
|
|
<h4 id="org2e397fa"><span class="section-number-4">2.8.3</span> Test</h4>
|
|
<div class="outline-text-4" id="text-2-8-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_pot</span>[walk_num];
|
|
|
|
rc = qmckl_get_electron_en_potential(context, &(en_pot[0]));
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org6454704" class="outline-3">
|
|
<h3 id="org6454704"><span class="section-number-3">2.9</span> Generate initial coordinates</h3>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2022-06-14 Tue 20:31</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
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</body>
|
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</html>
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