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1382 lines
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1382 lines
60 KiB
HTML
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</head>
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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">Local Energy</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="#org2708db6">1. Context</a>
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<ul>
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<li><a href="#org32627ca">1.1. Data structure</a></li>
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<li><a href="#org6a464c9">1.2. Access functions</a></li>
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</ul>
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</li>
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<li><a href="#orgc86a680">2. Computation</a>
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<ul>
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<li><a href="#orgf61ab8d">2.1. Kinetic energy</a>
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<ul>
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<li><a href="#org95ca274">2.1.1. Get</a></li>
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<li><a href="#orgf55c46f">2.1.2. Provide</a></li>
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<li><a href="#orgebf8142">2.1.3. Compute kinetic enregy</a></li>
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<li><a href="#orgda78f85">2.1.4. Test</a></li>
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</ul>
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</li>
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<li><a href="#org70ea357">2.2. Potential energy</a>
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<ul>
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<li><a href="#orgc1b08b5">2.2.1. Get</a></li>
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<li><a href="#orga00793f">2.2.2. Provide</a></li>
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<li><a href="#org6e8351c">2.2.3. Compute potential enregy</a></li>
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<li><a href="#org35dba30">2.2.4. Test</a></li>
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</ul>
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</li>
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<li><a href="#org0526c2a">2.3. Local energy</a>
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<ul>
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<li><a href="#orga4feaac">2.3.1. Get</a></li>
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<li><a href="#org90f1f0c">2.3.2. Provide</a></li>
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<li><a href="#org5d2bf2f">2.3.3. Compute local enregy</a></li>
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<li><a href="#org1471637">2.3.4. Test</a></li>
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</ul>
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</li>
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<li><a href="#org3623566">2.4. Drift vector</a>
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<ul>
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<li><a href="#org73ad4db">2.4.1. Get</a></li>
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<li><a href="#orgb082e90">2.4.2. Provide</a></li>
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<li><a href="#org4d73f17">2.4.3. Compute drift vector</a></li>
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<li><a href="#org02d2afc">2.4.4. Test</a></li>
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</ul>
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</li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-org2708db6" class="outline-2">
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<h2 id="org2708db6"><span class="section-number-2">1</span> Context</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The following arrays are stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<tbody>
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<tr>
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<td class="org-left"> </td>
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</tr>
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</tbody>
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</table>
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<p>
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Computed data:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<tbody>
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<tr>
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<td class="org-left"><code>e_kin</code></td>
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<td class="org-left"><code>[walk_num]</code></td>
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|
<td class="org-left">total kinetic energy</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>e_pot</code></td>
|
|
<td class="org-left"><code>[walk_num]</code></td>
|
|
<td class="org-left">total potential energy</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>e_local</code></td>
|
|
<td class="org-left"><code>[walk_num]</code></td>
|
|
<td class="org-left">local energy</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>r_drift</code></td>
|
|
<td class="org-left"><code>[3][walk_num][elec_num]</code></td>
|
|
<td class="org-left">The drift vector</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>y_move</code></td>
|
|
<td class="org-left"><code>[3][walk_num]</code></td>
|
|
<td class="org-left">The diffusion move</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>accep_prob</code></td>
|
|
<td class="org-left"><code>[walk_num]</code></td>
|
|
<td class="org-left">The acceptance probability</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-org32627ca" class="outline-3">
|
|
<h3 id="org32627ca"><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_local_energy_struct</span> {
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_kin</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_pot</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_local</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">accep_prob</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">r_drift</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">y_move</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">e_kin_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">e_pot_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">e_local_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">accep_prob_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">r_drift_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">y_move_date</span>;
|
|
|
|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
|
} <span style="color: #228b22;">qmckl_local_energy_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>
|
|
</div>
|
|
|
|
<div id="outline-container-org6a464c9" class="outline-3">
|
|
<h3 id="org6a464c9"><span class="section-number-3">1.2</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
When all the data for the local energy have been provided, the following
|
|
function returns <code>true</code>.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_local_energy_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>
|
|
|
|
<div id="outline-container-orgc86a680" class="outline-2">
|
|
<h2 id="orgc86a680"><span class="section-number-2">2</span> Computation</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-orgf61ab8d" class="outline-3">
|
|
<h3 id="orgf61ab8d"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
<p>
|
|
Where the kinetic energy is given as:
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
The laplacian of the wavefunction in the single-determinant
|
|
case is given as follows:
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\frac{\bigtriangleup \Psi(r)}{\Psi(r)} = \sum_{j=1}^{N_e} \bigtriangleup \Phi_j(r_i) D_{ji}^{-1}(r)
|
|
\]
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org95ca274" class="outline-4">
|
|
<h4 id="org95ca274"><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_kinetic_energy</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;">kinetic_energy</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf55c46f" class="outline-4">
|
|
<h4 id="orgf55c46f"><span class="section-number-4">2.1.2</span> Provide</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-orgebf8142" class="outline-4">
|
|
<h4 id="orgebf8142"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
<table id="org9cdbafc" 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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>det_num_alpha</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of determinants</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>det_num_beta</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of determinants</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>alpha_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>beta_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>elec_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_index_alpha[det_num_alpha][walk_num][alpha_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">MO indices for electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_index_beta[det_num_beta][walk_num][beta_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">MO indices for electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_value_alpha[det_num_alpha][walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Det of wavefunction</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_value_beta[det_num_beta][walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Det of wavefunction</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>e_kin[walk_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Kinetic energy</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_kinetic_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, <span style="color: #a020f0;">&</span>
|
|
mo_num, mo_vgl, det_value_alpha, det_value_beta, det_inv_matrix_alpha, det_inv_matrix_beta, e_kin) <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;"> walk_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num, walk_num, det_num_beta)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_value_alpha(walk_num, det_num_alpha)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_value_beta(walk_num, det_num_beta)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_kin(walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> tmp_e</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (alpha_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_3
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (beta_num < 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_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>
|
|
|
|
e_kin = 0.0d0
|
|
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
|
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
|
! <span style="color: #b22222;">Alpha part</span>
|
|
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
|
|
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
|
|
mo_id = mo_index_alpha(imo, iwalk, idet)
|
|
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, ielec, 5)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
! <span style="color: #b22222;">Beta part</span>
|
|
<span style="color: #a020f0;">do</span> imo = 1, beta_num
|
|
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
|
|
mo_id = mo_index_beta(imo, iwalk, idet)
|
|
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, alpha_num + ielec, 5)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_kinetic_energy_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_kinetic_energy</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_alpha</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_beta</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #228b22;">e_kin</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgda78f85" class="outline-4">
|
|
<h4 id="orgda78f85"><span class="section-number-4">2.1.4</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org70ea357" class="outline-3">
|
|
<h3 id="org70ea357"><span class="section-number-3">2.2</span> Potential energy</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<p>
|
|
The potential energy is the sum of all the following terms
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
PE = \mathcal{V}_{ee} + \mathcal{V}_{en} + \mathcal{V}_{nn}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
The potential for is calculated as the sum of single electron
|
|
contributions.
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j<i} \frac{1}{r_{ij}}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathcal{V}_{en} = - \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
|
|
\]
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathcal{V}_{nn} = \sum_{A=1}^{N_n}\sum_{B<A}\frac{Z_A Z_B}{r_{AB}}
|
|
\]
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc1b08b5" class="outline-4">
|
|
<h4 id="orgc1b08b5"><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_potential_energy</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;">potential_energy</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga00793f" class="outline-4">
|
|
<h4 id="orga00793f"><span class="section-number-4">2.2.2</span> Provide</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-org6e8351c" class="outline-4">
|
|
<h4 id="org6e8351c"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<table id="orgb34414a" 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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>elec_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>nucl_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>ee_potential[walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">ee potential</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>en_potential[walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">en potential</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>repulsion</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">en potential</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>e_pot[walk_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Potential energy</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_potential_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
elec_num, nucl_num, ee_potential, en_potential, repulsion, e_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;"> walk_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ee_potential(walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_potential(walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> repulsion</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_pot(walk_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_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> iwalk = 1, walk_num
|
|
e_pot(iwalk) = ee_potential(iwalk) + en_potential(iwalk) + repulsion
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_potential_energy_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_potential_energy</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">nucl_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ee_potential</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">en_potential</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">repulsion</span> <span style="color: #228b22;">double</span>,
|
|
<span style="color: #228b22;">e_pot</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org35dba30" class="outline-4">
|
|
<h4 id="org35dba30"><span class="section-number-4">2.2.4</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org0526c2a" class="outline-3">
|
|
<h3 id="org0526c2a"><span class="section-number-3">2.3</span> Local energy</h3>
|
|
<div class="outline-text-3" id="text-2-3">
|
|
<p>
|
|
The local energy is the sum of kinetic and potential energies.
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
E_L = KE + PE
|
|
\]
|
|
</p>
|
|
</div>
|
|
|
|
|
|
<div id="outline-container-orga4feaac" class="outline-4">
|
|
<h4 id="orga4feaac"><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_local_energy</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;">local_energy</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org90f1f0c" class="outline-4">
|
|
<h4 id="org90f1f0c"><span class="section-number-4">2.3.2</span> Provide</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-org5d2bf2f" class="outline-4">
|
|
<h4 id="org5d2bf2f"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
|
<div class="outline-text-4" id="text-2-3-3">
|
|
<table id="org3cd9ac0" 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>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>e_kin[walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">e kinetic</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>e_pot[walk_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">e potential</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>e_local[walk_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">local energy</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_local_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
e_kin, e_pot, e_local) <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;"> walk_num</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> e_kin(walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> e_pot(walk_num)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_local(walk_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
e_local = 0.0d0
|
|
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
|
e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk)
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_local_energy_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_local_energy</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_kin</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_pot</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #228b22;">e_local</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1471637" class="outline-4">
|
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<h4 id="org1471637"><span class="section-number-4">2.3.4</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org3623566" class="outline-3">
|
|
<h3 id="org3623566"><span class="section-number-3">2.4</span> Drift vector</h3>
|
|
<div class="outline-text-3" id="text-2-4">
|
|
<p>
|
|
The drift vector is calculated as the ration of the gradient
|
|
with the determinant of the wavefunction.
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
\mathbf{F} = 2 \frac{\nabla \Psi}{\Psi}
|
|
\]
|
|
</p>
|
|
</div>
|
|
|
|
<div id="outline-container-org73ad4db" class="outline-4">
|
|
<h4 id="org73ad4db"><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_drift_vector</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;">drift_vector</span>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb082e90" class="outline-4">
|
|
<h4 id="orgb082e90"><span class="section-number-4">2.4.2</span> Provide</h4>
|
|
</div>
|
|
|
|
<div id="outline-container-org4d73f17" class="outline-4">
|
|
<h4 id="org4d73f17"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
|
<div class="outline-text-4" id="text-2-4-3">
|
|
<table id="orgbad5cd5" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
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|
|
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|
<colgroup>
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<col class="org-left" />
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|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
|
|
<col class="org-left" />
|
|
</colgroup>
|
|
<tbody>
|
|
<tr>
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
<td class="org-left"><code>context</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Global state</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of walkers</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>det_num_alpha</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of determinants</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>det_num_beta</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of determinants</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>alpha_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>beta_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>elec_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_index_alpha[det_num_alpha][walk_num][alpha_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">MO indices for electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_index_beta[det_num_beta][walk_num][beta_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">MO indices for electrons</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
<td class="org-left"><code>mo_num</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Number of MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>double</code></td>
|
|
<td class="org-left"><code>r_drift[walk_num][elec_num][3]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Kinetic energy</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_drift_vector_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, <span style="color: #a020f0;">&</span>
|
|
mo_num, mo_vgl, det_inv_matrix_alpha, det_inv_matrix_beta, r_drift) <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;"> walk_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num, walk_num, det_num_beta)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> r_drift(3,elec_num,walk_num)</span>
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_CONTEXT
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_2
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (alpha_num <= 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_3
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (beta_num < 0) <span style="color: #a020f0;">then</span>
|
|
info = QMCKL_INVALID_ARG_4
|
|
<span style="color: #a020f0;">return</span>
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_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>
|
|
|
|
r_drift = 0.0d0
|
|
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
|
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
|
! <span style="color: #b22222;">Alpha part</span>
|
|
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
|
|
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
|
|
mo_id = mo_index_alpha(imo, iwalk, idet)
|
|
r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, ielec, 2)
|
|
r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, ielec, 3)
|
|
r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, ielec, 4)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
! <span style="color: #b22222;">Beta part</span>
|
|
<span style="color: #a020f0;">do</span> imo = 1, beta_num
|
|
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
|
|
mo_id = mo_index_beta(imo, iwalk, idet)
|
|
r_drift(1,alpha_num + ielec,iwalk) = r_drift(1,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
|
|
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, alpha_num + ielec, 2)
|
|
r_drift(2,alpha_num + ielec,iwalk) = r_drift(2,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
|
|
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, alpha_num + ielec, 3)
|
|
r_drift(3,alpha_num + ielec,iwalk) = r_drift(3,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
|
|
2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
mo_vgl(mo_id, alpha_num + ielec, 4)
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_drift_vector_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_drift_vector</span> (
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
|
|
<span style="color: #228b22;">r_drift</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org02d2afc" class="outline-4">
|
|
<h4 id="org02d2afc"><span class="section-number-4">2.4.4</span> Test</h4>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2024-02-26 Mon 08:24</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|