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<h1 class="title">Slater Determinant</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
<li><a href="#org0d82eb7">1. Context</a>
<ul>
<li><a href="#org8e74bad">1.1. Data structure</a></li>
<li><a href="#org9e2bc67">1.2. Access functions</a></li>
<li><a href="#org2380a42">1.3. Initialization functions</a></li>
<li><a href="#org669bd27">1.4. Fortran Interfaces</a></li>
<li><a href="#orgd0bb99d">1.5. Test</a></li>
</ul>
</li>
<li><a href="#org59259a4">2. Computation</a>
<ul>
<li><a href="#org7ff6587">2.1. Determinant matrix</a>
<ul>
<li><a href="#org4d1de58">2.1.1. Get</a></li>
<li><a href="#orgc8c5aa0">2.1.2. Provide</a></li>
<li><a href="#org5588341">2.1.3. Compute alpha</a></li>
<li><a href="#org827646b">2.1.4. Compute beta</a></li>
<li><a href="#org2bee40a">2.1.5. Test</a></li>
</ul>
</li>
<li><a href="#orgc651bce">2.2. Inverse of Determinant matrix</a>
<ul>
<li><a href="#org3fdc04b">2.2.1. Get</a></li>
<li><a href="#org2be2eed">2.2.2. Provide</a></li>
<li><a href="#org62200bf">2.2.3. Compute alpha</a></li>
<li><a href="#orgaca2b7d">2.2.4. Compute beta</a></li>
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
<div id="outline-container-org0d82eb7" class="outline-2">
<h2 id="org0d82eb7"><span class="section-number-2">1</span> Context</h2>
<div class="outline-text-2" id="text-1">
<p>
The following arrays are 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>
<tbody>
<tr>
<td class="org-left"><code>type</code></td>
<td class="org-left"><code>char</code></td>
<td class="org-left">α (<code>'A'</code>) or β (<code>'B'</code>) determinant</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of determinants per walker</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of determinants per walker</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_alpha</code></td>
<td class="org-left"><code>mo_index[det_num_alpha][walker.num][alpha_num]</code></td>
<td class="org-left">Index of MOs for each walker</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_beta</code></td>
<td class="org-left"><code>mo_index[det_num_beta][walker.num][beta_num]</code></td>
<td class="org-left">Index of MOs for each walker</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"><code>up_num</code></th>
<th scope="col" class="org-left"><code>int64_t</code></th>
<th scope="col" class="org-left">Number of number of α electrons</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>donwn_num</code></th>
<th scope="col" class="org-left"><code>int64_t</code></th>
<th scope="col" class="org-left">Number of number of β electrons</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_alpha</code></th>
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num]</code></th>
<th scope="col" class="org-left">The α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_alpha_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of The α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_beta</code></th>
<th scope="col" class="org-left"><code>[det_num_beta][walker.num]</code></th>
<th scope="col" class="org-left">The β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_beta_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of The β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_alpha</code></th>
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></th>
<th scope="col" class="org-left">Adjoint of the α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_alpha_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of the Adjoint of the α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_beta</code></th>
<th scope="col" class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></th>
<th scope="col" class="org-left">Adjoint of the β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_beta_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of the Adjoint of the β slater matrix for each determinant of each walker.</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>[5][det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of Dᵅᵢⱼ(x) at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>[5][det_num_beta][walker.num][beta_num][beta_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of Dᵝᵢⱼ(x) at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
<td class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
<td class="org-left">Inverse of the α electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Date for the Inverse of the α electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta</code></td>
<td class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></td>
<td class="org-left">Inverse of the β electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Date for the Inverse of the β electron slater matrix for each determinant of each walker.</td>
</tr>
</tbody>
</table>
</div>
<div id="outline-container-org8e74bad" class="outline-3">
<h3 id="org8e74bad"><span class="section-number-3">1.1</span> Data structure</h3>
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span> ;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>;
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_beta</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_beta_date</span>;
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
} <span style="color: #228b22;">qmckl_determinant_struct</span>;
</pre>
</div>
<p>
The <code>uninitialized</code> integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and <code>provided == true</code>.
Some values are initialized by default, and are not concerned by
this mechanism.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
}
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
assert (ctx != <span style="color: #008b8b;">NULL</span>);
ctx-&gt;det.uninitialized = (1 &lt;&lt; 5) - 1;
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
<div id="outline-container-org9e2bc67" class="outline-3">
<h3 id="org9e2bc67"><span class="section-number-3">1.2</span> Access functions</h3>
<div class="outline-text-3" id="text-1-2">
<p>
When all the data for the slater determinants have been provided, the following
function returns <code>true</code>.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_determinant_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org2380a42" class="outline-3">
<h3 id="org2380a42"><span class="section-number-3">1.3</span> Initialization functions</h3>
<div class="outline-text-3" id="text-1-3">
<p>
To set the basis set, all the following functions need to be
called.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_type</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">t</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
When the basis set is completely entered, other data structures are
computed to accelerate the calculations.
</p>
</div>
</div>
<div id="outline-container-org669bd27" class="outline-3">
<h3 id="org669bd27"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
</div>
<div id="outline-container-orgd0bb99d" class="outline-3">
<h3 id="orgd0bb99d"><span class="section-number-3">1.5</span> Test</h3>
</div>
</div>
<div id="outline-container-org59259a4" class="outline-2">
<h2 id="org59259a4"><span class="section-number-2">2</span> Computation</h2>
<div class="outline-text-2" id="text-2">
</div>
<div id="outline-container-org7ff6587" class="outline-3">
<h3 id="org7ff6587"><span class="section-number-3">2.1</span> Determinant matrix</h3>
<div class="outline-text-3" id="text-2-1">
</div>
<div id="outline-container-org4d1de58" class="outline-4">
<h4 id="org4d1de58"><span class="section-number-4">2.1.1</span> Get</h4>
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-orgc8c5aa0" class="outline-4">
<h4 id="orgc8c5aa0"><span class="section-number-4">2.1.2</span> Provide</h4>
</div>
<div id="outline-container-org5588341" class="outline-4">
<h4 id="org5588341"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
<div class="outline-text-4" id="text-2-1-3">
<table id="org4e8206b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_alpha</code></td>
<td class="org-left"><code>int64_t[det_num_alpha][walk_num][alpha_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">MO indices for electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value, gradients and Laplacian of the Det</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_vgl_alpha_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_alpha, walk_num, alpha_num, beta_num, elec_num, <span style="color: #a020f0;">&amp;</span>
mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) <span style="color: #a020f0;">&amp;</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;"> det_num_alpha</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 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 &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
mo_id = mo_index_alpha(imo,iwalk,idet)
! <span style="color: #b22222;">Value</span>
det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
! <span style="color: #b22222;">Grad_x</span>
det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
! <span style="color: #b22222;">Grad_y</span>
det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
! <span style="color: #b22222;">Grad_z</span>
det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
! <span style="color: #b22222;">Lap</span>
det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span> );
</pre>
</div>
</div>
</div>
<div id="outline-container-org827646b" class="outline-4">
<h4 id="org827646b"><span class="section-number-4">2.1.4</span> Compute beta</h4>
<div class="outline-text-4" id="text-2-1-4">
<table id="org5746cce" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_beta</code></td>
<td class="org-left"><code>int64_t[det_num_beta][walk_num][beta_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value, gradients and Laplacian of the Det</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_vgl_beta_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_beta, walk_num, alpha_num, beta_num, elec_num, <span style="color: #a020f0;">&amp;</span>
mo_index_beta, mo_num, mo_vgl, det_vgl_beta) <span style="color: #a020f0;">&amp;</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;"> det_num_beta</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num,walk_num,det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (beta_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
<span style="color: #a020f0;">do</span> imo = 1, beta_num
mo_id = mo_index_beta(imo, iwalk, idet)
! <span style="color: #b22222;">Value</span>
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
! <span style="color: #b22222;">Grad_x</span>
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
! <span style="color: #b22222;">Grad_y</span>
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
! <span style="color: #b22222;">Grad_z</span>
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
! <span style="color: #b22222;">Lap</span>
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span> );
</pre>
</div>
</div>
</div>
<div id="outline-container-org2bee40a" class="outline-4">
<h4 id="org2bee40a"><span class="section-number-4">2.1.5</span> Test</h4>
</div>
</div>
<div id="outline-container-orgc651bce" class="outline-3">
<h3 id="orgc651bce"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
<div class="outline-text-3" id="text-2-2">
</div>
<div id="outline-container-org3fdc04b" class="outline-4">
<h4 id="org3fdc04b"><span class="section-number-4">2.2.1</span> Get</h4>
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
</pre>
</div>
</div>
</div>
<div id="outline-container-org2be2eed" class="outline-4">
<h4 id="org2be2eed"><span class="section-number-4">2.2.2</span> Provide</h4>
</div>
<div id="outline-container-org62200bf" class="outline-4">
<h4 id="org62200bf"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
<div class="outline-text-4" id="text-2-2-3">
<table id="org89b6734" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_value_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">value of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_adj_matrix_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">adjoint of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">inverse of determinant matrix</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_inv_matrix_alpha_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) <span style="color: #a020f0;">&amp;</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;"> det_num_alpha</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_alpha(walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res, i, j</span>
<span style="color: #a020f0;">allocate</span>(matA(alpha_num, alpha_num))
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (det_num_alpha &lt;= 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 &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (alpha_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_4
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
LDA = alpha_num
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
! <span style="color: #b22222;">Value</span>
matA(1:alpha_num,1:alpha_num) = <span style="color: #a020f0;">&amp;</span>
det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjugate(context, <span style="color: #a020f0;">&amp;</span>
alpha_num, matA, LDA, <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_alpha,1),8), <span style="color: #a020f0;">&amp;</span>
det_l)
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = <span style="color: #a020f0;">&amp;</span>
(1.d0/det_l) * <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_value_alpha(iwalk, idet) = det_l
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">deallocate</span>(matA)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span> );
</pre>
</div>
</div>
</div>
<div id="outline-container-orgaca2b7d" class="outline-4">
<h4 id="orgaca2b7d"><span class="section-number-4">2.2.4</span> Compute beta</h4>
<div class="outline-text-4" id="text-2-2-4">
<table id="orgf48356d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_value_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">value of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_adj_matrix_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">adjoint of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">inverse of determinant matrix</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_inv_matrix_beta_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) <span style="color: #a020f0;">&amp;</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;"> det_num_beta</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_beta(walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res</span>
<span style="color: #a020f0;">allocate</span>(matA(beta_num, beta_num))
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (det_num_beta &lt;= 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 &lt;= 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 &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_4
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
LDA = beta_num
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
! <span style="color: #b22222;">Value</span>
matA(1:beta_num,1:beta_num) = <span style="color: #a020f0;">&amp;</span>
det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjugate(context, <span style="color: #a020f0;">&amp;</span>
beta_num, matA, LDA, <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_beta(1, 1, iwalk, idet), <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_beta,1),8), <span style="color: #a020f0;">&amp;</span>
det_l)
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = <span style="color: #a020f0;">&amp;</span>
(1.d0/det_l) * <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_value_beta(iwalk, idet) = det_l
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">deallocate</span>(matA)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta_f</span>
</pre>
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<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span> );
</pre>
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<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
<p class="date">Created: 2023-04-11 Tue 17:18</p>
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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