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<h1 class="title">Molecular Orbitals</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
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<li><a href="#orgf0167fd">1. Context</a>
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<ul>
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<li><a href="#orgc0a49ea">1.1. Data structure</a></li>
<li><a href="#org25bbd56">1.2. Access functions</a>
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<ul>
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<li><a href="#orgb783675">1.2.1. Fortran interfaces</a></li>
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</ul>
</li>
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<li><a href="#org760ae5f">1.3. Initialization functions</a></li>
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</ul>
</li>
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<li><a href="#org79d2fdd">2. Computation</a>
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<ul>
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<li><a href="#org8976af5">2.1. Computation of MOs: values only</a>
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<ul>
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<li><a href="#org1d14b6e">2.1.1. Get</a></li>
<li><a href="#orge3bee1f">2.1.2. Provide</a></li>
<li><a href="#orga902311">2.1.3. Compute</a></li>
<li><a href="#org603034f">2.1.4. HPC version</a></li>
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</ul>
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<li><a href="#orgb9a0759">2.2. Computation of MOs: values, gradient, Laplacian</a>
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<ul>
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<li><a href="#org069d774">2.2.1. Get</a></li>
<li><a href="#orgd5d6c5c">2.2.2. Provide</a></li>
<li><a href="#org2fa73d5">2.2.3. Compute</a></li>
<li><a href="#orgcc33486">2.2.4. HPC version</a></li>
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</ul>
</li>
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<li><a href="#org3ffca74">2.3. Test</a></li>
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</ul>
</li>
</ul>
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<div id="outline-container-orgf0167fd" class="outline-2">
<h2 id="orgf0167fd"><span class="section-number-2">1</span> Context</h2>
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<div class="outline-text-2" id="text-1">
<p>
The following arrays are stored in the context:
</p>
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<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>mo_num</code></td>
<td class="org-left">&#xa0;</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>coefficient</code></td>
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<td class="org-left"><code>[mo_num][ao_num]</code></td>
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<td class="org-left">Orbital coefficients</td>
</tr>
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<tr>
<td class="org-left"><code>coefficient_t</code></td>
<td class="org-left"><code>[ao_num][mo_num]</code></td>
<td class="org-left">Transposed of the Orbital coefficients</td>
</tr>
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</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>
<tbody>
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<tr>
<td class="org-left"><code>mo_value</code></td>
<td class="org-left"><code>[point_num][mo_num]</code></td>
<td class="org-left">Value of the MOs at point positions</td>
</tr>
<tr>
<td class="org-left"><code>mo_value_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of the value of the MOs at point positions</td>
</tr>
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<tr>
<td class="org-left"><code>mo_vgl</code></td>
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<td class="org-left"><code>[point_num][5][mo_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of the MOs at point positions</td>
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</tr>
<tr>
<td class="org-left"><code>mo_vgl_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
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<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at point positions</td>
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</tr>
</tbody>
</table>
</div>
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<div id="outline-container-orgc0a49ea" class="outline-3">
<h3 id="orgc0a49ea"><span class="section-number-3">1.1</span> Data structure</h3>
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<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_mo_basis_struct</span> {
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_vgl</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_value</span>;
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<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_vgl_date</span>;
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<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_value_date</span>;
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<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_mo_basis_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>
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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_init_mo_basis</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_mo_basis</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>;
}
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<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;
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assert (ctx != <span style="color: #008b8b;">NULL</span>);
ctx-&gt;mo_basis.uninitialized = (1 &lt;&lt; 2) - 1;
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
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</div>
</div>
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<div id="outline-container-org25bbd56" class="outline-3">
<h3 id="org25bbd56"><span class="section-number-3">1.2</span> Access functions</h3>
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<div class="outline-text-3" id="text-1-2">
<p>
When all the data for the AOs have been provided, the following
function returns <code>true</code>.
</p>
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
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</pre>
</div>
</div>
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<div id="outline-container-orgb783675" class="outline-4">
<h4 id="orgb783675"><span class="section-number-4">1.2.1</span> Fortran interfaces</h4>
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<div class="outline-text-4" id="text-1-2-1">
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<div class="org-src-container">
<pre class="src src-f90"><span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_mo_basis_mo_num (context, </span><span style="color: #a020f0;">&amp;</span>
mo_num) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_num</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_mo_basis_mo_num</span>
<span style="color: #a020f0;">end interface</span>
<span style="color: #a020f0;">interface</span>
<span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>)<span style="color: #a0522d;"> function qmckl_get_mo_basis_coefficient(context, </span><span style="color: #a020f0;">&amp;</span>
coefficient, size_max) <span style="color: #a020f0;">bind</span>(C)
<span style="color: #a020f0;">use</span>, <span style="color: #a020f0;">intrinsic</span> :: <span style="color: #0000ff;">iso_c_binding</span>
<span style="color: #a020f0;">import</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in) , <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> coefficient(*)</span>
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<span style="color: #228b22;">integer</span> (<span style="color: #008b8b;">c_int64_t</span>) , <span style="color: #a020f0;">intent</span>(in), <span style="color: #a020f0;">value</span> ::<span style="color: #a0522d;"> size_max</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_get_mo_basis_coefficient</span>
<span style="color: #a020f0;">end interface</span>
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</pre>
</div>
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</div>
</div>
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</div>
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<div id="outline-container-org760ae5f" class="outline-3">
<h3 id="org760ae5f"><span class="section-number-3">1.3</span> Initialization functions</h3>
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<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">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_mo_basis_mo_num</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>);
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<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_mo_basis_coefficient</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coefficient</span>);
</pre>
</div>
<p>
When the basis set is completely entered, other data structures are
computed to accelerate the calculations.
</p>
</div>
</div>
</div>
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<div id="outline-container-org79d2fdd" class="outline-2">
<h2 id="org79d2fdd"><span class="section-number-2">2</span> Computation</h2>
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<div class="outline-text-2" id="text-2">
</div>
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<div id="outline-container-org8976af5" class="outline-3">
<h3 id="org8976af5"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
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<div class="outline-text-3" id="text-2-1">
</div>
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<div id="outline-container-org1d14b6e" class="outline-4">
<h4 id="org1d14b6e"><span class="section-number-4">2.1.1</span> Get</h4>
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<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
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<span style="color: #0000ff;">qmckl_get_mo_basis_mo_value</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;">mo_value</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
Uses the given array to compute the values.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_value_inplace</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;">mo_value</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>
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<div id="outline-container-orge3bee1f" class="outline-4">
<h4 id="orge3bee1f"><span class="section-number-4">2.1.2</span> Provide</h4>
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</div>
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<div id="outline-container-orga902311" class="outline-4">
<h4 id="orga902311"><span class="section-number-4">2.1.3</span> Compute</h4>
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<div class="outline-text-4" id="text-2-1-3">
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<table id="orgde63b86" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<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>ao_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of AOs</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>point_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of points</td>
</tr>
<tr>
<td class="org-left"><code>coef_normalized_t</code></td>
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Transpose of the AO to MO transformation matrix</td>
</tr>
<tr>
<td class="org-left"><code>ao_value</code></td>
<td class="org-left"><code>double[point_num][ao_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value of the AOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_value</code></td>
<td class="org-left"><code>double[point_num][mo_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value of the MOs</td>
</tr>
</tbody>
</table>
<p>
The matrix of AO values is very sparse, so we use a sparse-dense
matrix multiplication instead of a dgemm, as exposed in
<a href="https://dx.doi.org/10.1007/978-3-642-38718-0_14">https://dx.doi.org/10.1007/978-3-642-38718-0_14</a>.
</p>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_value_doc_f(context, </span><span style="color: #a020f0;">&amp;</span>
ao_num, mo_num, point_num, <span style="color: #a020f0;">&amp;</span>
coef_normalized_t, ao_value, mo_value) <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;"> ao_num, mo_num</span>
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_value(ao_num,point_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(mo_num,ao_num)</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_value(mo_num,point_num)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> LDA, LDB, LDC</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">.True.</span>) <span style="color: #a020f0;">then</span> ! <span style="color: #b22222;">fast algorithm</span>
<span style="color: #a020f0;">do</span> j=1,point_num
mo_value(:,j) = 0.d0
<span style="color: #a020f0;">do</span> k=1,ao_num
<span style="color: #a020f0;">if</span> (ao_value(k,j) /= 0.d0) <span style="color: #a020f0;">then</span>
c1 = ao_value(k,j)
<span style="color: #a020f0;">do</span> i=1,mo_num
mo_value(i,j) = mo_value(i,j) + coef_normalized_t(i,k) * c1
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end if</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">else</span> ! <span style="color: #b22222;">dgemm</span>
LDA = <span style="color: #a020f0;">size</span>(coef_normalized_t,1)
LDB = <span style="color: #a020f0;">size</span>(ao_value,1)
LDC = <span style="color: #a020f0;">size</span>(mo_value,1)
info = qmckl_dgemm(context,<span style="color: #8b2252;">'N'</span>, <span style="color: #8b2252;">'N'</span>, mo_num, point_num, ao_num, 1.d0, <span style="color: #a020f0;">&amp;</span>
coef_normalized_t, LDA, ao_value, LDB, <span style="color: #a020f0;">&amp;</span>
0.d0, mo_value, LDC)
<span style="color: #a020f0;">end if</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_doc_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_mo_basis_mo_value</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_mo_basis_mo_value_doc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</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_mo_basis_mo_value</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
{
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
<span style="color: #483d8b;">#else</span>
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_value, mo_value);
<span style="color: #483d8b;">#endif</span>
}
</pre>
</div>
</div>
</div>
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<div id="outline-container-org603034f" class="outline-4">
<h4 id="org603034f"><span class="section-number-4">2.1.4</span> HPC version</h4>
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<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_hpc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> );
<span style="color: #483d8b;">#endif</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_value_hpc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_value</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_value</span> )
{
assert (context != QMCKL_NULL_CONTEXT);
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint &lt; point_num ; ++ipoint) {
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &amp;(mo_value[ipoint*mo_num]);
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &amp;(ao_value[ipoint*ao_num]);
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = 0.;
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k&lt;ao_num ; ++k) {
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
idx[nidx] = k;
av1[nidx] = avgl1[k];
++nidx;
}
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
<span style="color: #a020f0;">for</span> (n=0 ; n &lt; nidx-4 ; n+=4) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + idx[n ]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coef_normalized_t + idx[n+1]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coef_normalized_t + idx[n+2]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coef_normalized_t + idx[n+3]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;">#pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
}
}
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n0</span> = n &lt; 0 ? 0 : n;
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n0 ; m &lt; nidx ; m+=1) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[m]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] += ck[i] * a1;
}
}
}
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
<span style="color: #483d8b;">#endif</span>
</pre>
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</div>
</div>
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<div id="outline-container-orgb9a0759" class="outline-3">
<h3 id="orgb9a0759"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
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</div>
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<h4 id="org069d774"><span class="section-number-4">2.2.1</span> Get</h4>
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
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<span style="color: #0000ff;">qmckl_get_mo_basis_mo_vgl</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;">mo_vgl</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
</pre>
</div>
<p>
Uses the given array to compute the VGL.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_get_mo_basis_mo_vgl_inplace</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;">mo_vgl</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
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</pre>
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<h4 id="orgd5d6c5c"><span class="section-number-4">2.2.2</span> Provide</h4>
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<h4 id="org2fa73d5"><span class="section-number-4">2.2.3</span> Compute</h4>
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<div class="outline-text-4" id="text-2-2-3">
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<table id="org8141bf8" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
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<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>
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<tbody>
<tr>
<td class="org-left"><code>context</code></td>
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<td class="org-left"><code>qmckl_context</code></td>
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<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>ao_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
<td class="org-left">Number of AOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
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<td class="org-left"><code>point_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of points</td>
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</tr>
<tr>
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<td class="org-left"><code>coef_normalized_t</code></td>
<td class="org-left"><code>double[mo_num][ao_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Transpose of the AO to MO transformation matrix</td>
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</tr>
<tr>
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<td class="org-left"><code>ao_vgl</code></td>
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
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<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
</tr>
<tr>
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<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>double[point_num][5][mo_num]</code></td>
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<td class="org-left">out</td>
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
</tr>
</tbody>
</table>
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<p>
The matrix of AO values is very sparse, so we use a sparse-dense
matrix multiplication instead of a dgemm, as exposed in
<a href="https://dx.doi.org/10.1007/978-3-642-38718-0_14">https://dx.doi.org/10.1007/978-3-642-38718-0_14</a>.
</p>
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_vgl_doc_f(context, </span><span style="color: #a020f0;">&amp;</span>
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ao_num, mo_num, point_num, <span style="color: #a020f0;">&amp;</span>
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coef_normalized_t, ao_vgl, mo_vgl) <span style="color: #a020f0;">&amp;</span>
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<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;"> ao_num, mo_num</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> point_num</span>
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(mo_num,ao_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,5,point_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> LDA, LDB, LDC</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (<span style="color: #a020f0;">.True.</span>) <span style="color: #a020f0;">then</span> ! <span style="color: #b22222;">fast algorithm</span>
<span style="color: #a020f0;">do</span> j=1,point_num
mo_vgl(:,:,j) = 0.d0
<span style="color: #a020f0;">do</span> k=1,ao_num
<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) /= 0.d0) <span style="color: #a020f0;">then</span>
c1 = ao_vgl(k,1,j)
c2 = ao_vgl(k,2,j)
c3 = ao_vgl(k,3,j)
c4 = ao_vgl(k,4,j)
c5 = ao_vgl(k,5,j)
<span style="color: #a020f0;">do</span> i=1,mo_num
mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end if</span>
<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">else</span> ! <span style="color: #b22222;">dgemm</span>
LDA = <span style="color: #a020f0;">size</span>(coef_normalized_t,1)
LDB = <span style="color: #a020f0;">size</span>(ao_vgl,1)
LDC = <span style="color: #a020f0;">size</span>(mo_vgl,1)
info = qmckl_dgemm(context,<span style="color: #8b2252;">'N'</span>, <span style="color: #8b2252;">'N'</span>, mo_num, point_num*5_8, ao_num*1_8, 1.d0, <span style="color: #a020f0;">&amp;</span>
coef_normalized_t, LDA, ao_vgl, LDB, <span style="color: #a020f0;">&amp;</span>
0.d0, mo_vgl, LDC)
<span style="color: #a020f0;">end if</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_doc_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_mo_basis_mo_vgl</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
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</pre>
</div>
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_doc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
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</pre>
</div>
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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_mo_basis_mo_vgl</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
{
<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
<span style="color: #483d8b;">#else</span>
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
<span style="color: #483d8b;">#endif</span>
}
</pre>
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</div>
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<div id="outline-container-orgcc33486" class="outline-4">
<h4 id="orgcc33486"><span class="section-number-4">2.2.4</span> HPC version</h4>
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<div class="outline-text-4" id="text-2-2-4">
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<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_hpc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
<span style="color: #483d8b;">#endif</span>
</pre>
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</div>
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<div class="org-src-container">
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
<span style="color: #228b22;">qmckl_exit_code</span>
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_hpc</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;">ao_num</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;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coef_normalized_t</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ao_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
{
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assert (context != QMCKL_NULL_CONTEXT);
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<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint &lt; point_num ; ++ipoint) {
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl1</span> = &amp;(mo_vgl[ipoint*5*mo_num]);
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl2</span> = vgl1 + mo_num;
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl3</span> = vgl1 + (mo_num &lt;&lt; 1);
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl4</span> = vgl1 + (mo_num &lt;&lt; 1) + mo_num;
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">vgl5</span> = vgl1 + (mo_num &lt;&lt; 2);
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl1</span> = &amp;(ao_vgl[ipoint*5*ao_num]);
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl2</span> = avgl1 + ao_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl3</span> = avgl1 + (ao_num &lt;&lt; 1);
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl4</span> = avgl1 + (ao_num &lt;&lt; 1) + ao_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">avgl5</span> = avgl1 + (ao_num &lt;&lt; 2);
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = 0.;
vgl2[i] = 0.;
vgl3[i] = 0.;
vgl4[i] = 0.;
vgl5[i] = 0.;
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av2</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av3</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av4</span>[ao_num];
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av5</span>[ao_num];
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k&lt;ao_num ; ++k) {
<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
idx[nidx] = k;
av1[nidx] = avgl1[k];
av2[nidx] = avgl2[k];
av3[nidx] = avgl3[k];
av4[nidx] = avgl4[k];
av5[nidx] = avgl5[k];
++nidx;
}
}
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
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<span style="color: #a020f0;">for</span> (n=0 ; n &lt; nidx-4 ; n+=4) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + idx[n ]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck2</span> = coef_normalized_t + idx[n+1]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck3</span> = coef_normalized_t + idx[n+2]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck4</span> = coef_normalized_t + idx[n+3]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a12</span> = av2[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a22</span> = av2[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a32</span> = av2[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a42</span> = av2[n+3];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a13</span> = av3[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a23</span> = av3[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a33</span> = av3[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a43</span> = av3[n+3];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a14</span> = av4[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a24</span> = av4[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a34</span> = av4[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a44</span> = av4[n+3];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a15</span> = av5[n ];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a25</span> = av5[n+1];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a35</span> = av5[n+2];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a45</span> = av5[n+3];
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;">#pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
vgl3[i] = vgl3[i] + ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
vgl4[i] = vgl4[i] + ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
vgl5[i] = vgl5[i] + ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
}
}
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n0</span> = n &lt; 0 ? 0 : n;
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<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n0 ; m &lt; nidx ; m+=1) {
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[m]*mo_num;
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[m];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a2</span> = av2[m];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a3</span> = av3[m];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[m];
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[m];
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<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
<span style="color: #483d8b;"> #pragma</span> omp simd
<span style="color: #483d8b;">#endif</span>
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i&lt;mo_num ; ++i) {
vgl1[i] += ck[i] * a1;
vgl2[i] += ck[i] * a2;
vgl3[i] += ck[i] * a3;
vgl4[i] += ck[i] * a4;
vgl5[i] += ck[i] * a5;
}
}
}
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
<span style="color: #483d8b;">#endif</span>
</pre>
</div>
</div>
</div>
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</div>
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<div id="outline-container-org3ffca74" class="outline-3">
<h3 id="org3ffca74"><span class="section-number-3">2.3</span> Test</h3>
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</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2022-06-15 Wed 14:21</p>
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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