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</head>
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Molecular Orbitals</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#orgdf950d0">1. Context</a>
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<ul>
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<li><a href="#orgfe404af">1.1. Data structure</a></li>
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<li><a href="#orgbbf80b5">1.2. Initialization functions</a></li>
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<li><a href="#org8a984ee">1.3. Access functions</a>
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<ul>
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<li><a href="#org83f5537">1.3.1. Fortran interfaces</a></li>
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</ul>
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</li>
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<li><a href="#org0455ec5">1.4. Update</a>
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<ul>
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<li><a href="#org4084507">1.4.1. Fortran interface</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li><a href="#org65a556c">2. Computation</a>
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<ul>
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<li><a href="#org3fa043f">2.1. Computation of MOs: values only</a>
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<ul>
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<li><a href="#orgcd581b4">2.1.1. Get</a></li>
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<li><a href="#orgdc476e4">2.1.2. Provide</a></li>
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<li><a href="#orgbf468d4">2.1.3. Compute</a></li>
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<li><a href="#org1779827">2.1.4. HPC version</a></li>
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</ul>
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</li>
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<li><a href="#org1de30ce">2.2. Computation of MOs: values, gradient, Laplacian</a>
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<ul>
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<li><a href="#orgd649be3">2.2.1. Get</a></li>
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<li><a href="#org3a732aa">2.2.2. Provide</a></li>
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<li><a href="#orga972b91">2.2.3. Compute</a></li>
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<li><a href="#orga8c794f">2.2.4. HPC version</a></li>
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</ul>
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</li>
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<li><a href="#orgc953c1b">2.3. Test</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orgdf950d0" class="outline-2">
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<h2 id="orgdf950d0"><span class="section-number-2">1</span> Context</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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The following arrays are stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<tbody>
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<td class="org-left"><code>mo_num</code></td>
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<td class="org-left"> </td>
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<td class="org-left">Number of MOs</td>
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</tr>
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<tr>
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<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">MO coefficients</td>
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</tr>
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<tr>
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<td class="org-left"><code>coefficient_t</code></td>
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<td class="org-left"><code>[ao_num][mo_num]</code></td>
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<td class="org-left">Transposed of the Orbital coefficients</td>
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</tr>
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</tbody>
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</table>
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<p>
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Computed data:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left"><code>mo_value</code></td>
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<td class="org-left"><code>[point_num][mo_num]</code></td>
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<td class="org-left">Value of the MOs at point positions</td>
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</tr>
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<tr>
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<td class="org-left"><code>mo_value_date</code></td>
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<td class="org-left"><code>uint64_t</code></td>
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<td class="org-left">Late modification date of the value of the MOs at point positions</td>
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</tr>
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<tr>
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<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>
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<td class="org-left">Value, gradients, Laplacian of the MOs at point positions</td>
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</tr>
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<tr>
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<td class="org-left"><code>mo_vgl_date</code></td>
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<td class="org-left"><code>uint64_t</code></td>
|
|
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at point positions</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfe404af" class="outline-3">
|
|
<h3 id="orgfe404af"><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_mo_basis_struct</span> {
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
|
<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>;
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_vgl</span>;
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_value</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_vgl_date</span>;
|
|
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_value_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_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>
|
|
|
|
<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>;
|
|
}
|
|
|
|
<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->mo_basis.uninitialized = (1 << 2) - 1;
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbbf80b5" class="outline-3">
|
|
<h3 id="orgbbf80b5"><span class="section-number-3">1.2</span> Initialization functions</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<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_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>);
|
|
<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 id="outline-container-org8a984ee" class="outline-3">
|
|
<h3 id="org8a984ee"><span class="section-number-3">1.3</span> Access functions</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
When all the data for the AOs 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_mo_basis_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 id="outline-container-org83f5537" class="outline-4">
|
|
<h4 id="org83f5537"><span class="section-number-4">1.3.1</span> Fortran interfaces</h4>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0455ec5" class="outline-3">
|
|
<h3 id="org0455ec5"><span class="section-number-3">1.4</span> Update</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<p>
|
|
Useless MOs can be removed, for instance virtual MOs in a single
|
|
determinant calculation.
|
|
</p>
|
|
|
|
<p>
|
|
To select a subset of MOs that will be kept, create an array of
|
|
integers of size <code>mo_num</code>. If the integer is zero, the MO is dropped,
|
|
otherwise it is kept.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_mo_basis_select_mo</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;">int32_t</span>* <span style="color: #a0522d;">keep</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 id="outline-container-org4084507" class="outline-4">
|
|
<h4 id="org4084507"><span class="section-number-4">1.4.1</span> Fortran interface</h4>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org65a556c" class="outline-2">
|
|
<h2 id="org65a556c"><span class="section-number-2">2</span> Computation</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org3fa043f" class="outline-3">
|
|
<h3 id="org3fa043f"><span class="section-number-3">2.1</span> Computation of MOs: values only</h3>
|
|
<div class="outline-text-3" id="text-2-1">
|
|
</div>
|
|
<div id="outline-container-orgcd581b4" class="outline-4">
|
|
<h4 id="orgcd581b4"><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_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>
|
|
|
|
<div id="outline-container-orgdc476e4" class="outline-4">
|
|
<h4 id="orgdc476e4"><span class="section-number-4">2.1.2</span> Provide</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_value</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_provide_mo_basis_mo_value</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> = QMCKL_SUCCESS;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</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>);
|
|
|
|
<span style="color: #a020f0;">if</span> (!ctx->mo_basis.provided) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_NOT_PROVIDED,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Compute if necessary </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->point.date > ctx->mo_basis.mo_value_date) {
|
|
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = ctx->mo_basis.mo_num * ctx->point.num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_value != <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info_test</span> = qmckl_memory_info_struct_zero;
|
|
rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_value, &mem_info_test);
|
|
|
|
/* <span style="color: #b22222;">if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the</span>
|
|
<span style="color: #b22222;"> memory was not allocated with qmckl_malloc </span>*/
|
|
|
|
<span style="color: #a020f0;">if</span> ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
|
|
rc = qmckl_free(context, ctx->mo_basis.mo_value);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
ctx->mo_basis.mo_value = <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Allocate array </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_value == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_value</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (mo_value == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_mo_basis_mo_value"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
ctx->mo_basis.mo_value = mo_value;
|
|
}
|
|
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
ctx->mo_basis.mo_value_date = ctx->date;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbf468d4" class="outline-4">
|
|
<h4 id="orgbf468d4"><span class="section-number-4">2.1.3</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
<table id="orgc9839dc" 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>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>coefficient_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;">&</span>
|
|
ao_num, mo_num, point_num, <span style="color: #a020f0;">&</span>
|
|
coefficient_t, ao_value, mo_value) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> 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;"> coefficient_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
|
|
c1 = ao_value(k,j)
|
|
<span style="color: #a020f0;">if</span> (c1 /= 0.d0) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">do</span> i=1,mo_num
|
|
mo_value(i,j) = mo_value(i,j) + coefficient_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 for checking</span>
|
|
|
|
LDA = <span style="color: #a020f0;">size</span>(coefficient_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;">&</span>
|
|
coefficient_t, LDA, ao_value, LDB, <span style="color: #a020f0;">&</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;">coefficient_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;">coefficient_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;">coefficient_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, coefficient_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, coefficient_t, ao_value, mo_value);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1779827" class="outline-4">
|
|
<h4 id="org1779827"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-2-1-4">
|
|
<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;">coefficient_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;">coefficient_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 < 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> = &(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> = &(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<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<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>=0;
|
|
|
|
<span style="color: #a020f0;">for</span> (n=0 ; n < 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> = coefficient_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> = coefficient_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> = coefficient_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> = coefficient_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<mo_num ; ++i) {
|
|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < 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> = coefficient_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<mo_num ; ++i) {
|
|
vgl1[i] += ck[i] * a1;
|
|
}
|
|
}
|
|
}
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org1de30ce" class="outline-3">
|
|
<h3 id="org1de30ce"><span class="section-number-3">2.2</span> Computation of MOs: values, gradient, Laplacian</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
</div>
|
|
<div id="outline-container-orgd649be3" class="outline-4">
|
|
<h4 id="orgd649be3"><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_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>);
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3a732aa" class="outline-4">
|
|
<h4 id="org3a732aa"><span class="section-number-4">2.2.2</span> Provide</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_provide_mo_basis_mo_vgl</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_provide_mo_basis_mo_vgl</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>)
|
|
{
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span> = QMCKL_SUCCESS;
|
|
|
|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_CONTEXT,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</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>);
|
|
|
|
<span style="color: #a020f0;">if</span> (!ctx->mo_basis.provided) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_NOT_PROVIDED,
|
|
<span style="color: #8b2252;">"qmckl_provide_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Compute if necessary </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->point.date > ctx->mo_basis.mo_vgl_date) {
|
|
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = 5 * ctx->mo_basis.mo_num * ctx->point.num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_vgl != <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info_test</span> = qmckl_memory_info_struct_zero;
|
|
rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_vgl, &mem_info_test);
|
|
|
|
/* <span style="color: #b22222;">if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the</span>
|
|
<span style="color: #b22222;"> memory was not allocated with qmckl_malloc </span>*/
|
|
|
|
<span style="color: #a020f0;">if</span> ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
|
|
rc = qmckl_free(context, ctx->mo_basis.mo_vgl);
|
|
assert (rc == QMCKL_SUCCESS);
|
|
ctx->mo_basis.mo_vgl = <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Allocate array </span>*/
|
|
<span style="color: #a020f0;">if</span> (ctx->mo_basis.mo_vgl == <span style="color: #008b8b;">NULL</span>) {
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (mo_vgl == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_mo_basis_mo_vgl"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
ctx->mo_basis.mo_vgl = mo_vgl;
|
|
}
|
|
|
|
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
ctx->mo_basis.mo_vgl_date = ctx->date;
|
|
}
|
|
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga972b91" class="outline-4">
|
|
<h4 id="orga972b91"><span class="section-number-4">2.2.3</span> Compute</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<table id="orga5830b1" 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>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>coefficient_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_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
|
|
<td class="org-left">in</td>
|
|
<td class="org-left">Value, gradients and Laplacian of the AOs</td>
|
|
</tr>
|
|
|
|
<tr>
|
|
<td class="org-left"><code>mo_vgl</code></td>
|
|
<td class="org-left"><code>double[point_num][5][mo_num]</code></td>
|
|
<td class="org-left">out</td>
|
|
<td class="org-left">Value, gradients and Laplacian 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_vgl_doc_f(context, </span><span style="color: #a020f0;">&</span>
|
|
ao_num, mo_num, point_num, <span style="color: #a020f0;">&</span>
|
|
coefficient_t, ao_vgl, mo_vgl) <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> 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_vgl(ao_num,5,point_num)</span>
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coefficient_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_vgl(mo_num,5,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: #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) + coefficient_t(i,k) * c1
|
|
mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
|
|
mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
|
|
mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
|
|
mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_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>
|
|
<span style="color: #a020f0;">end do</span>
|
|
info = QMCKL_SUCCESS
|
|
|
|
! <span style="color: #b22222;">info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &</span>
|
|
! <span style="color: #b22222;">coefficient_t, int(size(coefficient_t,1),8), &</span>
|
|
! <span style="color: #b22222;">ao_vgl, int(size(ao_vgl,1),8), 0.d0, &</span>
|
|
! <span style="color: #b22222;">mo_vgl, int(size(mo_vgl,1),8))</span>
|
|
|
|
<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;">coefficient_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> );
|
|
</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_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;">coefficient_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> );
|
|
</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;">coefficient_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, coefficient_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, coefficient_t, ao_vgl, mo_vgl);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga8c794f" class="outline-4">
|
|
<h4 id="orga8c794f"><span class="section-number-4">2.2.4</span> HPC version</h4>
|
|
<div class="outline-text-4" id="text-2-2-4">
|
|
<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;">coefficient_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>
|
|
</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_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;">coefficient_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> )
|
|
{
|
|
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 < 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> = &(mo_vgl[ipoint*5*mo_num]);
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<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;
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<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 << 1);
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<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 << 1) + mo_num;
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<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 << 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> = &(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;
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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;">avgl3</span> = avgl1 + (ao_num << 1);
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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;">avgl4</span> = avgl1 + (ao_num << 1) + 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;">avgl5</span> = avgl1 + (ao_num << 2);
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<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
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vgl1[i] = 0.;
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vgl2[i] = 0.;
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vgl3[i] = 0.;
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vgl4[i] = 0.;
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vgl5[i] = 0.;
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}
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nidx</span>=0;
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">idx</span>[ao_num];
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av1</span>[ao_num];
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av2</span>[ao_num];
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av3</span>[ao_num];
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av4</span>[ao_num];
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">av5</span>[ao_num];
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<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span>=0 ; k<ao_num ; ++k) {
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<span style="color: #a020f0;">if</span> (avgl1[k] != 0.) {
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idx[nidx] = k;
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av1[nidx] = avgl1[k];
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av2[nidx] = avgl2[k];
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av3[nidx] = avgl3[k];
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av4[nidx] = avgl4[k];
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av5[nidx] = avgl5[k];
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++nidx;
|
|
}
|
|
}
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=0;
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<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
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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;">ck1</span> = coefficient_t + idx[n ]*mo_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;">ck2</span> = coefficient_t + idx[n+1]*mo_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;">ck3</span> = coefficient_t + idx[n+2]*mo_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;">ck4</span> = coefficient_t + idx[n+3]*mo_num;
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a11</span> = av1[n ];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a21</span> = av1[n+1];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a31</span> = av1[n+2];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a41</span> = av1[n+3];
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|
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a12</span> = av2[n ];
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a22</span> = av2[n+1];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a32</span> = av2[n+2];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a42</span> = av2[n+3];
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|
|
|
<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<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;
|
|
}
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">m</span>=n ; m < 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> = coefficient_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];
|
|
|
|
<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<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>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc953c1b" class="outline-3">
|
|
<h3 id="orgc953c1b"><span class="section-number-3">2.3</span> Test</h3>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2022-10-11 Tue 07:41</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|