2021-10-06 09:32:18 +02:00
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2022-01-06 19:03:00 +01:00
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2021-10-06 09:32:18 +02:00
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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section 4, provided you include this license notice and a URL
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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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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2022-01-06 19:03:00 +01:00
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<li><a href="#org754b342">1. Context</a>
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2021-10-06 09:32:18 +02:00
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<ul>
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2022-01-06 19:03:00 +01:00
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<li><a href="#org0dab27d">1.1. Data structure</a></li>
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<li><a href="#org787a8bf">1.2. Access functions</a></li>
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<li><a href="#org476a99f">1.3. Initialization functions</a></li>
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2021-10-06 09:32:18 +02:00
|
|
|
</ul>
|
|
|
|
</li>
|
2022-01-06 19:03:00 +01:00
|
|
|
<li><a href="#org0d00a46">2. Computation</a>
|
2021-10-06 09:32:18 +02:00
|
|
|
<ul>
|
2022-01-06 19:03:00 +01:00
|
|
|
<li><a href="#org4c9eb6e">2.1. Computation of MOs</a>
|
2021-10-06 09:32:18 +02:00
|
|
|
<ul>
|
2022-01-06 19:03:00 +01:00
|
|
|
<li><a href="#org8c78e40">2.1.1. Get</a></li>
|
|
|
|
<li><a href="#org56b7015">2.1.2. Provide</a></li>
|
|
|
|
<li><a href="#org5975bdc">2.1.3. Compute</a></li>
|
|
|
|
<li><a href="#orgb0c630f">2.1.4. Test</a></li>
|
2021-10-06 09:32:18 +02:00
|
|
|
</ul>
|
|
|
|
</li>
|
|
|
|
</ul>
|
|
|
|
</li>
|
|
|
|
</ul>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org754b342" class="outline-2">
|
|
|
|
<h2 id="org754b342"><span class="section-number-2">1</span> Context</h2>
|
2021-10-06 09:32:18 +02:00
|
|
|
<div class="outline-text-2" id="text-1">
|
|
|
|
<p>
|
|
|
|
The following arrays are stored in the context:
|
|
|
|
</p>
|
|
|
|
|
2021-11-17 14:09:00 +01:00
|
|
|
|
2021-10-06 09:32:18 +02:00
|
|
|
<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"> </td>
|
|
|
|
<td class="org-left">Number of MOs</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>coefficient</code></td>
|
2021-10-14 19:50:49 +02:00
|
|
|
<td class="org-left"><code>[mo_num][ao_num]</code></td>
|
2021-10-06 09:32:18 +02:00
|
|
|
<td class="org-left">Orbital coefficients</td>
|
|
|
|
</tr>
|
|
|
|
</tbody>
|
|
|
|
</table>
|
|
|
|
|
|
|
|
<p>
|
|
|
|
Computed data:
|
|
|
|
</p>
|
|
|
|
|
|
|
|
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
</colgroup>
|
|
|
|
<tbody>
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>mo_vgl</code></td>
|
2021-10-11 22:44:29 +02:00
|
|
|
<td class="org-left"><code>[5][elec_num][mo_num]</code></td>
|
2021-10-06 09:32:18 +02:00
|
|
|
<td class="org-left">Value, gradients, Laplacian of the MOs at electron positions</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>mo_vgl_date</code></td>
|
|
|
|
<td class="org-left"><code>uint64_t</code></td>
|
|
|
|
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
|
|
|
|
</tr>
|
|
|
|
</tbody>
|
|
|
|
</table>
|
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org0dab27d" class="outline-3">
|
|
|
|
<h3 id="org0dab27d"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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: #a0522d;">coefficient</span>;
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">mo_vgl</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_vgl_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>
|
2021-11-17 14:09:00 +01:00
|
|
|
|
|
|
|
<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>* <span style="color: #a020f0;">const</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>
|
2021-10-06 09:32:18 +02:00
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org787a8bf" class="outline-3">
|
|
|
|
<h3 id="org787a8bf"><span class="section-number-3">1.2</span> Access functions</h3>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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">
|
2021-10-14 19:50:49 +02:00
|
|
|
<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>);
|
2021-10-06 09:32:18 +02:00
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org476a99f" class="outline-3">
|
|
|
|
<h3 id="org476a99f"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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">
|
2021-10-14 19:50:49 +02:00
|
|
|
<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>);
|
2021-10-06 09:32:18 +02:00
|
|
|
<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>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org0d00a46" class="outline-2">
|
|
|
|
<h2 id="org0d00a46"><span class="section-number-2">2</span> Computation</h2>
|
2021-10-06 09:32:18 +02:00
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
</div>
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org4c9eb6e" class="outline-3">
|
|
|
|
<h3 id="org4c9eb6e"><span class="section-number-3">2.1</span> Computation of MOs</h3>
|
2021-10-06 09:32:18 +02:00
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
</div>
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org8c78e40" class="outline-4">
|
|
|
|
<h4 id="org8c78e40"><span class="section-number-4">2.1.1</span> Get</h4>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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_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>);
|
|
|
|
</pre>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org56b7015" class="outline-4">
|
|
|
|
<h4 id="org56b7015"><span class="section-number-4">2.1.2</span> Provide</h4>
|
2021-10-06 09:32:18 +02:00
|
|
|
</div>
|
|
|
|
|
2022-01-06 19:03:00 +01:00
|
|
|
<div id="outline-container-org5975bdc" class="outline-4">
|
|
|
|
<h4 id="org5975bdc"><span class="section-number-4">2.1.3</span> Compute</h4>
|
2021-10-06 09:32:18 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-3">
|
2022-01-06 19:03:00 +01:00
|
|
|
<table id="orgc04ac7d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-10-06 09:32:18 +02:00
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
</colgroup>
|
|
|
|
<tbody>
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
|
|
<td class="org-left"><code>context</code></td>
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
<td class="org-left"><code>ao_num</code></td>
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
<td class="org-left">Number of AOs</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
<td class="org-left"><code>mo_num</code></td>
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
<td class="org-left">Number of MOs</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
<td class="org-left"><code>elec_num</code></td>
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
<td class="org-left"><code>coef_normalized[mo_num][ao_num]</code></td>
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
<td class="org-left">AO to MO transformation matrix</td>
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
<td class="org-left"><code>double</code></td>
|
2021-10-11 22:44:29 +02:00
|
|
|
<td class="org-left"><code>ao_vgl[5][elec_num][ao_num]</code></td>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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>double</code></td>
|
2021-10-11 22:44:29 +02:00
|
|
|
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
2021-10-06 09:32:18 +02:00
|
|
|
<td class="org-left">out</td>
|
|
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
|
|
</tr>
|
|
|
|
</tbody>
|
|
|
|
</table>
|
|
|
|
|
2021-11-17 14:09:00 +01:00
|
|
|
|
2021-10-06 09:32:18 +02:00
|
|
|
<div class="org-src-container">
|
2021-10-14 19:50:49 +02:00
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_vgl_f(context, </span><span style="color: #a020f0;">&</span>
|
2021-10-11 22:44:29 +02:00
|
|
|
ao_num, mo_num, elec_num, <span style="color: #a020f0;">&</span>
|
2021-10-06 09:32:18 +02:00
|
|
|
coef_normalized, 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>
|
|
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<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;"> elec_num</span>
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2021-10-11 22:44:29 +02:00
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,elec_num,5)</span>
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2021-10-06 09:32:18 +02:00
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized(ao_num,mo_num)</span>
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2021-10-11 22:44:29 +02:00
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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,elec_num,5)</span>
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2022-01-06 18:56:24 +01:00
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<span style="color: #228b22;">character</span> ::<span style="color: #a0522d;"> TransA, TransB</span>
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2021-11-17 14:09:00 +01:00
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<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> mo_vgl_big</span>
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<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> ao_vgl_big</span>
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!<span style="color: #b22222;">double precision,dimension(:,:),allocatable :: coef_trans</span>
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!<span style="color: #b22222;">double precision,dimension(:),allocatable :: coef_all</span>
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2021-10-06 09:32:18 +02:00
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> alpha, beta</span>
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<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> info_qmckl_dgemm_value</span>
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2021-11-17 14:09:00 +01:00
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> M, N, K, LDA, LDB, LDC, i,j, idx</span>
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2021-10-06 09:32:18 +02:00
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> inucl, iprim, iwalk, ielec, ishell</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> x, y, z, two_a, ar2, r2, v, cutoff</span>
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2021-11-17 14:09:00 +01:00
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<span style="color: #a020f0;">allocate</span>(mo_vgl_big(mo_num,elec_num*5))
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<span style="color: #a020f0;">allocate</span>(ao_vgl_big(ao_num,elec_num*5))
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!<span style="color: #b22222;">allocate(coef_all(mo_num*ao_num))</span>
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!<span style="color: #b22222;">allocate(coef_trans(mo_num,ao_num))</span>
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2022-01-06 18:56:24 +01:00
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TransA = <span style="color: #8b2252;">'T'</span>
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TransB = <span style="color: #8b2252;">'N'</span>
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2021-10-06 09:32:18 +02:00
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alpha = 1.0d0
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beta = 0.0d0
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info = QMCKL_SUCCESS
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info_qmckl_dgemm_value = QMCKL_SUCCESS
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! <span style="color: #b22222;">Don't compute exponentials when the result will be almost zero.</span>
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! <span style="color: #b22222;">TODO : Use numerical precision here</span>
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cutoff = -dlog(1.d-15)
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2021-11-17 14:09:00 +01:00
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M = mo_num
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N = elec_num*5
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2021-10-06 09:32:18 +02:00
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K = ao_num * 1_8
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2021-11-17 14:09:00 +01:00
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LDA = <span style="color: #a020f0;">size</span>(coef_normalized,1)
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idx = 0
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!<span style="color: #b22222;">do j = 1,ao_num</span>
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!<span style="color: #b22222;">do i = 1,mo_num</span>
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! <span style="color: #b22222;">idx = idx + 1</span>
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! <span style="color: #b22222;">coef_all(idx) = coef_normalized(i,j)</span>
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!<span style="color: #b22222;">end do</span>
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!<span style="color: #b22222;">end do</span>
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!<span style="color: #b22222;">idx = 0</span>
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!<span style="color: #b22222;">do j = 1,mo_num</span>
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!<span style="color: #b22222;">do i = 1,ao_num</span>
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! <span style="color: #b22222;">idx = idx + 1</span>
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! <span style="color: #b22222;">coef_trans(j,i) = coef_all(idx)</span>
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!<span style="color: #b22222;">end do</span>
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!<span style="color: #b22222;">end do</span>
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ao_vgl_big = <span style="color: #a020f0;">reshape</span>(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
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LDB = <span style="color: #a020f0;">size</span>(ao_vgl_big,1)
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LDC = <span style="color: #a020f0;">size</span>(mo_vgl_big,1)
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info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, <span style="color: #a020f0;">&</span>
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coef_normalized,<span style="color: #a020f0;">size</span>(coef_normalized,1)*1_8, <span style="color: #a020f0;">&</span>
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ao_vgl_big, <span style="color: #a020f0;">size</span>(ao_vgl_big,1)*1_8, <span style="color: #a020f0;">&</span>
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beta, <span style="color: #a020f0;">&</span>
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mo_vgl_big,LDC)
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mo_vgl = <span style="color: #a020f0;">reshape</span>(mo_vgl_big,(/mo_num,elec_num,5_8/))
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<span style="color: #a020f0;">deallocate</span>(mo_vgl_big)
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<span style="color: #a020f0;">deallocate</span>(ao_vgl_big)
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2021-10-06 09:32:18 +02:00
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2021-10-14 19:50:49 +02:00
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_vgl_f</span>
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2021-10-06 09:32:18 +02:00
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</pre>
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</div>
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<div class="org-src-container">
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2021-10-14 19:50:49 +02:00
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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_vgl</span> (
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2022-01-06 02:30:32 +01:00
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ao_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">coef_normalized</span>* <span style="color: #228b22;">double</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ao_vgl</span>* <span style="color: #228b22;">double</span>,
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<span style="color: #228b22;">mo_vgl</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
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2021-10-06 09:32:18 +02:00
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</pre>
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</div>
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</div>
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</div>
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2022-01-06 19:03:00 +01:00
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<div id="outline-container-orgb0c630f" class="outline-4">
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<h4 id="orgb0c630f"><span class="section-number-4">2.1.4</span> Test</h4>
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2021-10-06 09:32:18 +02:00
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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2022-01-06 19:03:00 +01:00
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<p class="date">Created: 2022-01-06 Thu 18:02</p>
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2021-10-06 09:32:18 +02:00
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<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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