2021-10-06 09:32:18 +02:00
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2022-03-28 18:38:55 +02:00
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2021-10-06 09:32:18 +02:00
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* JavaScript code in org-info.js.
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*
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* Copyright (C) 2012-2019 Free Software Foundation, Inc.
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*
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*
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* The JavaScript code in this tag is free software: you can
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* redistribute it and/or modify it under the terms of the GNU
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* General Public License (GNU GPL) as published by the Free Software
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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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*
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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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* through which recipients can access the Corresponding Source.
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*
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* @licend The above is the entire license notice
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* for the JavaScript code in org-info.js.
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*
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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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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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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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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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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<script type="text/javascript">
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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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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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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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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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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</script>
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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="#orgb1163c3">1. Context</a>
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<ul>
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<li><a href="#org9ded084">1.1. Data structure</a></li>
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<li><a href="#org1e6e348">1.2. Access functions</a></li>
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<li><a href="#org646bc5b">1.3. Initialization functions</a></li>
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</ul>
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</li>
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<li><a href="#orgad4baec">2. Computation</a>
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<ul>
|
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<li><a href="#org70b8a2b">2.1. Computation of MOs</a>
|
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<ul>
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<li><a href="#org7385cac">2.1.1. Get</a></li>
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<li><a href="#org3f8c3e0">2.1.2. Provide</a></li>
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<li><a href="#org3d55866">2.1.3. Compute</a></li>
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<li><a href="#org174867f">2.1.4. HPC version</a></li>
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<li><a href="#org239f351">2.1.5. Test</a></li>
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</li>
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</div>
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2022-03-28 18:38:55 +02:00
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<div id="outline-container-orgb1163c3" class="outline-2">
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<h2 id="orgb1163c3"><span class="section-number-2">1</span> Context</h2>
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2021-10-06 09:32:18 +02:00
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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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2021-11-17 14:09:00 +01:00
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2021-10-06 09:32:18 +02:00
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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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</colgroup>
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<tbody>
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<tr>
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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">Orbital 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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<tbody>
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<tr>
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<td class="org-left"><code>mo_vgl</code></td>
|
2022-02-11 16:09:26 +01:00
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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>
|
2021-10-06 09:32:18 +02:00
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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>
|
2022-02-11 16:09:26 +01:00
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<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at point positions</td>
|
2021-10-06 09:32:18 +02:00
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</tr>
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</tbody>
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</table>
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</div>
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2022-03-28 18:38:55 +02:00
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<div id="outline-container-org9ded084" class="outline-3">
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<h3 id="org9ded084"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-10-06 09:32:18 +02:00
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<div class="outline-text-3" id="text-1-1">
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<div class="org-src-container">
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<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> {
|
2022-01-17 16:13:34 +01:00
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
2022-03-28 17:59:45 +02:00
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">coefficient_t</span>;
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2021-10-06 09:32:18 +02:00
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2022-03-28 17:59:45 +02:00
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<span style="color: #228b22;">double</span> * <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">mo_vgl</span>;
|
2022-02-16 19:41:45 +01:00
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<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">mo_vgl_date</span>;
|
2021-10-06 09:32:18 +02:00
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<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
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<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
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} <span style="color: #228b22;">qmckl_mo_basis_struct</span>;
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</pre>
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</div>
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<p>
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The <code>uninitialized</code> integer contains one bit set to one for each
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|
initialization function which has not been called. It becomes equal
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|
to zero after all initialization functions have been called. The
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struct is then initialized and <code>provided == true</code>.
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Some values are initialized by default, and are not concerned by
|
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this mechanism.
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</p>
|
2021-11-17 14:09:00 +01:00
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_mo_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
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</pre>
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</div>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_mo_basis</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
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|
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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|
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
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|
}
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|
|
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span>) context;
|
|
|
|
|
assert (ctx != <span style="color: #008b8b;">NULL</span>);
|
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|
|
ctx->mo_basis.uninitialized = (1 << 2) - 1;
|
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|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
|
|
|
}
|
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|
|
</pre>
|
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|
|
</div>
|
2021-10-06 09:32:18 +02:00
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</div>
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</div>
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|
2022-03-28 18:38:55 +02:00
|
|
|
<div id="outline-container-org1e6e348" class="outline-3">
|
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|
|
|
<h3 id="org1e6e348"><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">
|
|
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|
|
<p>
|
|
|
|
|
When all the data for the AOs have been provided, the following
|
|
|
|
|
function returns <code>true</code>.
|
|
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|
|
</p>
|
|
|
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|
<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>
|
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</div>
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</div>
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</div>
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|
2022-03-28 18:38:55 +02:00
|
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<div id="outline-container-org646bc5b" class="outline-3">
|
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|
<h3 id="org646bc5b"><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">
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|
<p>
|
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|
To set the basis set, all the following functions need to be
|
|
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|
called.
|
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|
</p>
|
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|
<div class="org-src-container">
|
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_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>
|
|
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|
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|
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|
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|
<p>
|
|
|
|
|
When the basis set is completely entered, other data structures are
|
|
|
|
|
computed to accelerate the calculations.
|
|
|
|
|
</p>
|
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</div>
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</div>
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</div>
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2022-03-28 18:38:55 +02:00
|
|
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<div id="outline-container-orgad4baec" class="outline-2">
|
|
|
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|
<h2 id="orgad4baec"><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">
|
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</div>
|
2022-03-28 18:38:55 +02:00
|
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<div id="outline-container-org70b8a2b" class="outline-3">
|
|
|
|
|
<h3 id="org70b8a2b"><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">
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</div>
|
2022-03-28 18:38:55 +02:00
|
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<div id="outline-container-org7385cac" class="outline-4">
|
|
|
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<h4 id="org7385cac"><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">
|
|
|
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<div class="org-src-container">
|
2022-03-28 17:59:45 +02:00
|
|
|
<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>
|
|
|
|
|
|
|
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|
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
|
|
|
<span style="color: #0000ff;">qmckl_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>);
|
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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2022-03-28 18:38:55 +02:00
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<div id="outline-container-org3f8c3e0" class="outline-4">
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<h4 id="org3f8c3e0"><span class="section-number-4">2.1.2</span> Provide</h4>
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</div>
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2022-03-28 18:38:55 +02:00
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<div id="outline-container-org3d55866" class="outline-4">
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<h4 id="org3d55866"><span class="section-number-4">2.1.3</span> Compute</h4>
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<div class="outline-text-4" id="text-2-1-3">
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<table id="org72a9ada" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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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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<col class="org-left" />
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</colgroup>
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<thead>
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<tr>
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<th scope="col" class="org-left">Variable</th>
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<th scope="col" class="org-left">Type</th>
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<th scope="col" class="org-left">In/Out</th>
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<th scope="col" class="org-left">Description</th>
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</tr>
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</thead>
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<tbody>
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<tr>
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<td class="org-left"><code>context</code></td>
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<td class="org-left"><code>qmckl_context</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left"><code>ao_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of AOs</td>
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</tr>
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<tr>
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<td class="org-left"><code>mo_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
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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>point_num</code></td>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of points</td>
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</tr>
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<tr>
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<td class="org-left"><code>coef_normalized_t</code></td>
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<td class="org-left"><code>double[mo_num][ao_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Transpose of the AO to MO transformation matrix</td>
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</tr>
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<tr>
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<td class="org-left"><code>ao_vgl</code></td>
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<td class="org-left"><code>double[point_num][5][ao_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Value, gradients and Laplacian of the AOs</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>double[point_num][5][mo_num]</code></td>
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<td class="org-left">out</td>
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<td class="org-left">Value, gradients and Laplacian of the MOs</td>
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</tr>
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</tbody>
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</table>
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2021-11-17 14:09:00 +01:00
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2022-03-28 17:59:45 +02:00
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<p>
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The matrix of AO values is very sparse, so we use a sparse-dense
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matrix multiplication instead of a dgemm, as exposed in
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<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>.
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</p>
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2021-10-06 09:32:18 +02:00
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_mo_basis_mo_vgl_doc_f(context, </span><span style="color: #a020f0;">&</span>
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ao_num, mo_num, point_num, <span style="color: #a020f0;">&</span>
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coef_normalized_t, ao_vgl, mo_vgl) <span style="color: #a020f0;">&</span>
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<span style="color: #a020f0;">result</span>(info)
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<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
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<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
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<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;"> point_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> ao_vgl(ao_num,5,point_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coef_normalized_t(mo_num,ao_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> mo_vgl(mo_num,5,point_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> i,j,k</span>
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<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> c1, c2, c3, c4, c5</span>
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<span style="color: #a020f0;">do</span> j=1,point_num
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mo_vgl(:,:,j) = 0.d0
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<span style="color: #a020f0;">do</span> k=1,ao_num
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<span style="color: #a020f0;">if</span> (ao_vgl(k,1,j) /= 0.d0) <span style="color: #a020f0;">then</span>
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c1 = ao_vgl(k,1,j)
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c2 = ao_vgl(k,2,j)
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c3 = ao_vgl(k,3,j)
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c4 = ao_vgl(k,4,j)
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c5 = ao_vgl(k,5,j)
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<span style="color: #a020f0;">do</span> i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end if</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_doc_f</span>
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</pre>
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</div>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl</span> (
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
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">
|
2022-03-28 17:59:45 +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_mo_vgl_doc</span> (
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
2021-10-06 09:32:18 +02:00
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</pre>
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</div>
|
2022-03-28 17:59:45 +02:00
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
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|
<span style="color: #0000ff;">qmckl_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>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
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<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> )
|
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|
{
|
|
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<span style="color: #483d8b;">#ifdef</span> HAVE_HPC
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|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
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|
<span style="color: #483d8b;">#else</span>
|
|
|
|
|
<span style="color: #a020f0;">return</span> qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coef_normalized_t, ao_vgl, mo_vgl);
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<span style="color: #483d8b;">#endif</span>
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}
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</pre>
|
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|
</div>
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</div>
|
2021-10-06 09:32:18 +02:00
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</div>
|
2022-03-28 17:59:45 +02:00
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|
2022-03-28 18:38:55 +02:00
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|
<div id="outline-container-org174867f" class="outline-4">
|
|
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|
<h4 id="org174867f"><span class="section-number-4">2.1.4</span> HPC version</h4>
|
2022-03-28 17:59:45 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-4">
|
|
|
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|
<div class="org-src-container">
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<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
|
|
|
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|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
|
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|
<span style="color: #0000ff;">qmckl_compute_mo_basis_mo_vgl_hpc</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coef_normalized_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_vgl</span>,
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">mo_vgl</span> );
|
|
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|
<span style="color: #483d8b;">#endif</span>
|
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</pre>
|
2021-10-06 09:32:18 +02:00
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</div>
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2022-03-28 17:59:45 +02:00
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_HPC
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<span style="color: #228b22;">qmckl_exit_code</span>
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<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>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">point_num</span>,
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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;">coef_normalized_t</span>,
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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;">ao_vgl</span>,
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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;">mo_vgl</span> )
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{
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<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
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<span style="color: #483d8b;"> #pragma</span> omp parallel <span style="color: #a020f0;">for</span>
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<span style="color: #483d8b;">#endif</span>
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<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ipoint</span>=0 ; ipoint < point_num ; ++ipoint) {
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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;">vgl1</span> = &(mo_vgl[ipoint*5*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;">avgl1</span> = &(ao_vgl[ipoint*5*ao_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;">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;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck1</span> = coef_normalized_t + k*mo_num;
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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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}
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}
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
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<span style="color: #a020f0;">for</span> (n=0 ; n < nidx-4 ; n+=4) {
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<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">k</span> = idx[n];
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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> = coef_normalized_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> = coef_normalized_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> = coef_normalized_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> = coef_normalized_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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<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 ];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a23</span> = av3[n+1];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a33</span> = av3[n+2];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a43</span> = av3[n+3];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a14</span> = av4[n ];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a24</span> = av4[n+1];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a34</span> = av4[n+2];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a44</span> = av4[n+3];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a15</span> = av5[n ];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a25</span> = av5[n+1];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a35</span> = av5[n+2];
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a45</span> = av5[n+3];
|
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|
|
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_OPENMP
|
|
|
|
|
<span style="color: #483d8b;">#pragma</span> omp simd
|
|
|
|
|
<span style="color: #483d8b;">#endif</span>
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<mo_num ; ++i) {
|
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|
vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
|
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|
|
|
vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
|
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|
vgl3[i] = vgl3[i] + ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
|
|
|
|
|
vgl4[i] = vgl4[i] + ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
|
|
|
|
|
vgl5[i] = vgl5[i] + ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
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|
|
|
}
|
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|
|
}
|
|
|
|
|
|
|
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|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n0</span> = nidx-4;
|
|
|
|
|
n0 = n0 < 0 ? 0 : n0;
|
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>=n0 ; n < nidx ; n+=1) {
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">restrict</span> <span style="color: #a0522d;">ck</span> = coef_normalized_t + idx[n]*mo_num;
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a1</span> = av1[n];
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a2</span> = av2[n];
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a3</span> = av3[n];
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a4</span> = av4[n];
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">a5</span> = av5[n];
|
|
|
|
|
|
|
|
|
|
<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) {
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|
vgl1[i] += ck[i] * a1;
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|
vgl2[i] += ck[i] * a2;
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|
vgl3[i] += ck[i] * a3;
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|
|
vgl4[i] += ck[i] * a4;
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|
|
vgl5[i] += ck[i] * a5;
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|
}
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|
}
|
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|
}
|
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|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
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|
|
|
}
|
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|
|
|
<span style="color: #483d8b;">#endif</span>
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|
</pre>
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</div>
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|
</div>
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</div>
|
2021-10-06 09:32:18 +02:00
|
|
|
|
2022-03-28 18:38:55 +02:00
|
|
|
<div id="outline-container-org239f351" class="outline-4">
|
|
|
|
|
<h4 id="org239f351"><span class="section-number-4">2.1.5</span> Test</h4>
|
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">
|
|
|
|
|
<p class="author">Author: TREX CoE</p>
|
2022-03-28 18:38:55 +02:00
|
|
|
<p class="date">Created: 2022-03-28 Mon 16:38</p>
|
2021-10-06 09:32:18 +02:00
|
|
|
<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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