2021-04-21 01:58:32 +02:00
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2021-06-03 18:27:13 +02:00
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2021-04-21 01:58:32 +02:00
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<title>Electrons</title>
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<meta name="generator" content="Org mode" />
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2021-04-30 01:35:52 +02:00
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<meta name="author" content="TREX CoE" />
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2021-04-21 01:58:32 +02:00
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/*]]>*/-->
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2021-04-30 01:35:52 +02:00
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/**
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*
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* @source: org-info.js
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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 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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<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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<!--/*--><![CDATA[/*><!--*/
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org_html_manager.set("TOC_DEPTH", "4");
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org_html_manager.set("LINK_UP", "");
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org_html_manager.set("LOCAL_TOC", "1");
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org_html_manager.set("FIXED_TOC", "0");
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org_html_manager.set("TOC", "1");
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org_html_manager.set("VIEW", "info");
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org_html_manager.setup(); // activate after the parameters are set
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/*]]>*///-->
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</script>
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2021-04-21 01:58:32 +02:00
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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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<!--/*--><![CDATA[/*><!--*/
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function CodeHighlightOn(elem, id)
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}
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/*]]>*///-->
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</script>
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</head>
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<body>
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2021-04-30 01:35:52 +02:00
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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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2021-04-21 01:58:32 +02:00
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<h1 class="title">Electrons</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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2021-06-03 18:27:13 +02:00
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<li><a href="#org507f165">1. Context</a>
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2021-04-21 01:58:32 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org8613245">1.1. Data structure</a></li>
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<li><a href="#org5f14fa7">1.2. Access functions</a>
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2021-05-18 12:33:38 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org9e9bba1">1.2.1. Number of electrons</a></li>
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<li><a href="#org99e870a">1.2.2. Number of walkers</a></li>
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<li><a href="#org6f3c259">1.2.3. Scaling factors Kappa</a></li>
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<li><a href="#orgb43488b">1.2.4. Electron coordinates</a></li>
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2021-05-18 12:33:38 +02:00
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</ul>
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</li>
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2021-06-03 18:27:13 +02:00
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<li><a href="#orgfd47c3d">1.3. Initialization functions</a></li>
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<li><a href="#org6bc76c3">1.4. Test</a></li>
|
2021-04-26 01:49:12 +02:00
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</ul>
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</li>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org65b4537">2. Computation</a>
|
2021-04-26 01:49:12 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org85d0ff6">2.1. Electron-electron distances</a>
|
2021-05-18 12:33:38 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org8d34f95">2.1.1. Get</a></li>
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<li><a href="#orgaf2b1ed">2.1.2. Compute</a></li>
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<li><a href="#org485b42f">2.1.3. Test</a></li>
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2021-05-18 12:33:38 +02:00
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</ul>
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</li>
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2021-06-03 18:27:13 +02:00
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<li><a href="#org0a46c31">2.2. Electron-electron rescaled distances</a>
|
2021-04-26 01:49:12 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org6392c7e">2.2.1. Get</a></li>
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<li><a href="#orgb3f4d07">2.2.2. Compute</a></li>
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<li><a href="#org31bb5d6">2.2.3. Test</a></li>
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2021-05-26 11:42:24 +02:00
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</ul>
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</li>
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2021-06-03 18:27:13 +02:00
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<li><a href="#orgf8aeefa">2.3. Electron-nucleus distances</a>
|
2021-05-26 11:42:24 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
|
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<li><a href="#org468bbcb">2.3.1. Get</a></li>
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<li><a href="#orgd7cb266">2.3.2. Compute</a></li>
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<li><a href="#orgcf05e07">2.3.3. Test</a></li>
|
2021-05-26 11:42:24 +02:00
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</ul>
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</li>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org9524f75">2.4. Electron-nucleus rescaled distances</a>
|
2021-05-26 11:42:24 +02:00
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<ul>
|
2021-06-03 18:27:13 +02:00
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<li><a href="#org2683d61">2.4.1. Get</a></li>
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<li><a href="#orgb03a645">2.4.2. Compute</a></li>
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<li><a href="#orgbb2a2b8">2.4.3. Test</a></li>
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2021-04-26 01:49:12 +02:00
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</ul>
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</li>
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2021-04-21 01:58:32 +02:00
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</ul>
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</li>
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</ul>
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</div>
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</div>
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2021-06-03 18:27:13 +02:00
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<div id="outline-container-org507f165" class="outline-2">
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<h2 id="org507f165"><span class="section-number-2">1</span> Context</h2>
|
2021-04-21 01:58:32 +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 data stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<colgroup>
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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>uninitialized</code></td>
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<td class="org-left">int32<sub>t</sub></td>
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<td class="org-left">Keeps bit set for uninitialized data</td>
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</tr>
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<tr>
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<td class="org-left"><code>num</code></td>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">Total number of electrons</td>
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</tr>
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<tr>
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<td class="org-left"><code>up_num</code></td>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">Number of up-spin electrons</td>
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</tr>
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<tr>
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<td class="org-left"><code>down_num</code></td>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">Number of down-spin electrons</td>
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</tr>
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<tr>
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<td class="org-left"><code>walk_num</code></td>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">Number of walkers</td>
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</tr>
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|
2021-05-26 11:42:24 +02:00
|
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<tr>
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<td class="org-left"><code>rescale_factor_kappa_ee</code></td>
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<td class="org-left">double</td>
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<td class="org-left">The distance scaling factor</td>
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</tr>
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<tr>
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<td class="org-left"><code>rescale_factor_kappa_en</code></td>
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<td class="org-left">double</td>
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<td class="org-left">The distance scaling factor</td>
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</tr>
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2021-04-21 01:58:32 +02:00
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<tr>
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<td class="org-left"><code>provided</code></td>
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<td class="org-left">bool</td>
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<td class="org-left">If true, <code>electron</code> is valid</td>
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</tr>
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<tr>
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<td class="org-left"><code>coord_new</code></td>
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<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
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<td class="org-left">New set of electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left"><code>coord_old</code></td>
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<td class="org-left">double[walk<sub>num</sub>][3][num]</td>
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<td class="org-left">Old set of electron coordinates</td>
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</tr>
|
2021-04-26 01:49:12 +02:00
|
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<tr>
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<td class="org-left"><code>coord_new_date</code></td>
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<td class="org-left">uint64<sub>t</sub></td>
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<td class="org-left">Last modification date of the coordinates</td>
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</tr>
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<tr>
|
2021-04-28 12:09:59 +02:00
|
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|
<td class="org-left"><code>ee_distance</code></td>
|
2021-04-26 01:49:12 +02:00
|
|
|
<td class="org-left">double[walk<sub>num</sub>][num][num]</td>
|
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|
<td class="org-left">Electron-electron distances</td>
|
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</tr>
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<tr>
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<td class="org-left"><code>ee_distance_date</code></td>
|
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|
<td class="org-left">uint64<sub>t</sub></td>
|
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|
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
|
|
|
</tr>
|
2021-05-18 12:33:38 +02:00
|
|
|
|
|
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|
<tr>
|
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|
|
<td class="org-left"><code>en_distance</code></td>
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|
<td class="org-left">double[walk<sub>num</sub>][nucl<sub>num</sub>][num]</td>
|
|
|
|
|
<td class="org-left">Electron-nucleus distances</td>
|
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|
|
</tr>
|
|
|
|
|
|
|
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|
|
<tr>
|
|
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|
|
<td class="org-left"><code>en_distance_date</code></td>
|
|
|
|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
|
|
|
</tr>
|
2021-05-26 11:42:24 +02:00
|
|
|
|
|
|
|
|
<tr>
|
|
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|
|
<td class="org-left"><code>ee_distance_rescaled</code></td>
|
|
|
|
|
<td class="org-left">double[walk<sub>num</sub>][num][num]</td>
|
|
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|
<td class="org-left">Electron-electron distances</td>
|
|
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|
|
</tr>
|
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|
<tr>
|
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|
<td class="org-left"><code>ee_distance_rescaled_date</code></td>
|
|
|
|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
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|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
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|
</tr>
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|
<tr>
|
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|
<td class="org-left"><code>en_distance_rescaled</code></td>
|
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|
|
<td class="org-left">double[walk<sub>num</sub>][nucl<sub>num</sub>][num]</td>
|
|
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|
|
<td class="org-left">Electron-nucleus distances</td>
|
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</tr>
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<tr>
|
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|
<td class="org-left"><code>en_distance_rescaled_date</code></td>
|
|
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|
|
<td class="org-left">uint64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">Last modification date of the electron-electron distances</td>
|
|
|
|
|
</tr>
|
2021-04-21 01:58:32 +02:00
|
|
|
</tbody>
|
|
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|
|
</table>
|
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</div>
|
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|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org8613245" class="outline-3">
|
|
|
|
|
<h3 id="org8613245"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-04-21 01:58:32 +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_electron_struct</span> {
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>;
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>;
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">coord_new_date</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_date</span>;
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_date</span>;
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ee_distance_rescaled_date</span>;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">en_distance_rescaled_date</span>;
|
2021-04-21 01:58:32 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_new</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord_old</span>;
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance</span>;
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance</span>;
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ee_distance_rescaled</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">en_distance_rescaled</span>;
|
2021-04-21 01:58:32 +02:00
|
|
|
<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_electron_struct</span>;
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
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|
|
|
|
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|
<p>
|
|
|
|
|
The <code>uninitialized</code> integer contains one bit set to one for each
|
|
|
|
|
initialization function which has not bee called. It becomes equal
|
|
|
|
|
to zero after all initialization functions have been called. The
|
|
|
|
|
struct is then initialized and <code>provided == true</code>.
|
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</p>
|
2021-05-18 12:33:38 +02:00
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|
|
<p>
|
|
|
|
|
When all the data relative to electrons have been set, the
|
|
|
|
|
following function returns <code>true</code>.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_electron_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
2021-04-21 01:58:32 +02:00
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org5f14fa7" class="outline-3">
|
|
|
|
|
<h3 id="org5f14fa7"><span class="section-number-3">1.2</span> Access functions</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-2">
|
2021-05-16 01:32:26 +02:00
|
|
|
<p>
|
|
|
|
|
Access functions return <code>QMCKL_SUCCESS</code> when the data has been
|
|
|
|
|
successfully retrieved. It returnes <code>QMCKL_INVALID_CONTEXT</code> when
|
|
|
|
|
the context is not a valid context, and <code>QMCKL_NOT_PROVIDED</code> when
|
|
|
|
|
the data has not been provided. If the function returns
|
|
|
|
|
successfully, the variable pointed by the pointer given in argument
|
|
|
|
|
contains the requested data. Otherwise, this variable is untouched.
|
|
|
|
|
</p>
|
2021-05-18 12:33:38 +02:00
|
|
|
</div>
|
2021-05-16 01:32:26 +02:00
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org9e9bba1" class="outline-4">
|
|
|
|
|
<h4 id="org9e9bba1"><span class="section-number-4">1.2.1</span> Number of electrons</h4>
|
2021-05-18 12:33:38 +02:00
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org99e870a" class="outline-4">
|
|
|
|
|
<h4 id="org99e870a"><span class="section-number-4">1.2.2</span> Number of walkers</h4>
|
2021-05-18 12:33:38 +02:00
|
|
|
<div class="outline-text-4" id="text-1-2-2">
|
2021-04-21 01:58:32 +02:00
|
|
|
<p>
|
2021-05-18 12:33:38 +02:00
|
|
|
A walker is a set of electron coordinates that are arguments of
|
|
|
|
|
the wave function. <code>walk_num</code> is the number of walkers.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
2021-05-18 12:33:38 +02:00
|
|
|
</div>
|
|
|
|
|
</div>
|
2021-04-21 01:58:32 +02:00
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org6f3c259" class="outline-4">
|
|
|
|
|
<h4 id="org6f3c259"><span class="section-number-4">1.2.3</span> Scaling factors Kappa</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgb43488b" class="outline-4">
|
|
|
|
|
<h4 id="orgb43488b"><span class="section-number-4">1.2.4</span> Electron coordinates</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-1-2-4">
|
2021-05-18 12:33:38 +02:00
|
|
|
<p>
|
|
|
|
|
Returns the current electron coordinates. The pointer is assumed
|
2021-05-19 01:38:22 +02:00
|
|
|
to point on a memory block of size <code>3 * elec_num * walk_num</code>.
|
2021-05-19 22:51:01 +02:00
|
|
|
The order of the indices is:
|
2021-05-18 12:33:38 +02:00
|
|
|
</p>
|
2021-05-19 01:38:22 +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>
|
|
|
|
|
<thead>
|
|
|
|
|
<tr>
|
|
|
|
|
<th scope="col" class="org-left"> </th>
|
|
|
|
|
<th scope="col" class="org-left">Normal</th>
|
|
|
|
|
<th scope="col" class="org-left">Transposed</th>
|
|
|
|
|
</tr>
|
|
|
|
|
</thead>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">C</td>
|
|
|
|
|
<td class="org-left"><code>[walk_num][elec_num][3]</code></td>
|
|
|
|
|
<td class="org-left"><code>[walk_num][3][elec_num]</code></td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">Fortran</td>
|
|
|
|
|
<td class="org-left"><code>(3,elec_num,walk_num)</code></td>
|
|
|
|
|
<td class="org-left"><code>(elec_num,3,walk_num)</code></td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
2021-04-21 01:58:32 +02:00
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgfd47c3d" class="outline-3">
|
|
|
|
|
<h3 id="orgfd47c3d"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-3">
|
|
|
|
|
<p>
|
|
|
|
|
To set the data relative to the electrons in the context, the
|
|
|
|
|
following functions need to be called. When the data structure is
|
2021-05-16 01:32:26 +02:00
|
|
|
initialized, the internal <code>coord_new</code> and <code>coord_old</code> arrays are
|
|
|
|
|
both allocated.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_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;">up_num</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>);
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_kappa</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;">rescale_factor_kappa_ee</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span>);
|
2021-04-21 01:58:32 +02:00
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_walk_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;">walk_num</span>);
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_electron_coord</span> (<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">transp</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coord</span>);
|
2021-04-21 01:58:32 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
To set the number of electrons, we give the number of up-spin and
|
2021-04-21 13:01:35 +02:00
|
|
|
down-spin electrons to the context and we set the number of walkers.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
|
|
|
|
|
2021-05-26 11:42:24 +02:00
|
|
|
<p>
|
|
|
|
|
The following function sets the number of walkers.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
Next we set the rescale parameter for the rescaled distance metric.
|
|
|
|
|
</p>
|
|
|
|
|
|
2021-04-21 01:58:32 +02:00
|
|
|
<p>
|
|
|
|
|
The following function sets the electron coordinates of all the
|
|
|
|
|
walkers. When this is done, the pointers to the old and new sets
|
|
|
|
|
of coordinates are swapped, and the new coordinates are
|
2021-04-21 13:01:35 +02:00
|
|
|
overwritten. This can be done only when the data relative to
|
|
|
|
|
electrons have been set.
|
2021-04-21 01:58:32 +02:00
|
|
|
</p>
|
2021-05-19 01:38:22 +02:00
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
Important: changing the electron coordinates increments the date
|
|
|
|
|
in the context.
|
|
|
|
|
</p>
|
2021-04-21 01:58:32 +02:00
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org6bc76c3" class="outline-3">
|
|
|
|
|
<h3 id="org6bc76c3"><span class="section-number-3">1.4</span> Test</h3>
|
2021-04-21 01:58:32 +02:00
|
|
|
<div class="outline-text-3" id="text-1-4">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span> = chbrclf_walk_num;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span> = chbrclf_elec_num;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_up_num</span> = chbrclf_elec_up_num;
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_dn_num</span> = chbrclf_elec_dn_num;
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_ee</span> = 1.0; // <span style="color: #b22222;">TODO Get rescale_factor_kappa_ee from chbrclf</span>
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">rescale_factor_kappa_en</span> = 1.0; // <span style="color: #b22222;">TODO Get rescale_factor_kappa_en from chbrclf</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">elec_coord</span> = &(chbrclf_elec_coord[0][0][0]);
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span> = chbrclf_nucl_num;
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">charge</span> = chbrclf_charge;
|
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = &(chbrclf_nucl_coord[0][0]);
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">nucl_rescale_factor_kappa</span> = 1.0; // <span style="color: #b22222;">TODO Change get rescale_factor_kappa from chbrclf example</span>
|
2021-04-21 01:58:32 +02:00
|
|
|
|
|
|
|
|
/* <span style="color: #b22222;">--- </span>*/
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
|
|
2021-05-12 02:37:06 +02:00
|
|
|
assert(!qmckl_electron_provided(context));
|
2021-04-21 01:58:32 +02:00
|
|
|
|
2021-05-16 01:32:26 +02:00
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">n</span>;
|
|
|
|
|
rc = qmckl_get_electron_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_up_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_down_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
|
2021-05-12 02:37:06 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
assert(!qmckl_electron_provided(context));
|
2021-04-21 01:58:32 +02:00
|
|
|
|
2021-05-16 01:32:26 +02:00
|
|
|
rc = qmckl_get_electron_up_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(n == elec_up_num);
|
2021-05-16 01:32:26 +02:00
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_down_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(n == elec_dn_num);
|
2021-05-16 01:32:26 +02:00
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_num (context, &n);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(n == elec_num);
|
2021-05-16 01:32:26 +02:00
|
|
|
|
2021-05-26 11:42:24 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_ee</span>;
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">k_en</span>;
|
|
|
|
|
rc = qmckl_get_kappa_ee (context, &k_ee);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_kappa_en (context, &k_en);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_set_kappa (context, rescale_factor_kappa_ee, rescale_factor_kappa_en);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
assert(!qmckl_electron_provided(context));
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_kappa_ee (context, &k_ee);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(k_ee == rescale_factor_kappa_ee);
|
|
|
|
|
|
|
|
|
|
rc = qmckl_get_kappa_en (context, &k_en);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(k_en == rescale_factor_kappa_en);
|
|
|
|
|
|
2021-05-16 01:32:26 +02:00
|
|
|
|
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">w</span>;
|
|
|
|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_NOT_PROVIDED);
|
|
|
|
|
|
|
|
|
|
|
2021-04-21 01:58:32 +02:00
|
|
|
rc = qmckl_set_electron_walk_num (context, walk_num);
|
2021-05-12 02:37:06 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-05-16 01:32:26 +02:00
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_walk_num (context, &w);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(w == walk_num);
|
|
|
|
|
|
2021-05-12 02:37:06 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
2021-04-21 01:58:32 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
rc = qmckl_set_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord);
|
2021-05-12 02:37:06 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-04-21 01:58:32 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">elec_coord2</span>[walk_num*3*elec_num];
|
2021-05-16 01:32:26 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
rc = qmckl_get_electron_coord (context, <span style="color: #8b2252;">'N'</span>, elec_coord2);
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">i</span>=0 ; i<3*elec_num ; ++i) {
|
|
|
|
|
assert( elec_coord[i] == elec_coord2[i] );
|
2021-05-18 12:33:38 +02:00
|
|
|
}
|
2021-05-16 01:32:26 +02:00
|
|
|
|
2021-04-21 01:58:32 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2021-04-26 01:49:12 +02:00
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org65b4537" class="outline-2">
|
|
|
|
|
<h2 id="org65b4537"><span class="section-number-2">2</span> Computation</h2>
|
2021-04-26 01:49:12 +02:00
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
|
<p>
|
|
|
|
|
The computed data is stored in the context so that it can be reused
|
|
|
|
|
by different kernels. To ensure that the data is valid, for each
|
|
|
|
|
computed data the date of the context is stored when it is computed.
|
|
|
|
|
To know if some data needs to be recomputed, we check if the date of
|
|
|
|
|
the dependencies are more recent than the date of the data to
|
|
|
|
|
compute. If it is the case, then the data is recomputed and the
|
|
|
|
|
current date is stored.
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org85d0ff6" class="outline-3">
|
|
|
|
|
<h3 id="org85d0ff6"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
2021-04-26 01:49:12 +02:00
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
|
</div>
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org8d34f95" class="outline-4">
|
|
|
|
|
<h4 id="org8d34f95"><span class="section-number-4">2.1.1</span> Get</h4>
|
2021-04-26 01:49:12 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
|
|
|
<div class="org-src-container">
|
2021-05-19 01:38:22 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</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;">distance</span>);
|
2021-04-26 01:49:12 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgaf2b1ed" class="outline-4">
|
|
|
|
|
<h4 id="orgaf2b1ed"><span class="section-number-4">2.1.2</span> Compute</h4>
|
2021-04-26 01:49:12 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-2">
|
2021-06-03 18:27:13 +02:00
|
|
|
<table id="org19d9659" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-04-26 01:49:12 +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">qmckl<sub>context</sub></td>
|
|
|
|
|
<td class="org-left">context</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">elec<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">walk<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Electron coordinates</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Electron-electron distances</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_ee_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, walk_num, coord, ee_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance(elec_num,elec_num,walk_num)</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
|
|
|
|
|
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
|
|
2021-04-30 01:28:23 +02:00
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_CONTEXT
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
2021-04-30 01:28:23 +02:00
|
|
|
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
info = QMCKL_INVALID_ARG_2
|
2021-04-30 01:28:23 +02:00
|
|
|
<span style="color: #a020f0;">return</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
2021-04-30 01:28:23 +02:00
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
info = QMCKL_INVALID_ARG_3
|
2021-04-30 01:28:23 +02:00
|
|
|
<span style="color: #a020f0;">return</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
|
|
|
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
ee_distance(1,1,k), elec_num)
|
2021-05-19 01:33:02 +02:00
|
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">exit</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
2021-04-26 01:49:12 +02:00
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_ee_distance_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org485b42f" class="outline-4">
|
|
|
|
|
<h4 id="org485b42f"><span class="section-number-4">2.1.3</span> Test</h4>
|
2021-04-26 01:49:12 +02:00
|
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
|
|
|
<div class="org-src-container">
|
2021-05-19 01:33:02 +02:00
|
|
|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
2021-04-26 01:49:12 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
|
|
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance</span>[walk_num * elec_num * elec_num];
|
2021-05-18 12:33:38 +02:00
|
|
|
rc = qmckl_get_electron_ee_distance(context, ee_distance);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(e1,e2,w)</span>
|
|
|
|
|
// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[0] == 0.);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[1] == ee_distance[elec_num]);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">value of (1,0,0)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[1]-7.152322512964209) < 1.e-12);
|
|
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num] == 0.);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">value of (1,0,1)</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">ee_distance</span>[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
|
2021-05-18 12:33:38 +02:00
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org0a46c31" class="outline-3">
|
|
|
|
|
<h3 id="org0a46c31"><span class="section-number-3">2.2</span> Electron-electron rescaled distances</h3>
|
2021-05-18 12:33:38 +02:00
|
|
|
<div class="outline-text-3" id="text-2-2">
|
|
|
|
|
</div>
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org6392c7e" class="outline-4">
|
|
|
|
|
<h4 id="org6392c7e"><span class="section-number-4">2.2.1</span> Get</h4>
|
2021-05-18 12:33:38 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
|
|
|
<div class="org-src-container">
|
2021-05-26 11:42:24 +02:00
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance_rescaled</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;">distance_rescaled</span>);
|
2021-05-18 12:33:38 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgb3f4d07" class="outline-4">
|
|
|
|
|
<h4 id="orgb3f4d07"><span class="section-number-4">2.2.2</span> Compute</h4>
|
2021-05-18 12:33:38 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-2">
|
2021-06-03 18:27:13 +02:00
|
|
|
<table id="orgf7c258e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-05-26 11:42:24 +02:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<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">qmckl<sub>context</sub></td>
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<td class="org-left">context</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">int64<sub>t</sub></td>
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<td class="org-left">elec<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of electrons</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>ee</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Factor to rescale ee distances</td>
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</tr>
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<tr>
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<td class="org-left">int64<sub>t</sub></td>
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<td class="org-left">walk<sub>num</sub></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of walkers</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">coord[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
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<td class="org-left">in</td>
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<td class="org-left">Electron coordinates</td>
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</tr>
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<tr>
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<td class="org-left">double</td>
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<td class="org-left">ee<sub>distance</sub>[walk<sub>num</sub>][elec<sub>num</sub>][elec<sub>num</sub>]</td>
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<td class="org-left">out</td>
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<td class="org-left">Electron-electron distances</td>
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</tr>
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</tbody>
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</table>
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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_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, </span><span style="color: #a020f0;">&</span>
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coord, ee_distance_rescaled) <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;"> elec_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_ee</span>
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<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> coord(elec_num,3,walk_num)</span>
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<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> ee_distance_rescaled(elec_num,elec_num,walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
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info = QMCKL_SUCCESS
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<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_CONTEXT
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_2
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
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|
info = QMCKL_INVALID_ARG_3
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|
<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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<span style="color: #a020f0;">do</span> k=1,walk_num
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|
|
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, elec_num, <span style="color: #a020f0;">&</span>
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|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
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|
coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
ee_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_ee)
|
|
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|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
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|
|
<span style="color: #a020f0;">exit</span>
|
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|
|
<span style="color: #a020f0;">endif</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_ee_distance_rescaled_f</span>
|
|
|
|
|
</pre>
|
|
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|
|
</div>
|
|
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|
</div>
|
|
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|
</div>
|
|
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|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org31bb5d6" class="outline-4">
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<h4 id="org31bb5d6"><span class="section-number-4">2.2.3</span> Test</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
|
|
|
<div class="org-src-container">
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|
<pre class="src src-c"><span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
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|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">ee_distance_rescaled</span>[walk_num * elec_num * elec_num];
|
|
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|
|
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
|
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|
// <span style="color: #b22222;">TODO: Get exact values</span>
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//// <span style="color: #b22222;">(e1,e2,w)</span>
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//// <span style="color: #b22222;">(0,0,0) == 0.</span>
|
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|
|
//<span style="color: #b22222;">assert(ee_distance[0] == 0.);</span>
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//
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|
|
//// <span style="color: #b22222;">(1,0,0) == (0,1,0)</span>
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|
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|
|
//<span style="color: #b22222;">assert(ee_distance[1] == ee_distance[elec_num]);</span>
|
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|
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//
|
|
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|
|
//// <span style="color: #b22222;">value of (1,0,0)</span>
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|
//<span style="color: #b22222;">assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);</span>
|
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|
//
|
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|
//// <span style="color: #b22222;">(0,0,1) == 0.</span>
|
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|
|
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num] == 0.);</span>
|
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|
//
|
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|
|
//// <span style="color: #b22222;">(1,0,1) == (0,1,1)</span>
|
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|
|
//<span style="color: #b22222;">assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);</span>
|
|
|
|
|
//
|
|
|
|
|
//// <span style="color: #b22222;">value of (1,0,1)</span>
|
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|
|
//<span style="color: #b22222;">assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);</span>
|
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|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
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|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgf8aeefa" class="outline-3">
|
|
|
|
|
<h3 id="orgf8aeefa"><span class="section-number-3">2.3</span> Electron-nucleus distances</h3>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-3" id="text-2-3">
|
|
|
|
|
</div>
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org468bbcb" class="outline-4">
|
|
|
|
|
<h4 id="org468bbcb"><span class="section-number-4">2.3.1</span> Get</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-3-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
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|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
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|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgd7cb266" class="outline-4">
|
|
|
|
|
<h4 id="orgd7cb266"><span class="section-number-4">2.3.2</span> Compute</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-3-2">
|
2021-06-03 18:27:13 +02:00
|
|
|
<table id="orga0e9a01" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-05-18 12:33:38 +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">qmckl<sub>context</sub></td>
|
|
|
|
|
<td class="org-left">context</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">elec<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">nucl<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of nuclei</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">walk<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">elec<sub>coord</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Electron coordinates</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
2021-05-19 01:33:02 +02:00
|
|
|
<td class="org-left">nucl<sub>coord</sub>[3][elec<sub>num</sub>]</td>
|
2021-05-18 12:33:38 +02:00
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">en<sub>distance</sub>[walk<sub>num</sub>][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_compute_en_distance_f</span><span style="color: #000000; background-color: #ffffff;">(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)</span><span style="color: #a0522d;"> </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,3,walk_num)</span>
|
2021-05-19 01:33:02 +02:00
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance(elec_num,nucl_num,walk_num)</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
|
|
|
|
|
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_CONTEXT
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_2
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_3
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_4
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
|
|
|
info = qmckl_distance(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
elec_coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
en_distance(1,1,k), elec_num)
|
2021-05-19 01:33:02 +02:00
|
|
|
<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">exit</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_en_distance_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgcf05e07" class="outline-4">
|
|
|
|
|
<h4 id="orgcf05e07"><span class="section-number-4">2.3.3</span> Test</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-3-3">
|
2021-05-18 12:33:38 +02:00
|
|
|
<div class="org-src-container">
|
2021-05-19 01:38:22 +02:00
|
|
|
<pre class="src src-c">
|
|
|
|
|
assert(!qmckl_nucleus_provided(context));
|
2021-05-18 12:33:38 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
2021-05-19 01:33:02 +02:00
|
|
|
rc = qmckl_set_nucleus_num (context, nucl_num);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
2021-05-26 11:42:24 +02:00
|
|
|
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
|
|
|
|
|
|
2021-05-19 01:33:02 +02:00
|
|
|
rc = qmckl_set_nucleus_charge (context, charge);
|
|
|
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord);
|
2021-05-19 01:33:02 +02:00
|
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
|
|
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance</span>[walk_num][nucl_num][elec_num];
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
|
|
|
|
|
<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
|
|
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
|
|
|
|
|
// <span style="color: #b22222;">(1,1,1)</span>
|
2021-05-19 01:38:22 +02:00
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][0] - 7.546738741619978) < 1.e-12);
|
|
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(1,2,1)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][1][0] - 8.77102435246984) < 1.e-12);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
|
|
|
|
// <span style="color: #b22222;">(2,1,1)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[0][0][1] - 3.698922010513608) < 1.e-12);
|
|
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
// <span style="color: #b22222;">(1,1,2)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][0] - 5.824059436060509) < 1.e-12);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
// <span style="color: #b22222;">(1,2,2)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][1][0] - 7.080482110317645) < 1.e-12);
|
2021-05-19 01:33:02 +02:00
|
|
|
|
2021-05-19 01:38:22 +02:00
|
|
|
// <span style="color: #b22222;">(2,1,2)</span>
|
|
|
|
|
<span style="color: #0000ff;">assert</span>(fabs(<span style="color: #228b22;">en_distance</span>[1][0][1] - 3.1804527583077356) < 1.e-12);
|
2021-04-26 01:49:12 +02:00
|
|
|
|
2021-05-26 11:42:24 +02:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org9524f75" class="outline-3">
|
|
|
|
|
<h3 id="org9524f75"><span class="section-number-3">2.4</span> Electron-nucleus rescaled distances</h3>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-3" id="text-2-4">
|
|
|
|
|
</div>
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-org2683d61" class="outline-4">
|
|
|
|
|
<h4 id="org2683d61"><span class="section-number-4">2.4.1</span> Get</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-4-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_en_distance_rescaled</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance_rescaled</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2021-06-03 18:27:13 +02:00
|
|
|
<div id="outline-container-orgb03a645" class="outline-4">
|
|
|
|
|
<h4 id="orgb03a645"><span class="section-number-4">2.4.2</span> Compute</h4>
|
2021-05-26 11:42:24 +02:00
|
|
|
<div class="outline-text-4" id="text-2-4-2">
|
2021-06-03 18:27:13 +02:00
|
|
|
<table id="orgdb349f2" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-05-26 11:42:24 +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">qmckl<sub>context</sub></td>
|
|
|
|
|
<td class="org-left">context</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">elec<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">nucl<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of nuclei</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">rescale<sub>factor</sub><sub>kappa</sub><sub>en</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">The factor for rescaled distances</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">int64<sub>t</sub></td>
|
|
|
|
|
<td class="org-left">walk<sub>num</sub></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">elec<sub>coord</sub>[walk<sub>num</sub>][3][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Electron coordinates</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">nucl<sub>coord</sub>[3][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Nuclear coordinates</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left">double</td>
|
|
|
|
|
<td class="org-left">en<sub>distance</sub><sub>rescaled</sub><sub>date</sub>[walk<sub>num</sub>][nucl<sub>num</sub>][elec<sub>num</sub>]</td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Electron-nucleus distances</td>
|
|
|
|
|
</tr>
|
|
|
|
|
</tbody>
|
|
|
|
|
</table>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
nucl_coord, en_distance_rescaled) <span style="color: #a020f0;">&</span>
|
|
|
|
|
<span style="color: #a020f0;">result</span>(info)
|
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(qmckl_context), <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_num</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> rescale_factor_kappa_en</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_coord(elec_num,3,walk_num)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> nucl_coord(nucl_num,3)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span> , <span style="color: #a020f0;">intent</span>(out) ::<span style="color: #a0522d;"> en_distance_rescaled(elec_num,nucl_num,walk_num)</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> k</span>
|
|
|
|
|
|
|
|
|
|
info = QMCKL_SUCCESS
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_CONTEXT
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (elec_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_2
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (nucl_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_3
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
! <span style="color: #b22222;">TODO: comparison with 0</span>
|
|
|
|
|
!<span style="color: #b22222;">if (rescale_factor_kappa_en <= 0) then</span>
|
|
|
|
|
! <span style="color: #b22222;">info = QMCKL_INVALID_ARG_4</span>
|
|
|
|
|
! <span style="color: #b22222;">return</span>
|
|
|
|
|
!<span style="color: #b22222;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">if</span> (walk_num <= 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_5
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
|
|
|
|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,walk_num
|
|
|
|
|
info = qmckl_distance_rescaled(context, <span style="color: #8b2252;">'T'</span>, <span style="color: #8b2252;">'T'</span>, elec_num, nucl_num, <span style="color: #a020f0;">&</span>
|
|
|
|
|
elec_coord(1,1,k), elec_num, <span style="color: #a020f0;">&</span>
|
|
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nucl_coord, nucl_num, <span style="color: #a020f0;">&</span>
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en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
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<span style="color: #a020f0;">if</span> (info /= QMCKL_SUCCESS) <span style="color: #a020f0;">then</span>
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<span style="color: #a020f0;">exit</span>
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<span style="color: #a020f0;">endif</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_en_distance_rescaled_f</span>
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</pre>
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</div>
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</div>
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</div>
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2021-06-03 18:27:13 +02:00
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<div id="outline-container-orgbb2a2b8" class="outline-4">
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<h4 id="orgbb2a2b8"><span class="section-number-4">2.4.3</span> Test</h4>
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2021-05-26 11:42:24 +02:00
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<div class="outline-text-4" id="text-2-4-3">
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<div class="org-src-container">
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<pre class="src src-c">
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_electron_provided</span>(<span style="color: #a0522d;">context</span>));
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rc = qmckl_set_nucleus_num (context, nucl_num);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
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<span style="color: #0000ff;">assert</span>(rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_charge (context, charge);
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<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_coord (context, <span style="color: #8b2252;">'T'</span>, nucl_coord);
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<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
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<span style="color: #0000ff;">assert</span>(<span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>));
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<span style="color: #228b22;">double</span> <span style="color: #a0522d;">en_distance_rescaled</span>[walk_num][nucl_num][elec_num];
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rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]));
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<span style="color: #0000ff;">assert</span> (rc == QMCKL_SUCCESS);
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// <span style="color: #b22222;">TODO: check exact values</span>
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//// <span style="color: #b22222;">(e,n,w) in Fortran notation</span>
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//// <span style="color: #b22222;">(1,1,1)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);</span>
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//
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//// <span style="color: #b22222;">(1,2,1)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);</span>
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//
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//// <span style="color: #b22222;">(2,1,1)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);</span>
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//
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//// <span style="color: #b22222;">(1,1,2)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);</span>
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//
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//// <span style="color: #b22222;">(1,2,2)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);</span>
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//
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//// <span style="color: #b22222;">(2,1,2)</span>
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//<span style="color: #b22222;">assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);</span>
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2021-04-26 01:49:12 +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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</div>
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</div>
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2021-04-21 01:58:32 +02:00
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</div>
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<div id="postamble" class="status">
|
2021-04-30 01:35:52 +02:00
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<p class="author">Author: TREX CoE</p>
|
2021-06-03 18:27:13 +02:00
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<p class="date">Created: 2021-06-03 Thu 16:27</p>
|
2021-04-21 01:58:32 +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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