2021-11-17 14:09:00 +01:00
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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2022-02-19 19:26:36 +01:00
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<!-- 2022-02-19 Sat 18:26 -->
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2021-11-17 14:09:00 +01:00
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Local Energy</title>
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<meta name="author" content="TREX CoE" />
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#org-div-home-and-up
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#org-info-js_console-label
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/*]]>*/-->
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<script type="text/javascript" src="org-info.js">
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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>
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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_HOME", "index.html");
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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("VIEW_BUTTONS", "0");
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org_html_manager.set("MOUSE_HINT", "underline");
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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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<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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</head>
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Local Energy</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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2022-02-19 19:26:36 +01:00
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<li><a href="#org30fd6c5">1. Context</a>
|
2021-11-17 14:09:00 +01:00
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<ul>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#orge3644fc">1.1. Data structure</a></li>
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2021-11-17 14:09:00 +01:00
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</ul>
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</li>
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2022-02-19 19:26:36 +01:00
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<li><a href="#orgdc01db9">2. Computation</a>
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2021-11-17 14:09:00 +01:00
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<ul>
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2022-02-19 19:26:36 +01:00
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<li><a href="#orgfb44799">2.1. Kinetic energy</a>
|
2021-11-17 14:09:00 +01:00
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<ul>
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2022-02-19 19:26:36 +01:00
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<li><a href="#orgfb4ee9d">2.1.1. Get</a></li>
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<li><a href="#orga3d41f2">2.1.2. Provide</a></li>
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<li><a href="#orgf1b4e81">2.1.3. Compute kinetic enregy</a></li>
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<li><a href="#orga51ce77">2.1.4. Test</a></li>
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2021-11-17 14:09:00 +01:00
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</ul>
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</li>
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2022-02-19 19:26:36 +01:00
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<li><a href="#org53bae04">2.2. Potential energy</a>
|
2021-11-17 14:09:00 +01:00
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<ul>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#org6f91497">2.2.1. Get</a></li>
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<li><a href="#org86fdc8d">2.2.2. Provide</a></li>
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<li><a href="#org9f2dc0f">2.2.3. Compute potential enregy</a></li>
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<li><a href="#org0b82db7">2.2.4. Test</a></li>
|
2021-11-17 14:09:00 +01:00
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</ul>
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</li>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#orgc5b214a">2.3. Local energy</a>
|
2021-11-17 14:09:00 +01:00
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<ul>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#org39d641e">2.3.1. Get</a></li>
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<li><a href="#orgb6db322">2.3.2. Provide</a></li>
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<li><a href="#org51b3640">2.3.3. Compute local enregy</a></li>
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<li><a href="#org85ba068">2.3.4. Test</a></li>
|
2021-11-17 14:09:00 +01:00
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</ul>
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</li>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#orgc94676c">2.4. Drift vector</a>
|
2021-11-17 14:09:00 +01:00
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<ul>
|
2022-02-19 19:26:36 +01:00
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<li><a href="#orgdb92562">2.4.1. Get</a></li>
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<li><a href="#orge823c31">2.4.2. Provide</a></li>
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<li><a href="#org75b907b">2.4.3. Compute drift vector</a></li>
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<li><a href="#orge264516">2.4.4. Test</a></li>
|
2021-11-17 14:09:00 +01:00
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</ul>
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</li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-org30fd6c5" class="outline-2">
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<h2 id="org30fd6c5"><span class="section-number-2">1</span> Context</h2>
|
2021-11-17 14:09:00 +01:00
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<div class="outline-text-2" id="text-1">
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<p>
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The following arrays are stored in the context:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<td class="org-left"> </td>
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</tbody>
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</table>
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<p>
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Computed data:
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</p>
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<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left"><code>e_kin</code></td>
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<td class="org-left"><code>[walk_num]</code></td>
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<td class="org-left">total kinetic energy</td>
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</tr>
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<tr>
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<td class="org-left"><code>e_pot</code></td>
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<td class="org-left"><code>[walk_num]</code></td>
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<td class="org-left">total potential energy</td>
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</tr>
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<tr>
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<td class="org-left"><code>e_local</code></td>
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<td class="org-left"><code>[walk_num]</code></td>
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<td class="org-left">local energy</td>
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</tr>
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<tr>
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<td class="org-left"><code>r_drift</code></td>
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<td class="org-left"><code>[3][walk_num][elec_num]</code></td>
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<td class="org-left">The drift vector</td>
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</tr>
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<tr>
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<td class="org-left"><code>y_move</code></td>
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<td class="org-left"><code>[3][walk_num]</code></td>
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<td class="org-left">The diffusion move</td>
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<tr>
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<td class="org-left"><code>accep_prob</code></td>
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<td class="org-left"><code>[walk_num]</code></td>
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<td class="org-left">The acceptance probability</td>
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</tr>
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</tbody>
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</table>
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orge3644fc" class="outline-3">
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<h3 id="orge3644fc"><span class="section-number-3">1.1</span> Data structure</h3>
|
2021-11-17 14:09:00 +01:00
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<div class="outline-text-3" id="text-1-1">
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_local_energy_struct</span> {
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<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_kin</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_pot</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">e_local</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">accep_prob</span>;
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<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">r_drift</span>;
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|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">y_move</span>;
|
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">e_kin_date</span>;
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">e_pot_date</span>;
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">e_local_date</span>;
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">accep_prob_date</span>;
|
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">r_drift_date</span>;
|
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|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">y_move_date</span>;
|
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|
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
|
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|
|
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
|
|
|
|
|
} <span style="color: #228b22;">qmckl_local_energy_struct</span>;
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
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<p>
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|
|
The <code>uninitialized</code> integer contains one bit set to one for each
|
|
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|
|
initialization function which has not been called. It becomes equal
|
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|
|
|
to zero after all initialization functions have been called. The
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|
struct is then initialized and <code>provided == true</code>.
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Some values are initialized by default, and are not concerned by
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this mechanism.
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</p>
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</div>
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</div>
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orgdc01db9" class="outline-2">
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<h2 id="orgdc01db9"><span class="section-number-2">2</span> Computation</h2>
|
2021-11-17 14:09:00 +01:00
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<div class="outline-text-2" id="text-2">
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</div>
|
2022-02-19 19:26:36 +01:00
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|
<div id="outline-container-orgfb44799" class="outline-3">
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|
|
<h3 id="orgfb44799"><span class="section-number-3">2.1</span> Kinetic energy</h3>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-3" id="text-2-1">
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|
<p>
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|
Where the kinetic energy is given as:
|
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|
</p>
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|
|
<p>
|
|
|
|
|
\[
|
2022-01-17 16:13:34 +01:00
|
|
|
KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
|
2021-11-17 14:09:00 +01:00
|
|
|
\]
|
|
|
|
|
</p>
|
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<p>
|
|
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|
|
The laplacian of the wavefunction in the single-determinant
|
|
|
|
|
case is given as follows:
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|
</p>
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<p>
|
|
|
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|
\[
|
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|
|
|
\frac{\bigtriangleup \Psi(r)}{\Psi(r)} = \sum_{j=1}^{N_e} \bigtriangleup \Phi_j(r_i) D_{ji}^{-1}(r)
|
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|
\]
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</p>
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orgfb4ee9d" class="outline-4">
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|
<h4 id="orgfb4ee9d"><span class="section-number-4">2.1.1</span> Get</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
|
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|
<div class="org-src-container">
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|
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|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_kinetic_energy</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;">kinetic_energy</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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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orga3d41f2" class="outline-4">
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|
<h4 id="orga3d41f2"><span class="section-number-4">2.1.2</span> Provide</h4>
|
2021-11-17 14:09:00 +01:00
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orgf1b4e81" class="outline-4">
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|
<h4 id="orgf1b4e81"><span class="section-number-4">2.1.3</span> Compute kinetic enregy</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-1-3">
|
2022-02-19 19:26:36 +01:00
|
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|
<table id="org1f71779" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-11-17 14:09:00 +01:00
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<colgroup>
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<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left"><code>qmckl_context</code></td>
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<td class="org-left"><code>context</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>walk_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>det_num_alpha</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of determinants</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>det_num_beta</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of determinants</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>alpha_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>beta_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>elec_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>mo_index_alpha[det_num_alpha][walk_num][alpha_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">MO indices for electrons</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>mo_index_beta[det_num_beta][walk_num][beta_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">MO indices for electrons</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>mo_num</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of MOs</td>
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Value, gradients and Laplacian of the MOs</td>
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>det_value_alpha[det_num_alpha][walk_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Det of wavefunction</td>
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>det_value_beta[det_num_beta][walk_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Det of wavefunction</td>
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
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|
</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>e_kin[walk_num]</code></td>
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<td class="org-left">out</td>
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<td class="org-left">Kinetic energy</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_kinetic_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
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det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, <span style="color: #a020f0;">&</span>
|
|
|
|
|
mo_num, mo_vgl, det_value_alpha, det_value_beta, det_inv_matrix_alpha, det_inv_matrix_beta, e_kin) <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;"> walk_num</span>
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
|
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
|
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<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
|
|
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|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
|
|
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|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num, walk_num, det_num_beta)</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
|
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|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_value_alpha(walk_num, det_num_alpha)</span>
|
|
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_value_beta(walk_num, det_num_beta)</span>
|
|
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|
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
|
|
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|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
|
|
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|
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_kin(walk_num)</span>
|
|
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|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> tmp_e</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
|
|
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|
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|
|
info = QMCKL_SUCCESS
|
|
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|
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|
|
<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> (walk_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>
|
|
|
|
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|
<span style="color: #a020f0;">if</span> (alpha_num <= 0) <span style="color: #a020f0;">then</span>
|
|
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|
|
info = QMCKL_INVALID_ARG_3
|
|
|
|
|
<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> (beta_num < 0) <span style="color: #a020f0;">then</span>
|
|
|
|
|
info = QMCKL_INVALID_ARG_4
|
|
|
|
|
<span style="color: #a020f0;">return</span>
|
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|
<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_5
|
|
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|
|
<span style="color: #a020f0;">return</span>
|
|
|
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|
<span style="color: #a020f0;">endif</span>
|
|
|
|
|
|
|
|
|
|
e_kin = 0.0d0
|
|
|
|
|
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
|
|
|
|
|
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
|
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|
! <span style="color: #b22222;">Alpha part</span>
|
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|
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
|
|
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|
|
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
|
|
|
|
|
mo_id = mo_index_alpha(imo, iwalk, idet)
|
|
|
|
|
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
|
|
|
mo_vgl(mo_id, ielec, 5)
|
|
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|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
! <span style="color: #b22222;">Beta part</span>
|
|
|
|
|
<span style="color: #a020f0;">do</span> imo = 1, beta_num
|
|
|
|
|
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
|
|
|
|
|
mo_id = mo_index_beta(imo, iwalk, idet)
|
|
|
|
|
e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
|
|
|
|
|
mo_vgl(mo_id, alpha_num + ielec, 5)
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_kinetic_energy_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
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|
|
|
|
|
|
<div class="org-src-container">
|
|
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|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_kinetic_energy</span> (
|
2022-01-06 02:30:32 +01:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_alpha</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_value_beta</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #228b22;">e_kin</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
2021-11-17 14:09:00 +01:00
|
|
|
</pre>
|
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</div>
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</div>
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</div>
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|
2022-02-19 19:26:36 +01:00
|
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<div id="outline-container-orga51ce77" class="outline-4">
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<h4 id="orga51ce77"><span class="section-number-4">2.1.4</span> Test</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
</div>
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|
</div>
|
2022-02-19 19:26:36 +01:00
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|
<div id="outline-container-org53bae04" class="outline-3">
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<h3 id="org53bae04"><span class="section-number-3">2.2</span> Potential energy</h3>
|
2021-11-17 14:09:00 +01:00
|
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|
<div class="outline-text-3" id="text-2-2">
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<p>
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The potential energy is the sum of all the following terms
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|
</p>
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<p>
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\[
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|
PE = \mathcal{V}_{ee} + \mathcal{V}_{en} + \mathcal{V}_{nn}
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|
|
\]
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</p>
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<p>
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The potential for is calculated as the sum of single electron
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contributions.
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</p>
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<p>
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\[
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\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j<i} \frac{1}{r_{ij}}
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|
\]
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|
</p>
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<p>
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\[
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|
\mathcal{V}_{en} = - \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
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\]
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</p>
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<p>
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\[
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\mathcal{V}_{nn} = \sum_{A=1}^{N_n}\sum_{B<A}\frac{Z_A Z_B}{r_{AB}}
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\]
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</p>
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</div>
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2022-02-19 19:26:36 +01:00
|
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<div id="outline-container-org6f91497" class="outline-4">
|
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|
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|
<h4 id="org6f91497"><span class="section-number-4">2.2.1</span> Get</h4>
|
2021-11-17 14:09:00 +01:00
|
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|
<div class="outline-text-4" id="text-2-2-1">
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|
<div class="org-src-container">
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|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_potential_energy</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;">potential_energy</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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|
2022-02-19 19:26:36 +01:00
|
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<div id="outline-container-org86fdc8d" class="outline-4">
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|
<h4 id="org86fdc8d"><span class="section-number-4">2.2.2</span> Provide</h4>
|
2021-11-17 14:09:00 +01:00
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</div>
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|
2022-02-19 19:26:36 +01:00
|
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<div id="outline-container-org9f2dc0f" class="outline-4">
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|
<h4 id="org9f2dc0f"><span class="section-number-4">2.2.3</span> Compute potential enregy</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-2-3">
|
2022-02-19 19:26:36 +01:00
|
|
|
<table id="org221b10e" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-11-17 14:09:00 +01:00
|
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<colgroup>
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<col class="org-left" />
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|
<col class="org-left" />
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<col class="org-left" />
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<col class="org-left" />
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</colgroup>
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<tbody>
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<tr>
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<td class="org-left"><code>qmckl_context</code></td>
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<td class="org-left"><code>context</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Global state</td>
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</tr>
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<tr>
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<td class="org-left"><code>int64_t</code></td>
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<td class="org-left"><code>walk_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>elec_num</code></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"><code>int64_t</code></td>
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<td class="org-left"><code>nucl_num</code></td>
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<td class="org-left">in</td>
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<td class="org-left">Number of MOs</td>
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</tr>
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<tr>
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|
<td class="org-left"><code>double</code></td>
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|
<td class="org-left"><code>ee_pot[walk_num]</code></td>
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|
<td class="org-left">in</td>
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|
<td class="org-left">ee potential</td>
|
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|
|
</tr>
|
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<tr>
|
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|
|
<td class="org-left"><code>double</code></td>
|
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|
|
|
<td class="org-left"><code>en_pot[walk_num]</code></td>
|
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|
|
<td class="org-left">in</td>
|
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|
|
|
<td class="org-left">en potential</td>
|
|
|
|
|
</tr>
|
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|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>repulsion</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">en potential</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>e_pot[walk_num]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Potential energy</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_potential_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
elec_num, nucl_num, ee_pot, en_pot, repulsion, e_pot) <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;"> walk_num</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;"> ee_pot(walk_num)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> en_pot(walk_num)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> repulsion</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_pot(walk_num)</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</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> (walk_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> (elec_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>
|
|
|
|
|
|
|
|
|
|
e_pot = 0.0d0 + repulsion
|
|
|
|
|
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
|
|
|
|
e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk)
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_potential_energy_f</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_potential_energy</span> (
|
2022-01-06 02:30:32 +01:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">nucl_num</span> <span style="color: #a0522d;">int64_t</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">ee_pot</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">en_pot</span>* <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">repulsion</span> <span style="color: #228b22;">double</span>,
|
|
|
|
|
<span style="color: #228b22;">e_pot</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
2021-11-17 14:09:00 +01:00
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-org0b82db7" class="outline-4">
|
|
|
|
|
<h4 id="org0b82db7"><span class="section-number-4">2.2.4</span> Test</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
</div>
|
|
|
|
|
</div>
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-orgc5b214a" class="outline-3">
|
|
|
|
|
<h3 id="orgc5b214a"><span class="section-number-3">2.3</span> Local energy</h3>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-3" id="text-2-3">
|
|
|
|
|
<p>
|
|
|
|
|
The local energy is the sum of kinetic and potential energies.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
\[
|
|
|
|
|
E_L = KE + PE
|
|
|
|
|
\]
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-org39d641e" class="outline-4">
|
|
|
|
|
<h4 id="org39d641e"><span class="section-number-4">2.3.1</span> Get</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<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_local_energy</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;">local_energy</span>);
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-orgb6db322" class="outline-4">
|
|
|
|
|
<h4 id="orgb6db322"><span class="section-number-4">2.3.2</span> Provide</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
</div>
|
|
|
|
|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-org51b3640" class="outline-4">
|
|
|
|
|
<h4 id="org51b3640"><span class="section-number-4">2.3.3</span> Compute local enregy</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-3-3">
|
2022-02-19 19:26:36 +01:00
|
|
|
<table id="orgc0d86f3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-11-17 14:09:00 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
|
|
|
<td class="org-left"><code>context</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>e_kin[walk_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">e kinetic</td>
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</tr>
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<tr>
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<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>e_pot[walk_num]</code></td>
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<td class="org-left">in</td>
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<td class="org-left">e potential</td>
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</tr>
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<tr>
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|
<td class="org-left"><code>double</code></td>
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<td class="org-left"><code>e_local[walk_num]</code></td>
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<td class="org-left">out</td>
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<td class="org-left">local energy</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_local_energy_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
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e_kin, e_pot, e_local) <span style="color: #a020f0;">&</span>
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|
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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;"> 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;"> e_kin(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;"> e_pot(walk_num)</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> e_local(walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</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> (walk_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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e_local = 0.0d0
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<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
|
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|
e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk)
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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_local_energy_f</span>
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|
</pre>
|
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</div>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_local_energy</span> (
|
2022-01-06 02:30:32 +01:00
|
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_kin</span>* <span style="color: #228b22;">double</span>,
|
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|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">e_pot</span>* <span style="color: #228b22;">double</span>,
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|
<span style="color: #228b22;">e_local</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
2021-11-17 14:09:00 +01:00
|
|
|
</pre>
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|
|
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</div>
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</div>
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</div>
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|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-org85ba068" class="outline-4">
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<h4 id="org85ba068"><span class="section-number-4">2.3.4</span> Test</h4>
|
2021-11-17 14:09:00 +01:00
|
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</div>
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</div>
|
2022-02-19 19:26:36 +01:00
|
|
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<div id="outline-container-orgc94676c" class="outline-3">
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<h3 id="orgc94676c"><span class="section-number-3">2.4</span> Drift vector</h3>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-3" id="text-2-4">
|
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|
|
|
<p>
|
2022-01-17 16:13:34 +01:00
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The drift vector is calculated as the ration of the gradient
|
2021-11-17 14:09:00 +01:00
|
|
|
with the determinant of the wavefunction.
|
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|
|
</p>
|
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<p>
|
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|
\[
|
|
|
|
|
\mathbf{F} = 2 \frac{\nabla \Psi}{\Psi}
|
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|
|
|
\]
|
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|
|
</p>
|
|
|
|
|
</div>
|
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|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-orgdb92562" class="outline-4">
|
|
|
|
|
<h4 id="orgdb92562"><span class="section-number-4">2.4.1</span> Get</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-4-1">
|
|
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|
<div class="org-src-container">
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|
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|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_drift_vector</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;">drift_vector</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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|
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|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-orge823c31" class="outline-4">
|
|
|
|
|
<h4 id="orge823c31"><span class="section-number-4">2.4.2</span> Provide</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
</div>
|
|
|
|
|
|
2022-02-19 19:26:36 +01:00
|
|
|
<div id="outline-container-org75b907b" class="outline-4">
|
|
|
|
|
<h4 id="org75b907b"><span class="section-number-4">2.4.3</span> Compute drift vector</h4>
|
2021-11-17 14:09:00 +01:00
|
|
|
<div class="outline-text-4" id="text-2-4-3">
|
2022-02-19 19:26:36 +01:00
|
|
|
<table id="org609d98d" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
2021-11-17 14:09:00 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
<colgroup>
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
|
|
|
|
|
<col class="org-left" />
|
|
|
|
|
</colgroup>
|
|
|
|
|
<tbody>
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>qmckl_context</code></td>
|
|
|
|
|
<td class="org-left"><code>context</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Global state</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>walk_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of walkers</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>det_num_alpha</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of determinants</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>det_num_beta</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of determinants</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>alpha_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>beta_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>elec_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>mo_index_alpha[det_num_alpha][walk_num][alpha_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">MO indices for electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>mo_index_beta[det_num_beta][walk_num][beta_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">MO indices for electrons</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>int64_t</code></td>
|
|
|
|
|
<td class="org-left"><code>mo_num</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Number of MOs</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>mo_vgl[5][elec_num][mo_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>det_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>det_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]</code></td>
|
|
|
|
|
<td class="org-left">in</td>
|
|
|
|
|
<td class="org-left">Value, gradients and Laplacian of the Det</td>
|
|
|
|
|
</tr>
|
|
|
|
|
|
|
|
|
|
<tr>
|
|
|
|
|
<td class="org-left"><code>double</code></td>
|
|
|
|
|
<td class="org-left"><code>r_drift[walk_num][elec_num][3]</code></td>
|
|
|
|
|
<td class="org-left">out</td>
|
|
|
|
|
<td class="org-left">Kinetic energy</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_drift_vector_f(context, walk_num, </span><span style="color: #a020f0;">&</span>
|
|
|
|
|
det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, <span style="color: #a020f0;">&</span>
|
|
|
|
|
mo_num, mo_vgl, det_inv_matrix_alpha, det_inv_matrix_beta, r_drift) <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;"> walk_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</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;"> mo_num</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num, walk_num, det_num_beta)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
|
|
|
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
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<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> r_drift(3,elec_num,walk_num)</span>
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<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</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> (walk_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> (alpha_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;">if</span> (beta_num < 0) <span style="color: #a020f0;">then</span>
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info = QMCKL_INVALID_ARG_4
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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_5
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<span style="color: #a020f0;">return</span>
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<span style="color: #a020f0;">endif</span>
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r_drift = 0.0d0
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<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
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<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
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! <span style="color: #b22222;">Alpha part</span>
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<span style="color: #a020f0;">do</span> imo = 1, alpha_num
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<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
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mo_id = mo_index_alpha(imo, iwalk, idet)
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r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, ielec, 2)
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r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, ielec, 3)
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r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, ielec, 4)
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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! <span style="color: #b22222;">Beta part</span>
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<span style="color: #a020f0;">do</span> imo = 1, beta_num
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<span style="color: #a020f0;">do</span> ielec = 1, beta_num
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mo_id = mo_index_beta(imo, iwalk, idet)
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r_drift(1,alpha_num + ielec,iwalk) = r_drift(1,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
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2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, alpha_num + ielec, 2)
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r_drift(2,alpha_num + ielec,iwalk) = r_drift(2,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
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2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, alpha_num + ielec, 3)
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r_drift(3,alpha_num + ielec,iwalk) = r_drift(3,alpha_num + ielec,iwalk) + <span style="color: #a020f0;">&</span>
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2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * <span style="color: #a020f0;">&</span>
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mo_vgl(mo_id, alpha_num + ielec, 4)
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end do</span>
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<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_drift_vector_f</span>
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</pre>
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</div>
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<div class="org-src-container">
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<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_drift_vector</span> (
|
2022-01-06 02:30:32 +01:00
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">context</span> <span style="color: #a0522d;">qmckl_context</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">walk_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_alpha</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_num_beta</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">alpha_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">beta_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">elec_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_alpha</span>* <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_index_beta</span>* <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_num</span> <span style="color: #a0522d;">int64_t</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">mo_vgl</span>* <span style="color: #228b22;">double</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_alpha</span>* <span style="color: #228b22;">double</span>,
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<span style="color: #a020f0;">const</span> <span style="color: #228b22;">det_inv_matrix_beta</span>* <span style="color: #228b22;">double</span>,
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<span style="color: #228b22;">r_drift</span>* <span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span> );
|
2021-11-17 14:09:00 +01:00
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</pre>
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</div>
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</div>
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</div>
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2022-02-19 19:26:36 +01:00
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<div id="outline-container-orge264516" class="outline-4">
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<h4 id="orge264516"><span class="section-number-4">2.4.4</span> Test</h4>
|
2021-11-17 14:09:00 +01:00
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
|
2022-02-19 19:26:36 +01:00
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<p class="date">Created: 2022-02-19 Sat 18:26</p>
|
2021-11-17 14:09:00 +01:00
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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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